Gaussian 16 GINC-C305-007 MDIXON21 Title Card Required ES64L-G16RevC.01 22-Dec-2025 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 42 42 (5D, 7F) def2TZVP RM062X def2TZVP FTS # opt=(calcfc,ts,noeigen,maxstep=4,notrust) freq scrf=(solvent=acetonitrile) nosymm def2tzvp m062x 318.2398999999999 0 1 AuxInfo=1/0/N:1;2;3;4;9;10;14;18;19;22;32;33;34;35;37;39;21;5;6;7;8;23;24;11;12;13;15;16;17;20;25;26;27;28;29;30;31;36;38;40;41;42/rA:42nC0C0C0C0O0O0O0O0C0C0H0H0H0C0H0H0H0C0C0H0N0C0O0S0H0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9281,1.1208,-1.2444;.0692,.3095,-.377;-1.0009,-.3364,-.9874;-.8129,1.0815,-2.8793;-1.1791,-.22,-2.4011;.5174,1.421,-2.4476;2.0805,1.5506,-.868;-1.8012,-1.0264,-.2938;.2581,.082,1.0437;-.8798,1.0673,-4.4193;-1.8765,.8511,-4.7253;-.5939,2.0183,-4.8054;-.2188,.3132,-4.7962;-1.7871,2.1431,-2.3152;-1.5324,3.1022,-2.6928;-2.7851,1.909,-2.611;-1.727,2.1471,-1.256;.5837,1.2416,3.3504;2.0443,1.4708,2.771;2.7599,1.2749,3.5432;-.084,-1.1803,1.3286;.0268,-1.6534,2.7151;2.1993,.5545,1.6641;-.5817,1.2987,1.9986;-.3946,-1.7946,.6011;.5291,.2754,3.7974;2.1704,2.4731,2.4098;.3601,1.984,4.091;-.6575,-2.4535,2.8809;2.3661,1.1456,.4347;-.2047,-.8465,3.3827;1.4779,-2.1478,2.9728;2.0357,-2.0496,4.2593;2.2399,-2.6821,1.9173;3.3676,-2.4591,4.4866;1.4414,-1.6571,5.0607;3.5734,-3.086,2.1438;1.8056,-2.7814,.9435;4.1372,-2.9709,3.4274;3.7942,-2.3818,5.4734;4.161,-3.4797,1.3312;5.1556,-3.2744,3.5942; g16 /opt/apps/gaussian/16rC.01/g16/l1.exe "/tmp/Gau-278692.inp" -scrdir="/tmp/" nprocshared=64 mem=128GB # opt=(calcfc,ts,noeigen,maxstep=4,notrust) freq scrf=(solvent=acetoni 1/5=1,8=4,9=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=4,9=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=4,9=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 Add virtual bond connecting atoms H30 and O7 Dist= 2.63D+00. Add virtual bond connecting atoms H30 and O23 Dist= 2.60D+00. Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 1 2 2 3 3 4 4 4 4 7 9 9 10 10 10 14 14 14 18 18 18 18 19 19 19 21 21 22 22 22 23 32 32 33 33 34 34 35 35 37 37 39 2 6 7 3 9 5 8 5 6 10 14 30 21 24 11 12 13 15 16 17 19 24 26 28 20 23 27 22 25 29 31 32 30 33 34 35 36 37 38 39 40 39 41 42 1.4657 1.3064 1.2862 1.391 1.4512 1.4297 1.264 1.4341 1.4392 1.5415 1.5472 1.3938 1.3385 1.76 1.0648 1.0655 1.0713 1.0617 1.067 1.061 1.588 1.7857 1.0659 1.0722 1.0708 1.4453 1.0729 1.4692 1.0016 1.0658 1.0725 1.5546 1.3743 1.4057 1.4072 1.4119 1.0721 1.4116 1.0709 1.4057 1.0778 1.4067 1.0773 1.0757 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 2 2 6 1 1 3 2 2 5 5 5 5 6 6 10 3 1 1 2 2 21 4 4 4 11 11 12 4 4 4 15 15 16 19 19 19 24 24 26 18 18 18 20 20 23 9 9 22 21 21 21 29 29 31 19 9 7 22 22 33 32 32 35 32 32 37 33 33 39 34 34 39 35 35 37 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 5 6 7 9 9 9 10 10 10 10 10 10 14 14 14 14 14 14 18 18 18 18 18 18 19 19 19 19 19 19 21 21 21 22 22 22 22 22 22 23 24 30 32 32 32 33 33 33 34 34 34 35 35 35 37 37 37 39 39 39 6 7 7 3 9 9 5 8 8 6 10 14 10 14 14 4 4 30 21 24 24 11 12 13 12 13 13 15 16 17 16 17 17 24 26 28 26 28 28 20 23 27 23 27 27 22 25 25 29 31 32 31 32 32 30 18 23 33 34 34 35 36 36 37 38 38 39 40 40 39 41 41 37 42 42 119.2088 122.4667 118.3243 116.627 126.1445 117.1918 119.4719 119.9856 120.5409 110.4942 108.2781 109.8989 109.991 108.1058 110.0737 111.8257 120.8413 111.1006 108.8419 111.143 114.486 109.2419 110.0046 109.3466 109.1638 109.4848 109.5845 109.8244 109.7161 109.324 108.9015 109.757 109.3035 108.63 109.3242 110.1091 108.2412 111.388 109.1059 108.978 106.6508 111.4566 111.3842 109.583 108.7722 119.0343 120.2036 120.753 109.887 109.2005 109.2211 109.2357 109.5591 109.7244 115.1847 94.4281 159.4296 119.9938 120.1254 119.878 120.0929 119.3281 120.5782 119.989 119.8462 120.1648 120.0516 119.9967 119.9515 120.1069 119.9216 119.9711 119.8617 120.28 119.8583 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 6 6 7 7 2 7 2 6 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 1 2 2 24 24 2 21 24 24 24 26 26 26 28 28 28 19 26 28 18 20 27 9 9 9 25 25 25 21 21 29 29 31 31 19 22 22 34 34 22 22 33 33 32 32 36 36 32 32 38 38 33 33 40 40 34 34 41 41 1 1 1 1 1 1 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 7 9 9 9 9 9 9 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 21 21 21 21 21 21 22 22 22 22 22 22 23 32 32 32 32 32 32 32 32 33 33 33 33 34 34 34 34 35 35 35 35 37 37 37 37 2 2 2 2 6 6 7 7 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 30 21 21 21 21 24 24 19 19 19 19 19 19 19 19 19 24 24 24 23 23 23 22 22 22 22 22 22 32 32 32 32 32 32 30 33 33 33 33 34 34 34 34 35 35 35 35 37 37 37 37 39 39 39 39 39 39 39 39 3 9 3 9 4 4 30 30 5 8 5 8 21 24 21 24 4 4 3 3 3 1 1 1 11 12 13 11 12 13 11 12 13 15 16 17 15 16 17 15 16 17 23 22 25 22 25 18 18 20 23 27 20 23 27 20 23 27 9 9 9 30 30 30 29 31 32 29 31 32 33 34 33 34 33 34 7 35 36 35 36 37 38 37 38 39 40 39 40 39 41 39 41 37 42 37 42 35 42 35 42 13.7112 -168.5624 -166.1312 11.5952 6.2615 -173.8895 -0.208 179.9482 2.1637 -178.2809 -175.7723 3.7831 -142.6143 90.4071 35.1008 -91.8779 -35.9215 144.5255 53.0458 173.5645 -66.1721 -40.1379 -159.6274 80.1601 61.2773 -178.9147 -58.5241 -177.8912 -58.0831 62.3075 -58.877 60.9311 -178.6783 -178.3326 -58.6637 61.1903 60.9974 -179.3337 -59.4798 -59.1632 60.5057 -179.6404 -1.405 179.8001 0.8927 -55.1565 125.9362 -149.7501 86.4277 -170.5558 -50.2041 68.3802 -52.634 67.7176 -173.698 67.2182 -172.4301 -53.8458 53.5159 -65.0909 174.9616 115.8615 -125.3455 -4.4639 154.1801 34.3812 -85.6114 -26.9187 -146.7176 93.2897 149.7686 -29.6228 -89.8219 90.7867 30.0988 -149.2926 -110.4826 -178.015 1.6791 1.378 -178.9279 177.7408 -2.2675 -1.6514 178.3403 -0.25 179.9094 -179.9402 0.2192 0.8001 -178.9789 -179.1915 1.0294 -0.6036 179.3583 179.2371 -0.8011 0.3287 -179.6333 -179.8924 0.1456 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 74 out of a maximum of 230 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.09449 0.00119 0.00186 0.00225 0.00280 0.00343 0.00496 0.00950 0.00991 0.01205 0.01256 0.01597 0.01708 0.01719 0.01784 0.01902 0.02077 0.02390 0.02457 0.02628 0.02760 0.02830 0.03144 0.03637 0.03991 0.04213 0.04260 0.04366 0.04410 0.04541 0.04633 0.04779 0.05129 0.05255 0.05779 0.06657 0.06921 0.06972 0.07191 0.07559 0.07668 0.08110 0.09561 0.09839 0.09993 0.10322 0.10653 0.10939 0.10978 0.11054 0.11579 0.11981 0.12169 0.12406 0.12514 0.13190 0.13541 0.13933 0.14403 0.15122 0.15265 0.16574 0.17560 0.17950 0.18063 0.18532 0.18721 0.19377 0.19717 0.19946 0.20453 0.20757 0.20835 0.21733 0.22829 0.23583 0.24131 0.24590 0.25417 0.26155 0.26743 0.27450 0.28587 0.29950 0.30294 0.31428 0.32995 0.34962 0.35747 0.36495 0.36927 0.37642 0.37813 0.38024 0.38198 0.38567 0.38787 0.38867 0.38929 0.39148 0.39468 0.39757 0.39774 0.39917 0.40103 0.40497 0.40904 0.41234 0.41849 0.42881 0.43429 0.44254 0.47461 0.48116 0.49768 0.57958 0.60389 0.65244 1.05664 1.59372 7.733598484e-12 0.00000000e+00 Linear search 1 2 0.00012217 0.00000001 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 2.64602 2.51350 2.38635 2.71207 2.81906 2.57880 2.29867 2.67757 2.71224 2.84928 2.86823 2.36599 2.55293 3.46300 2.05667 2.05689 2.05693 2.05745 2.05750 2.05750 2.90301 3.40259 2.05283 2.05483 2.05886 2.70186 2.05950 2.72936 1.90835 2.06202 2.06315 2.86781 2.16775 2.63016 2.62858 2.62436 2.04994 2.62413 2.04592 2.62496 2.04541 2.62548 2.04564 2.04510 2.10606 2.16427 2.01114 2.04960 2.07793 2.14993 2.01872 2.23230 2.03064 1.90063 1.86650 1.94383 1.85533 1.92313 1.97076 2.07947 2.03514 1.76147 1.99740 1.95607 2.04407 1.90887 1.91252 1.91388 1.90578 1.91079 1.91195 1.90598 1.89998 1.94714 1.90260 1.90442 1.90324 1.86059 1.94796 1.93474 1.94037 1.88145 1.89777 1.92607 1.93231 1.92401 1.88468 1.91591 1.87989 2.20502 2.01417 2.06375 1.86193 1.91213 2.00454 1.85614 1.90268 1.91983 1.87257 1.66796 2.84843 2.08981 2.11672 2.07642 2.10658 2.08664 2.08991 2.10305 2.08649 2.09339 2.09443 2.09151 2.09722 2.09830 2.08983 2.09505 2.08754 2.09756 2.09807 0.28476 -2.96795 -2.79075 0.23973 0.28010 -2.92205 0.21176 -2.86700 -0.25583 2.82367 3.00183 -0.20185 -2.72386 1.17807 0.29988 -2.08138 -0.33827 2.85799 0.86177 2.85991 -1.26252 -0.81999 -2.82538 1.31684 1.09582 -3.09885 -0.99967 3.12429 -1.07038 1.02880 -1.04827 1.04025 3.13942 -3.11878 -1.04331 1.05782 1.05323 3.12869 -1.05336 -1.01838 1.05708 -3.12497 -0.32000 -2.96173 0.20399 -0.62036 2.54536 -2.47961 1.44423 -2.45383 -0.36822 1.71011 -0.33202 1.75359 -2.45127 1.78627 -2.41130 -0.33298 0.61735 -1.50926 2.69549 1.74500 -2.42785 -0.35977 2.76866 0.76630 -1.40432 -0.39767 -2.40003 1.71253 2.64632 -0.51902 -1.54915 1.56869 0.47977 -2.68557 -2.18981 3.12700 -0.02521 0.00861 3.13959 -3.12624 0.03979 -0.00823 -3.12538 -0.00233 3.13192 -3.13329 0.00096 0.00158 -3.13461 3.11864 -0.01756 -0.00442 3.13427 -3.13864 0.00004 0.00480 -3.13389 3.14098 0.00229 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 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-0.00005 -0.00005 -0.00005 0.00002 0.00002 0.00002 0.00003 0.00003 0.00002 0.00020 0.00019 0.00019 0.00019 0.00019 0.00019 0.00020 0.00020 0.00019 0.00032 0.00032 0.00032 0.00033 0.00033 0.00032 0.00032 0.00032 0.00032 -0.00005 -0.00000 -0.00014 0.00005 -0.00010 0.00005 0.00000 0.00014 0.00014 0.00016 0.00015 0.00015 0.00017 0.00015 0.00014 0.00016 -0.00009 -0.00010 -0.00008 -0.00013 -0.00015 -0.00014 -0.00000 -0.00002 -0.00002 0.00014 0.00012 0.00013 -0.00014 -0.00012 -0.00016 -0.00014 -0.00015 -0.00014 0.00002 0.00002 0.00002 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 2.64603 2.51350 2.38635 2.71206 2.81905 2.57883 2.29870 2.67757 2.71224 2.84927 2.86823 2.36598 2.55291 3.46298 2.05668 2.05689 2.05693 2.05745 2.05750 2.05750 2.90303 3.40258 2.05282 2.05483 2.05886 2.70184 2.05950 2.72937 1.90835 2.06202 2.06315 2.86781 2.16776 2.63016 2.62858 2.62436 2.04994 2.62413 2.04592 2.62496 2.04541 2.62548 2.04564 2.04510 2.10607 2.16426 2.01114 2.04960 2.07793 2.14993 2.01872 2.23229 2.03065 1.90063 1.86649 1.94383 1.85533 1.92313 1.97076 2.07946 2.03516 1.76147 1.99741 1.95608 2.04409 1.90887 1.91251 1.91388 1.90578 1.91079 1.91195 1.90599 1.89998 1.94714 1.90260 1.90442 1.90324 1.86061 1.94794 1.93475 1.94037 1.88144 1.89776 1.92606 1.93231 1.92401 1.88468 1.91591 1.87990 2.20503 2.01416 2.06375 1.86192 1.91215 2.00452 1.85615 1.90268 1.91982 1.87260 1.66798 2.84844 2.08982 2.11671 2.07642 2.10658 2.08664 2.08991 2.10305 2.08649 2.09339 2.09443 2.09151 2.09722 2.09830 2.08983 2.09505 2.08754 2.09756 2.09807 0.28478 -2.96794 -2.79074 0.23973 0.28005 -2.92209 0.21179 -2.86698 -0.25580 2.82369 3.00187 -0.20182 -2.72384 1.17803 0.29988 -2.08143 -0.33832 2.85794 0.86180 2.85993 -1.26249 -0.81996 -2.82535 1.31686 1.09601 -3.09865 -0.99948 3.12448 -1.07019 1.02898 -1.04807 1.04045 3.13962 -3.11846 -1.04299 1.05814 1.05355 3.12902 -1.05304 -1.01806 1.05740 -3.12465 -0.32005 -2.96173 0.20385 -0.62031 2.54526 -2.47957 1.44423 -2.45368 -0.36808 1.71027 -0.33187 1.75373 -2.45111 1.78642 -2.41116 -0.33281 0.61726 -1.50936 2.69541 1.74487 -2.42799 -0.35991 2.76865 0.76628 -1.40433 -0.39753 -2.39991 1.71266 2.64619 -0.51914 -1.54930 1.56855 0.47962 -2.68571 -2.18979 3.12702 -0.02519 0.00861 3.13959 -3.12626 0.03978 -0.00823 -3.12538 -0.00233 3.13191 -3.13329 0.00096 0.00158 -3.13462 3.11863 -0.01756 -0.00442 3.13427 -3.13864 0.00004 0.00480 -3.13389 3.14098 0.00229 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000002 0.000601 0.000122 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.480939e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 1 2 2 3 3 4 4 4 4 7 9 9 10 10 10 14 14 14 18 18 18 18 19 19 19 21 21 22 22 22 23 32 32 33 33 34 34 35 35 37 37 39 2 6 7 3 9 5 8 5 6 10 14 30 21 24 11 12 13 15 16 17 19 24 26 28 20 23 27 22 25 29 31 32 30 33 34 35 36 37 38 39 40 39 41 42 1.4002 1.3301 1.2628 1.4352 1.4918 1.3646 1.2164 1.4169 1.4353 1.5078 1.5178 1.252 1.351 1.8325 1.0883 1.0885 1.0885 1.0888 1.0888 1.0888 1.5362 1.8006 1.0863 1.0874 1.0895 1.4298 1.0898 1.4443 1.0099 1.0912 1.0918 1.5176 1.1471 1.3918 1.391 1.3887 1.0848 1.3886 1.0827 1.3891 1.0824 1.3893 1.0825 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|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 2 2 6 1 1 3 2 2 5 5 5 5 6 6 10 3 1 1 2 2 21 4 4 4 11 11 12 4 4 4 15 15 16 19 19 19 24 24 26 18 18 18 20 20 23 9 9 22 21 21 21 29 29 31 19 9 7 22 22 33 32 32 35 32 32 37 33 33 39 34 34 39 35 35 37 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 5 6 7 9 9 9 10 10 10 10 10 10 14 14 14 14 14 14 18 18 18 18 18 18 19 19 19 19 19 19 21 21 21 22 22 22 22 22 22 23 24 30 32 32 32 33 33 33 34 34 34 35 35 35 37 37 37 39 39 39 6 7 7 3 9 9 5 8 8 6 10 14 10 14 14 4 4 30 21 24 24 11 12 13 12 13 13 15 16 17 16 17 17 24 26 28 26 28 28 20 23 27 23 27 27 22 25 25 29 31 32 31 32 32 30 18 23 33 34 34 35 36 36 37 38 38 39 40 40 39 41 41 37 42 42 120.6685 124.0033 115.2296 117.4332 119.0568 123.1819 115.6642 127.9012 116.3469 108.8983 106.9423 111.3732 106.3025 110.1871 112.916 119.1449 116.6052 100.9249 114.4427 112.0746 117.1165 109.3701 109.5792 109.657 109.193 109.4802 109.5467 109.2049 108.861 111.5632 109.0111 109.1154 109.0475 106.6037 111.6096 110.8524 111.175 107.7994 108.734 110.356 110.713 110.2375 107.9845 109.7737 107.7097 126.3384 115.4035 118.2444 106.6805 109.5568 114.8515 106.3491 109.0156 109.9983 107.2904 95.5668 163.2028 119.7373 121.279 118.97 120.6983 119.5559 119.743 120.4961 119.5469 119.9422 120.0022 119.8347 120.1618 120.2236 119.7384 120.0373 119.6074 120.1816 120.2107 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 6 6 7 7 2 7 2 6 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 1 2 2 24 24 2 21 24 24 24 26 26 26 28 28 28 19 26 28 18 20 27 9 9 9 25 25 25 21 21 29 29 31 31 19 22 22 34 34 22 22 33 33 32 32 36 36 32 32 38 38 33 33 40 40 34 34 41 1 1 1 1 1 1 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 7 9 9 9 9 9 9 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 21 21 21 21 21 21 22 22 22 22 22 22 23 32 32 32 32 32 32 32 32 33 33 33 33 34 34 34 34 35 35 35 35 37 37 37 2 2 2 2 6 6 7 7 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 30 21 21 21 21 24 24 19 19 19 19 19 19 19 19 19 24 24 24 23 23 23 22 22 22 22 22 22 32 32 32 32 32 32 30 33 33 33 33 34 34 34 34 35 35 35 35 37 37 37 37 39 39 39 39 39 39 39 3 9 3 9 4 4 30 30 5 8 5 8 21 24 21 24 4 4 3 3 3 1 1 1 11 12 13 11 12 13 11 12 13 15 16 17 15 16 17 15 16 17 23 22 25 22 25 18 18 20 23 27 20 23 27 20 23 27 9 9 9 30 30 30 29 31 32 29 31 32 33 34 33 34 33 34 7 35 36 35 36 37 38 37 38 39 40 39 40 39 41 39 41 37 42 37 42 35 42 35 16.3153 -170.0508 -159.8981 13.7358 16.0487 -167.421 12.1329 -164.2669 -14.6582 161.7842 171.9922 -11.5654 -156.0654 67.4985 17.1817 -119.2544 -19.3812 163.7509 49.376 163.8608 -72.337 -46.982 -161.8822 75.4493 62.7856 -177.5509 -57.2771 179.0084 -61.3281 58.9456 -60.0616 59.6019 179.8756 -178.6929 -59.7775 60.6086 60.3454 179.2608 -60.3531 -58.3491 60.5663 -179.0476 -18.3346 -169.6944 11.688 -35.5439 145.8385 -142.0713 82.7483 -140.594 -21.0972 97.982 -19.0236 100.4733 -140.4476 102.3459 -138.1572 -19.0781 35.3717 -86.4743 154.4403 99.9813 -139.1055 -20.6133 158.6324 43.9058 -80.4616 -22.7851 -137.5117 98.1209 151.6232 -29.7378 -88.7596 89.8795 27.489 -153.872 -125.4669 179.164 -1.4445 0.4935 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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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1.389070 3.387097 1.389345 3.388442 0.000000 8.505839 7.782246 8.623525 10.488267 9.942688 9.827960 8.145121 8.452594 6.346460 11.860761 12.469891 12.390807 11.852303 10.675830 11.264209 11.325593 9.778467 5.004259 5.068502 4.183890 5.817373 4.660300 5.843138 6.404891 6.489363 4.111414 5.806848 5.454063 5.071883 6.916304 4.693260 3.393976 2.143788 3.857000 1.082386 2.465408 3.384763 4.939502 2.147541 0.000000 6.808314 6.296651 6.934977 8.717744 8.044026 7.936700 6.483833 6.814522 5.402403 9.763474 10.455684 10.380233 9.390830 9.493166 10.135929 10.191385 8.936181 5.584716 4.567393 3.688859 4.925867 4.677154 4.443843 6.534574 5.104412 5.318795 5.196390 6.400062 5.099435 5.337712 5.483713 3.390852 3.852407 2.142758 3.384008 4.937173 1.082507 2.466034 2.146572 4.281819 0.000000 8.400195 7.850276 8.657588 10.466102 9.881849 9.655569 7.936194 8.529318 6.636871 11.666774 12.364197 12.215335 11.436210 10.988468 11.576497 11.709429 10.258225 5.839937 5.212848 4.138525 6.156838 5.393483 5.709401 7.219036 6.613165 5.272308 5.808318 6.416247 5.832708 6.704706 5.852350 3.876086 3.387603 3.389802 2.147612 4.281594 2.148167 4.282554 1.082219 2.476985 2.475763 0.000000 0.5847241 0.1439409 0.1376832 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 35.6880, EpsInf= 1.8069) Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 123 vectors produced by pass 0 Test12= 6.62D-14 1.00D-09 XBig12= 1.46D-01 1.11D-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= 5.18D-02 5.86D-02. 123 vectors produced by pass 2 Test12= 6.62D-14 1.00D-09 XBig12= 1.26D-03 4.75D-03. 123 vectors produced by pass 3 Test12= 6.62D-14 1.00D-09 XBig12= 2.32D-05 3.90D-04. 123 vectors produced by pass 4 Test12= 6.62D-14 1.00D-09 XBig12= 2.67D-07 3.43D-05. 123 vectors produced by pass 5 Test12= 6.62D-14 1.00D-09 XBig12= 1.96D-09 2.60D-06. 117 vectors produced by pass 6 Test12= 6.62D-14 1.00D-09 XBig12= 1.13D-11 1.99D-07. 35 vectors produced by pass 7 Test12= 6.62D-14 1.00D-09 XBig12= 5.31D-14 1.29D-08. 7 vectors produced by pass 8 Test12= 6.62D-14 1.00D-09 XBig12= 1.90D-15 3.92D-09. 7 vectors produced by pass 9 Test12= 6.62D-14 1.00D-09 XBig12= 7.19D-15 6.08D-09. 7 vectors produced by pass 10 Test12= 6.62D-14 1.00D-09 XBig12= 1.17D-14 1.05D-08. 6 vectors produced by pass 11 Test12= 6.62D-14 1.00D-09 XBig12= 4.69D-15 4.24D-09. 5 vectors produced by pass 12 Test12= 6.62D-14 1.00D-09 XBig12= 3.74D-15 4.42D-09. 4 vectors produced by pass 13 Test12= 6.62D-14 1.00D-09 XBig12= 3.14D-15 5.98D-09. 3 vectors produced by pass 14 Test12= 6.62D-14 1.00D-09 XBig12= 1.90D-15 3.42D-09. 2 vectors produced by pass 15 Test12= 6.62D-14 1.00D-09 XBig12= 1.53D-15 2.67D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 931 with 129 vectors. End of Minotr F.D. properties file 721 does not exist. 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 6 6 6 6 8 8 8 8 6 6 1 1 1 6 1 1 1 6 6 1 7 6 8 16 1 1 1 1 1 1 1 6 6 6 6 1 6 1 6 1 1 1 0.003961039 -0.016603422 0.059502866 0.043640948 0.036569370 -0.057752147 -0.051468242 -0.034411015 0.012426183 -0.029086497 0.006066248 -0.003456306 0.011810896 0.013279967 0.036392991 0.011591697 -0.000081531 -0.017110143 -0.020533801 -0.014503964 0.015865157 0.007131652 0.021304742 -0.070567280 -0.037664035 -0.032944326 -0.011630946 0.014500661 -0.007949617 0.031443913 -0.015748770 -0.003725397 -0.002099809 0.004921472 0.014802689 -0.003978723 0.007810361 -0.008754064 -0.005189761 0.017158837 -0.021766469 -0.009791933 0.006133182 0.016967941 -0.006632181 -0.013289489 -0.005408276 -0.004956880 -0.000246339 0.002570246 0.020708320 0.033110462 0.021401394 -0.005783330 -0.037223782 -0.022651227 -0.026127088 0.009884369 -0.008105176 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3.28387 3.29198 3.29304 3.30461 3.30887 3.31439 3.32302 3.32992 3.33468 3.33741 3.33814 3.34788 3.35082 3.35554 3.36543 3.36790 3.37233 3.38065 3.38456 3.39142 3.39275 3.40448 3.40565 3.41572 3.42155 3.42346 3.43915 3.44215 3.44400 3.45058 3.45680 3.46071 3.46541 3.46702 3.47409 3.48213 3.48975 3.50227 3.51184 3.51923 3.52712 3.53056 3.53583 3.54906 3.55786 3.56038 3.57810 3.58958 3.59954 3.60971 3.61302 3.61495 3.62632 3.63596 3.64249 3.65828 3.67285 3.68565 3.69711 3.70112 3.71017 3.71271 3.72982 3.73638 3.74639 3.75741 3.78168 3.79311 3.80272 3.80356 3.81079 3.82417 3.83287 3.84275 3.85912 3.86174 3.88194 3.90169 3.91858 3.93960 3.94637 3.95458 3.95788 3.97004 3.98943 4.01432 4.02352 4.03223 4.03454 4.05209 4.06639 4.07019 4.08565 4.09559 4.10324 4.12603 4.13762 4.14211 4.14579 4.16211 4.17590 4.18271 4.18884 4.20176 4.21305 4.22621 4.22827 4.23963 4.24406 4.26852 4.27402 4.30267 4.31429 4.32467 4.34260 4.34706 4.35793 4.36806 4.38989 4.40171 4.42173 4.42844 4.45440 4.45608 4.47690 4.47932 4.51330 4.53372 4.53951 4.55385 4.56451 4.57939 4.59664 4.62652 4.64378 4.66104 4.66368 4.67786 4.68535 4.72240 4.76407 4.79368 4.82928 4.83266 4.84082 4.84851 4.85964 4.86647 4.88775 4.89512 4.93312 4.95282 5.02406 5.03000 5.04968 5.06067 5.12640 5.17041 5.20827 5.21969 5.22746 5.23268 5.24004 5.27652 5.28337 5.31110 5.32816 5.36699 5.37451 5.37889 5.41345 5.42259 5.43806 5.46358 5.47080 5.50210 5.54372 5.57016 5.58371 5.59671 5.62324 5.64629 5.67292 5.71373 5.76600 5.78303 5.83921 5.85530 5.86720 5.91582 5.94001 5.95432 5.97096 6.01133 6.05605 6.07066 6.14610 6.18452 6.22460 6.30883 6.32653 6.37360 6.41453 6.42566 6.52516 6.59245 6.64518 6.71490 6.71660 6.73440 6.76960 6.79106 6.81831 6.84332 6.85602 6.88708 6.90231 6.95130 6.97561 6.99476 7.06990 7.08769 7.13668 7.19211 7.27141 7.28620 7.31509 7.40138 7.45471 7.52626 9.14162 9.45322 9.56728 19.81599 22.27030 22.47529 22.49090 22.55703 22.62028 22.69630 22.72736 22.79519 22.84429 22.86360 22.89685 22.94122 22.98831 23.33855 23.38814 23.69054 32.81674 44.10183 44.18212 44.39465 44.55054 44.58921 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 C C C C O O O O C C H H H C H H H C C H N C O S H H H H H H H C C C C H C H C H H H 0.417533 -0.369153 0.398568 0.228189 -0.261412 -0.248597 -0.460798 -0.446795 0.141212 -0.403688 0.164417 0.163463 0.161435 -0.443166 0.172834 0.174810 0.174793 -0.234772 -0.186078 0.170117 -0.290825 -0.327136 -0.326301 -0.042805 0.282308 0.163650 0.191422 0.191389 0.188595 0.400028 0.211281 0.100939 -0.236632 -0.188022 -0.144411 0.183306 -0.147986 0.162520 -0.181504 0.166031 0.165311 0.165935 -0.00000 0.000 0.000 0.000 0.000 0.000 0.000 314.328 10.067 254.185 14.224 2.270 312.483 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7090 1.9541 5.0997 5.7224 -135.6183 -146.3167 -116.4416 -11.3976 14.1430 -6.2775 -2.8261 -13.5245 16.3506 -11.3976 14.1430 -6.2775 -251.9290 92.9042 -244.1734 -100.5452 17.6220 -71.1324 -72.3162 49.0247 -99.5978 29.7252 -2729.1521 -2755.6243 -5557.0827 550.5429 -1352.1725 702.5896 1278.7554 -1266.3757 1053.8901 -879.4688 -1369.4655 -1467.9012 316.2862 -478.9343 148.3256 0 -1450.1986215 9.837E-9 2.465E-6 -2.1011581,-10.0551434,12.1563015,-8.4738723,10.514968,-4.6671929 C01 [X(C16H19N1O5S1)] 0.6723549 0.7687918 2.0063675 0.000001626 0.000001151 0.000001645 0.000003515 -0.000002067 0.000000978 0.000006087 0.000006210 0.000000326 0.000003507 0.000002871 -0.000001557 -0.000003003 0.000008141 -0.000008490 -0.000000616 0.000001532 0.000001218 -0.000000386 0.000002026 0.000000064 -0.000003848 -0.000010996 0.000000295 -0.000005800 0.000004009 0.000001536 0.000001967 0.000002094 0.000000610 0.000001884 0.000003083 -0.000000354 0.000002067 0.000002438 0.000000967 0.000001746 0.000002612 0.000000092 -0.000000126 -0.000000063 0.000000110 0.000000021 0.000000950 0.000000312 0.000000924 0.000000539 0.000000059 0.000000579 0.000000930 -0.000000169 -0.000002328 0.000000244 0.000000171 -0.000000089 -0.000000038 0.000003064 -0.000001477 -0.000001091 0.000001440 0.000006964 0.000003402 0.000001199 -0.000002883 -0.000002926 -0.000001415 0.000000690 -0.000003134 0.000005367 -0.000001098 -0.000001923 0.000001098 -0.000000446 0.000000067 -0.000001333 0.000002399 0.000000778 -0.000001685 -0.000000432 -0.000000242 0.000002452 -0.000002416 -0.000001349 0.000001621 -0.000000315 -0.000001232 -0.000002471 -0.000001695 0.000000435 -0.000000428 -0.000000014 -0.000005315 -0.000001458 -0.000000742 -0.000001946 -0.000001269 -0.000000879 -0.000001052 -0.000000686 -0.000000048 -0.000000493 -0.000000594 -0.000001341 -0.000001860 -0.000000434 -0.000001471 -0.000002609 -0.000000949 0.000000090 -0.000000445 -0.000000200 0.000000483 -0.000000122 -0.000000650 -0.000000739 -0.000001174 -0.000000240 -0.000001638 -0.000002380 -0.000000236 0.000000132 0.000000056 -0.000000111 -0.000000850 -0.000001112 0.000000106 318.2398999999999 AuxInfo=1/0/N:1;2;3;4;9;10;14;18;19;22;32;33;34;35;37;39;21;5;6;7;8;23;24;11;12;13;15;16;17;20;25;26;27;28;29;30;31;36;38;40;41;42/rA:42nC0C0C0C0O0O0O0O0C0C0H0H0H0C0H0H0H0C0C0H0N0C0O0S0H0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.65,1.317,-1.2312;-.0069,.2629,-.5846;-.8686,-.5656,-1.3787;-1.0639,1.3233,-2.844;-1.2049,-.0658,-2.6032;.2456,1.7369,-2.4267;1.684,1.8862,-.7822;-1.2841,-1.6785,-1.1172;.3256,-.0333,.8392;-1.1128,1.5174,-4.3385;-2.0846,1.2004,-4.7121;-.9643,2.5695,-4.5747;-.3314,.9244,-4.8104;-2.1246,2.1226,-2.1093;-1.9981,3.1798,-2.3369;-3.1071,1.8013,-2.4512;-2.0589,1.9794,-1.032;1.216,1.2104,3.053;2.4208,.8709,2.1624;3.0775,.1629,2.667;.0654,-1.3027,1.2215;.0889,-1.8112,2.5731;1.991,.2768,.935;-.2164,1.3062,1.9661;-.1443,-1.9464,.4723;1.07,.4651,3.8297;2.9747,1.7766,1.9162;1.3432,2.1832,3.5218;-.519,-2.7174,2.5774;2.0102,1.0975,.1339;-.4096,-1.1036,3.2386;1.4709,-2.1404,3.1068;1.7202,-2.0601,4.4738;2.494,-2.5503,2.2583;2.9726,-2.3735,4.9856;.9297,-1.7397,5.144;3.7474,-2.8649,2.7664;2.3148,-2.6015,1.1918;3.9916,-2.7747,4.1312;3.1537,-2.2975,6.0501;4.5367,-3.1763,2.0942;4.9706,-3.0131,4.5261; Gaussian 16 GINC-C305-007 MDIXON21 Title Card Required ES64L-G16RevC.01 RM062X def2TZVP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM062X/def2TZVPFreq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 318.2398999999999 AuxInfo=1/0/N:1;2;3;4;9;10;14;18;19;22;32;33;34;35;37;39;21;5;6;7;8;23;24;11;12;13;15;16;17;20;25;26;27;28;29;30;31;36;38;40;41;42/rA:42nC0C0C0C0O0O0O0O0C0C0H0H0H0C0H0H0H0C0C0H0N0C0O0S0H0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.65,1.317,-1.2312;-.0069,.2629,-.5846;-.8686,-.5656,-1.3787;-1.0639,1.3233,-2.844;-1.2049,-.0658,-2.6032;.2456,1.7369,-2.4267;1.684,1.8862,-.7822;-1.2841,-1.6785,-1.1172;.3256,-.0333,.8392;-1.1128,1.5174,-4.3385;-2.0846,1.2004,-4.7121;-.9643,2.5695,-4.5747;-.3314,.9244,-4.8104;-2.1246,2.1226,-2.1093;-1.9981,3.1798,-2.3369;-3.1071,1.8013,-2.4512;-2.0589,1.9794,-1.032;1.216,1.2104,3.053;2.4208,.8709,2.1624;3.0775,.1629,2.667;.0654,-1.3027,1.2215;.0889,-1.8112,2.5731;1.991,.2768,.935;-.2164,1.3062,1.9661;-.1443,-1.9464,.4723;1.07,.4651,3.8297;2.9747,1.7766,1.9162;1.3432,2.1832,3.5218;-.519,-2.7174,2.5774;2.0102,1.0975,.1339;-.4096,-1.1036,3.2386;1.4709,-2.1404,3.1068;1.7202,-2.0601,4.4738;2.494,-2.5503,2.2583;2.9726,-2.3735,4.9856;.9297,-1.7397,5.144;3.7474,-2.8649,2.7664;2.3148,-2.6015,1.1918;3.9916,-2.7747,4.1312;3.1537,-2.2975,6.0501;4.5367,-3.1763,2.0942;4.9706,-3.0131,4.5261; Title Card Required Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 1 2 2 3 3 4 4 4 4 7 9 9 10 10 10 14 14 14 18 18 18 18 19 19 19 21 21 22 22 22 23 32 32 33 33 34 34 35 35 37 37 39 2 6 7 3 9 5 8 5 6 10 14 30 21 24 11 12 13 15 16 17 19 24 26 28 20 23 27 22 25 29 31 32 30 33 34 35 36 37 38 39 40 39 41 42 1.4002 1.3301 1.2628 1.4352 1.4918 1.3646 1.2164 1.4169 1.4353 1.5078 1.5178 1.252 1.351 1.8325 1.0883 1.0885 1.0885 1.0888 1.0888 1.0888 1.5362 1.8006 1.0863 1.0874 1.0895 1.4298 1.0898 1.4443 1.0099 1.0912 1.0918 1.5176 1.1471 1.3918 1.391 1.3887 1.0848 1.3886 1.0827 1.3891 1.0824 1.3893 1.0825 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|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 2 2 6 1 1 3 2 2 5 5 5 5 6 6 10 3 1 1 2 2 21 4 4 4 11 11 12 4 4 4 15 15 16 19 19 19 24 24 26 18 18 18 20 20 23 9 9 22 21 21 21 29 29 31 19 9 7 22 22 33 32 32 35 32 32 37 33 33 39 34 34 39 35 35 37 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 5 6 7 9 9 9 10 10 10 10 10 10 14 14 14 14 14 14 18 18 18 18 18 18 19 19 19 19 19 19 21 21 21 22 22 22 22 22 22 23 24 30 32 32 32 33 33 33 34 34 34 35 35 35 37 37 37 39 39 39 6 7 7 3 9 9 5 8 8 6 10 14 10 14 14 4 4 30 21 24 24 11 12 13 12 13 13 15 16 17 16 17 17 24 26 28 26 28 28 20 23 27 23 27 27 22 25 25 29 31 32 31 32 32 30 18 23 33 34 34 35 36 36 37 38 38 39 40 40 39 41 41 37 42 42 120.6685 124.0033 115.2296 117.4332 119.0568 123.1819 115.6642 127.9012 116.3469 108.8983 106.9423 111.3732 106.3025 110.1871 112.916 119.1449 116.6052 100.9249 114.4427 112.0746 117.1165 109.3701 109.5792 109.657 109.193 109.4802 109.5467 109.2049 108.861 111.5632 109.0111 109.1154 109.0475 106.6037 111.6096 110.8524 111.175 107.7994 108.734 110.356 110.713 110.2375 107.9845 109.7737 107.7097 126.3384 115.4035 118.2444 106.6805 109.5568 114.8515 106.3491 109.0156 109.9983 107.2904 95.5668 163.2028 119.7373 121.279 118.97 120.6983 119.5559 119.743 120.4961 119.5469 119.9422 120.0022 119.8347 120.1618 120.2236 119.7384 120.0373 119.6074 120.1816 120.2107 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 6 6 7 7 2 7 2 6 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 1 2 2 24 24 2 21 24 24 24 26 26 26 28 28 28 19 26 28 18 20 27 9 9 9 25 25 25 21 21 29 29 31 31 19 22 22 34 34 22 22 33 33 32 32 36 36 32 32 38 38 33 33 40 40 34 34 41 41 1 1 1 1 1 1 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 7 9 9 9 9 9 9 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 21 21 21 21 21 21 22 22 22 22 22 22 23 32 32 32 32 32 32 32 32 33 33 33 33 34 34 34 34 35 35 35 35 37 37 37 37 2 2 2 2 6 6 7 7 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 30 21 21 21 21 24 24 19 19 19 19 19 19 19 19 19 24 24 24 23 23 23 22 22 22 22 22 22 32 32 32 32 32 32 30 33 33 33 33 34 34 34 34 35 35 35 35 37 37 37 37 39 39 39 39 39 39 39 39 3 9 3 9 4 4 30 30 5 8 5 8 21 24 21 24 4 4 3 3 3 1 1 1 11 12 13 11 12 13 11 12 13 15 16 17 15 16 17 15 16 17 23 22 25 22 25 18 18 20 23 27 20 23 27 20 23 27 9 9 9 30 30 30 29 31 32 29 31 32 33 34 33 34 33 34 7 35 36 35 36 37 38 37 38 39 40 39 40 39 41 39 41 37 42 37 42 35 42 35 42 16.3153 -170.0508 -159.8981 13.7358 16.0487 -167.421 12.1329 -164.2669 -14.6582 161.7842 171.9922 -11.5654 -156.0654 67.4985 17.1817 -119.2544 -19.3812 163.7509 49.376 163.8608 -72.337 -46.982 -161.8822 75.4493 62.7856 -177.5509 -57.2771 179.0084 -61.3281 58.9456 -60.0616 59.6019 179.8756 -178.6929 -59.7775 60.6086 60.3454 179.2608 -60.3531 -58.3491 60.5663 -179.0476 -18.3346 -169.6944 11.688 -35.5439 145.8385 -142.0713 82.7483 -140.594 -21.0972 97.982 -19.0236 100.4733 -140.4476 102.3459 -138.1572 -19.0781 35.3717 -86.4743 154.4403 99.9813 -139.1055 -20.6133 158.6324 43.9058 -80.4616 -22.7851 -137.5117 98.1209 151.6232 -29.7378 -88.7596 89.8795 27.489 -153.872 -125.4669 179.164 -1.4445 0.4935 179.885 -179.1206 2.2798 -0.4713 -179.0709 -0.1336 179.4456 -179.524 0.0552 0.0906 -179.6002 178.6847 -1.0061 -0.2533 179.5802 -179.8311 0.0024 0.2749 -179.5586 179.9647 0.1313 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.05096 0.00168 0.00204 0.00237 0.00308 0.00324 0.00469 0.00794 0.00821 0.01296 0.01363 0.01580 0.01699 0.01766 0.01780 0.01827 0.02139 0.02466 0.02535 0.02670 0.02880 0.02966 0.03336 0.03454 0.03913 0.04258 0.04300 0.04363 0.04493 0.04527 0.04567 0.04612 0.04868 0.05049 0.05686 0.06051 0.06401 0.07033 0.07646 0.08215 0.08653 0.09273 0.09838 0.10192 0.10668 0.10778 0.11212 0.11720 0.11736 0.12144 0.12195 0.12450 0.12583 0.12681 0.12878 0.13616 0.14304 0.14570 0.14661 0.15234 0.15395 0.16754 0.18151 0.18443 0.18936 0.19027 0.19263 0.19886 0.20236 0.20642 0.21441 0.21779 0.22669 0.23947 0.24786 0.25200 0.26178 0.27509 0.28191 0.29035 0.29430 0.30120 0.30679 0.31497 0.31814 0.33375 0.33958 0.34077 0.34287 0.34589 0.34901 0.34933 0.34975 0.35119 0.35132 0.35353 0.35475 0.35500 0.35857 0.36237 0.36378 0.36409 0.36627 0.36725 0.37463 0.38432 0.39793 0.42278 0.42608 0.42967 0.45057 0.46420 0.48106 0.48185 0.52310 0.61325 0.64779 0.70768 0.82498 0.89493 R12 R33 D47 D46 D48 1 0.55219 -0.45674 0.20543 0.19239 0.18697 D16 D14 A56 R13 D59 Angle between quadratic step and forces= 79.64 degrees. 1 2 0.00015092 0.00000001 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 2.64602 2.51350 2.38635 2.71207 2.81906 2.57880 2.29867 2.67757 2.71224 2.84928 2.86823 2.36599 2.55293 3.46300 2.05667 2.05689 2.05693 2.05745 2.05750 2.05750 2.90301 3.40259 2.05283 2.05483 2.05886 2.70186 2.05950 2.72936 1.90835 2.06202 2.06315 2.86781 2.16775 2.63016 2.62858 2.62436 2.04994 2.62413 2.04592 2.62496 2.04541 2.62548 2.04564 2.04510 2.10606 2.16427 2.01114 2.04960 2.07793 2.14993 2.01872 2.23230 2.03064 1.90063 1.86650 1.94383 1.85533 1.92313 1.97076 2.07947 2.03514 1.76147 1.99740 1.95607 2.04407 1.90887 1.91252 1.91388 1.90578 1.91079 1.91195 1.90598 1.89998 1.94714 1.90260 1.90442 1.90324 1.86059 1.94796 1.93474 1.94037 1.88145 1.89777 1.92607 1.93231 1.92401 1.88468 1.91591 1.87989 2.20502 2.01417 2.06375 1.86193 1.91213 2.00454 1.85614 1.90268 1.91983 1.87257 1.66796 2.84843 2.08981 2.11672 2.07642 2.10658 2.08664 2.08991 2.10305 2.08649 2.09339 2.09443 2.09151 2.09722 2.09830 2.08983 2.09505 2.08754 2.09756 2.09807 0.28476 -2.96795 -2.79075 0.23973 0.28010 -2.92205 0.21176 -2.86700 -0.25583 2.82367 3.00183 -0.20185 -2.72386 1.17807 0.29988 -2.08138 -0.33827 2.85799 0.86177 2.85991 -1.26252 -0.81999 -2.82538 1.31684 1.09582 -3.09885 -0.99967 3.12429 -1.07038 1.02880 -1.04827 1.04025 3.13942 -3.11878 -1.04331 1.05782 1.05323 3.12869 -1.05336 -1.01838 1.05708 -3.12497 -0.32000 -2.96173 0.20399 -0.62036 2.54536 -2.47961 1.44423 -2.45383 -0.36822 1.71011 -0.33202 1.75359 -2.45127 1.78627 -2.41130 -0.33298 0.61735 -1.50926 2.69549 1.74500 -2.42785 -0.35977 2.76866 0.76630 -1.40432 -0.39767 -2.40003 1.71253 2.64632 -0.51902 -1.54915 1.56869 0.47977 -2.68557 -2.18981 3.12700 -0.02521 0.00861 3.13959 -3.12624 0.03979 -0.00823 -3.12538 -0.00233 3.13192 -3.13329 0.00096 0.00158 -3.13461 3.11864 -0.01756 -0.00442 3.13427 -3.13864 0.00004 0.00480 -3.13389 3.14098 0.00229 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 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-0.00002 0.00002 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 -0.00006 0.00001 -0.00007 0.00001 0.00005 0.00005 -0.00002 -0.00003 0.00002 0.00004 -0.00006 -0.00004 0.00007 0.00003 0.00015 0.00011 0.00004 0.00002 -0.00006 -0.00005 -0.00006 0.00001 0.00001 0.00000 0.00017 0.00017 0.00016 0.00018 0.00018 0.00017 0.00018 0.00018 0.00018 0.00021 0.00021 0.00021 0.00021 0.00021 0.00021 0.00020 0.00020 0.00020 -0.00001 -0.00001 -0.00018 0.00002 -0.00015 0.00007 0.00005 0.00015 0.00013 0.00015 0.00016 0.00014 0.00015 0.00014 0.00012 0.00014 -0.00012 -0.00010 -0.00010 -0.00007 -0.00009 -0.00009 0.00004 0.00002 0.00004 0.00022 0.00020 0.00022 -0.00023 -0.00021 -0.00024 -0.00022 -0.00023 -0.00021 0.00002 0.00002 0.00003 0.00000 0.00000 -0.00002 -0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00001 0.00002 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00003 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00002 -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 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00003 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00003 -0.00004 0.00001 0.00001 -0.00001 -0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00002 -0.00002 0.00001 0.00001 -0.00002 0.00002 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 -0.00006 0.00001 -0.00007 0.00001 0.00005 0.00005 -0.00002 -0.00003 0.00002 0.00004 -0.00006 -0.00004 0.00007 0.00003 0.00015 0.00011 0.00004 0.00002 -0.00006 -0.00005 -0.00006 0.00001 0.00001 0.00000 0.00017 0.00017 0.00016 0.00018 0.00018 0.00017 0.00018 0.00018 0.00018 0.00021 0.00021 0.00021 0.00021 0.00021 0.00021 0.00020 0.00020 0.00020 -0.00001 -0.00001 -0.00018 0.00002 -0.00015 0.00007 0.00005 0.00015 0.00013 0.00015 0.00016 0.00014 0.00015 0.00014 0.00012 0.00014 -0.00012 -0.00010 -0.00010 -0.00007 -0.00009 -0.00009 0.00004 0.00002 0.00004 0.00022 0.00020 0.00022 -0.00023 -0.00021 -0.00024 -0.00022 -0.00023 -0.00021 0.00002 0.00002 0.00003 0.00000 0.00000 -0.00002 -0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 2.64602 2.51351 2.38635 2.71207 2.81907 2.57882 2.29868 2.67757 2.71223 2.84927 2.86823 2.36602 2.55292 3.46299 2.05667 2.05689 2.05693 2.05745 2.05749 2.05750 2.90302 3.40259 2.05282 2.05483 2.05886 2.70185 2.05950 2.72937 1.90835 2.06202 2.06315 2.86781 2.16773 2.63016 2.62858 2.62436 2.04994 2.62413 2.04592 2.62496 2.04541 2.62548 2.04564 2.04510 2.10606 2.16427 2.01113 2.04960 2.07793 2.14994 2.01873 2.23230 2.03063 1.90064 1.86649 1.94381 1.85533 1.92313 1.97076 2.07948 2.03516 1.76147 1.99739 1.95607 2.04410 1.90888 1.91251 1.91388 1.90578 1.91079 1.91195 1.90599 1.89998 1.94714 1.90260 1.90442 1.90324 1.86062 1.94792 1.93475 1.94038 1.88144 1.89777 1.92606 1.93231 1.92402 1.88468 1.91591 1.87989 2.20504 2.01416 2.06374 1.86192 1.91215 2.00452 1.85615 1.90269 1.91982 1.87259 1.66799 2.84844 2.08982 2.11671 2.07642 2.10658 2.08664 2.08991 2.10305 2.08649 2.09339 2.09443 2.09151 2.09722 2.09830 2.08983 2.09505 2.08754 2.09756 2.09807 0.28469 -2.96793 -2.79081 0.23975 0.28015 -2.92200 0.21174 -2.86702 -0.25581 2.82371 3.00177 -0.20190 -2.72379 1.17810 0.30003 -2.08127 -0.33823 2.85801 0.86172 2.85986 -1.26257 -0.81998 -2.82537 1.31684 1.09598 -3.09868 -0.99951 3.12446 -1.07020 1.02897 -1.04809 1.04043 3.13960 -3.11857 -1.04310 1.05803 1.05343 3.12890 -1.05315 -1.01818 1.05729 -3.12477 -0.32001 -2.96173 0.20381 -0.62033 2.54521 -2.47954 1.44428 -2.45368 -0.36809 1.71025 -0.33187 1.75373 -2.45112 1.78641 -2.41118 -0.33284 0.61723 -1.50936 2.69540 1.74494 -2.42794 -0.35986 2.76870 0.76632 -1.40428 -0.39745 -2.39983 1.71275 2.64609 -0.51923 -1.54939 1.56847 0.47954 -2.68578 -2.18979 3.12703 -0.02518 0.00861 3.13959 -3.12627 0.03977 -0.00823 -3.12538 -0.00233 3.13191 -3.13329 0.00096 0.00158 -3.13462 3.11863 -0.01756 -0.00442 3.13426 -3.13864 0.00004 0.00480 -3.13388 3.14098 0.00230 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000002 0.000784 0.000151 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.398583e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 1 2 2 3 3 4 4 4 4 7 9 9 10 10 10 14 14 14 18 18 18 18 19 19 19 21 21 22 22 22 23 32 32 33 33 34 34 35 35 37 37 39 2 6 7 3 9 5 8 5 6 10 14 30 21 24 11 12 13 15 16 17 19 24 26 28 20 23 27 22 25 29 31 32 30 33 34 35 36 37 38 39 40 39 41 42 1.4002 1.3301 1.2628 1.4352 1.4918 1.3646 1.2164 1.4169 1.4353 1.5078 1.5178 1.252 1.351 1.8325 1.0883 1.0885 1.0885 1.0888 1.0888 1.0888 1.5362 1.8006 1.0863 1.0874 1.0895 1.4298 1.0898 1.4443 1.0099 1.0912 1.0918 1.5176 1.1471 1.3918 1.391 1.3887 1.0848 1.3886 1.0827 1.3891 1.0824 1.3893 1.0825 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|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 2 2 6 1 1 3 2 2 5 5 5 5 6 6 10 3 1 1 2 2 21 4 4 4 11 11 12 4 4 4 15 15 16 19 19 19 24 24 26 18 18 18 20 20 23 9 9 22 21 21 21 29 29 31 19 9 7 22 22 33 32 32 35 32 32 37 33 33 39 34 34 39 35 35 37 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 5 6 7 9 9 9 10 10 10 10 10 10 14 14 14 14 14 14 18 18 18 18 18 18 19 19 19 19 19 19 21 21 21 22 22 22 22 22 22 23 24 30 32 32 32 33 33 33 34 34 34 35 35 35 37 37 37 39 39 39 6 7 7 3 9 9 5 8 8 6 10 14 10 14 14 4 4 30 21 24 24 11 12 13 12 13 13 15 16 17 16 17 17 24 26 28 26 28 28 20 23 27 23 27 27 22 25 25 29 31 32 31 32 32 30 18 23 33 34 34 35 36 36 37 38 38 39 40 40 39 41 41 37 42 42 120.6685 124.0033 115.2296 117.4332 119.0568 123.1819 115.6642 127.9012 116.3469 108.8983 106.9423 111.3732 106.3025 110.1871 112.916 119.1449 116.6052 100.9249 114.4427 112.0746 117.1165 109.3701 109.5792 109.657 109.193 109.4802 109.5467 109.2049 108.861 111.5632 109.0111 109.1154 109.0475 106.6037 111.6096 110.8524 111.175 107.7994 108.734 110.356 110.713 110.2375 107.9845 109.7737 107.7097 126.3384 115.4035 118.2444 106.6805 109.5568 114.8515 106.3491 109.0156 109.9983 107.2904 95.5668 163.2028 119.7373 121.279 118.97 120.6983 119.5559 119.743 120.4961 119.5469 119.9422 120.0022 119.8347 120.1618 120.2236 119.7384 120.0373 119.6074 120.1816 120.2107 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 6 6 7 7 2 7 2 6 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 1 2 2 24 24 2 21 24 24 24 26 26 26 28 28 28 19 26 28 18 20 27 9 9 9 25 25 25 21 21 29 29 31 31 19 22 22 34 34 22 22 33 33 32 32 36 36 32 32 38 38 33 33 40 40 34 34 41 1 1 1 1 1 1 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 7 9 9 9 9 9 9 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 21 21 21 21 21 21 22 22 22 22 22 22 23 32 32 32 32 32 32 32 32 33 33 33 33 34 34 34 34 35 35 35 35 37 37 37 2 2 2 2 6 6 7 7 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 30 21 21 21 21 24 24 19 19 19 19 19 19 19 19 19 24 24 24 23 23 23 22 22 22 22 22 22 32 32 32 32 32 32 30 33 33 33 33 34 34 34 34 35 35 35 35 37 37 37 37 39 39 39 39 39 39 39 3 9 3 9 4 4 30 30 5 8 5 8 21 24 21 24 4 4 3 3 3 1 1 1 11 12 13 11 12 13 11 12 13 15 16 17 15 16 17 15 16 17 23 22 25 22 25 18 18 20 23 27 20 23 27 20 23 27 9 9 9 30 30 30 29 31 32 29 31 32 33 34 33 34 33 34 7 35 36 35 36 37 38 37 38 39 40 39 40 39 41 39 41 37 42 37 42 35 42 35 16.3153 -170.0508 -159.8981 13.7358 16.0487 -167.421 12.1329 -164.2669 -14.6582 161.7842 171.9922 -11.5654 -156.0654 67.4985 17.1817 -119.2544 -19.3812 163.7509 49.376 163.8608 -72.337 -46.982 -161.8822 75.4493 62.7856 -177.5509 -57.2771 179.0084 -61.3281 58.9456 -60.0616 59.6019 179.8756 -178.6929 -59.7775 60.6086 60.3454 179.2608 -60.3531 -58.3491 60.5663 -179.0476 -18.3346 -169.6944 11.688 -35.5439 145.8385 -142.0713 82.7483 -140.594 -21.0972 97.982 -19.0236 100.4733 -140.4476 102.3459 -138.1572 -19.0781 35.3717 -86.4743 154.4403 99.9813 -139.1055 -20.6133 158.6324 43.9058 -80.4616 -22.7851 -137.5117 98.1209 151.6232 -29.7378 -88.7596 89.8795 27.489 -153.872 -125.4669 179.164 -1.4445 0.4935 179.885 -179.1206 2.2798 -0.4713 -179.0709 -0.1336 179.4456 -179.524 0.0552 0.0906 -179.6002 178.6847 -1.0061 -0.2533 179.5802 -179.8311 0.0024 0.2749 -179.5586 179.9647 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1.400214 0.000000 2.423208 1.435164 0.000000 2.353499 2.710533 2.398596 0.000000 2.689872 2.370308 1.364641 1.416911 0.000000 1.330089 2.372689 2.764233 1.435255 2.320546 0.000000 1.262802 2.352224 3.589246 3.481232 3.933486 2.189906 0.000000 3.567436 2.384147 1.216404 3.470085 2.194375 3.964800 4.650670 0.000000 2.492989 1.491783 2.574606 4.163843 3.767468 3.715644 2.856304 3.020785 0.000000 3.578110 4.109555 3.627453 1.507772 2.350772 2.355474 4.539282 4.540889 5.593024 0.000000 4.428121 4.715077 3.963385 2.132227 2.612348 3.307639 5.487845 4.674609 6.176380 1.088345 0.000000 3.918463 4.707257 4.477959 2.134960 3.299925 2.602158 4.675900 5.486536 6.144041 1.088461 1.774298 0.000000 3.732068 4.289617 3.779579 2.135958 2.572027 2.583683 4.605847 4.617662 5.767772 1.088480 1.777470 1.778293 0.000000 3.019751 3.204366 3.055730 1.517801 2.424640 2.422225 4.040114 4.017327 4.398348 2.521763 2.761567 2.761193 3.456453 0.000000 3.421310 3.942515 4.027565 2.139224 3.351695 2.669075 4.200975 5.059638 5.080473 2.748424 3.093026 2.539525 3.739370 1.088753 0.000000 3.979871 3.932221 3.429752 2.134857 2.669771 3.353409 5.074199 4.148712 5.096693 2.760463 2.553101 3.113071 3.746943 1.088780 1.772886 0.000000 2.795840 2.712398 2.830868 2.168844 2.716781 2.704492 3.752320 3.740007 3.638456 3.470076 3.761695 3.754615 4.286438 1.088784 1.774039 1.773312 0.000000 4.322697 3.952812 5.209556 6.323412 6.283473 5.589759 3.922238 5.655637 2.690805 7.755702 8.437402 8.048787 8.019314 6.216202 6.577196 7.023839 5.291804 0.000000 3.853730 3.716078 5.042164 6.116596 6.060919 5.151843 3.200687 5.566109 2.637873 7.427371 8.225924 7.728769 7.496559 6.362044 6.715778 7.260116 5.612559 1.536209 0.000000 4.734990 4.482859 5.698270 6.990659 6.794599 6.036774 4.099785 6.060894 3.309408 8.274621 9.064984 8.635424 8.253027 7.329086 7.739633 8.193269 6.585172 2.170565 1.089503 0.000000 3.635929 2.391299 2.859542 4.969917 4.215707 4.751924 4.099186 2.726166 1.350953 6.344630 6.789352 7.046307 6.442190 5.255768 6.083785 5.760930 4.512530 3.315634 3.340289 3.648294 0.000000 4.957148 3.779212 4.252723 6.363981 5.613825 6.132854 5.241499 3.939690 2.494697 7.764919 8.177287 8.449371 7.885270 6.503834 7.305726 6.964802 5.654972 3.260477 3.577756 3.583019 1.444318 0.000000 2.751845 2.510133 3.773613 4.970821 4.780202 4.059506 2.373472 4.331361 1.696662 6.243576 7.025173 6.659435 6.230846 5.441807 5.919940 6.307244 4.813464 2.440868 1.429761 2.047720 2.506865 3.265111 0.000000 3.312653 2.763761 3.888069 4.884310 4.872243 4.437970 3.391276 4.422144 1.832539 6.371524 6.935403 6.703605 6.788289 4.573542 5.020032 5.302292 3.582855 1.800573 2.680075 3.556389 2.727656 3.190619 2.644851 0.000000 3.765960 2.452981 2.420228 4.747092 3.757677 4.703495 4.427793 1.974136 2.003845 6.006583 6.367449 6.821875 6.015284 5.209890 6.132333 5.600899 4.619567 4.298367 4.168199 4.432434 1.009855 2.118097 3.117083 3.580016 0.000000 5.149253 4.548239 5.652295 7.058990 6.843972 6.437356 4.864754 5.882918 3.121834 8.520051 9.135331 8.899543 8.765112 6.944438 7.403359 7.660527 5.976572 1.086310 2.183845 2.339498 3.307104 2.779086 3.043474 2.415616 4.308438 0.000000 3.939728 4.175510 5.577938 6.259063 6.425655 5.129361 2.993192 6.267106 3.384301 7.476339 8.358375 7.633946 7.543498 6.505982 6.692287 7.487562 5.836957 2.169323 1.089842 1.782742 4.292842 4.651036 2.044498 3.225954 5.066989 3.001571 0.000000 4.880787 4.729960 6.038470 6.859873 7.004795 6.065361 4.327672 6.582979 3.625606 8.261932 8.972878 8.427835 8.591595 6.613565 6.817766 7.458415 5.687958 1.087370 2.175207 2.796459 4.367526 4.292854 3.278056 2.370955 5.344744 1.766692 2.324948 0.000000 5.669927 4.375248 4.517038 6.783555 5.860062 6.742867 6.110066 3.913411 3.307409 8.131139 8.422393 8.905195 8.238828 6.925949 7.817557 7.239026 6.120362 4.320143 4.657301 4.608600 2.044859 1.091174 4.238189 4.080997 2.272984 3.771134 5.730551 5.326831 0.000000 1.939469 2.298087 3.652560 4.285909 4.379713 3.174756 1.252028 4.485939 2.148031 5.470916 6.345140 5.760683 5.473496 4.814495 5.148493 5.776232 4.323691 3.027328 2.082075 2.903326 3.275054 4.254673 1.147122 2.891088 3.744600 3.865646 2.137339 3.619680 5.188567 0.000000 5.192361 4.079946 4.671140 6.581516 5.986320 6.371233 5.430295 4.479710 2.728191 8.048331 8.445509 8.651413 8.300922 6.476851 7.208063 6.934578 5.519317 2.833984 3.614948 3.753745 2.081755 1.091772 3.601972 2.731969 2.903980 2.235967 4.636563 3.735690 1.747373 4.509921 0.000000 5.607616 4.646086 5.298432 7.337257 6.638398 6.866908 5.602061 5.064140 3.300511 8.688323 9.216140 9.333781 8.678960 7.636008 8.364905 8.208915 6.823604 3.360863 3.295758 2.842539 2.496287 1.517581 3.290855 4.003364 3.096359 2.733452 4.361413 4.345314 2.138413 4.428695 2.151343 0.000000 6.715387 5.828055 6.571712 8.529331 7.913120 8.012994 6.572635 6.358491 4.388946 9.923706 10.463608 10.512630 9.965599 8.695675 9.363067 9.282701 7.804653 3.601234 3.797877 3.169959 3.726827 2.517066 4.249336 4.622837 4.416060 2.685921 4.778625 4.365063 3.007042 5.374891 2.641324 1.391821 0.000000 5.525578 4.717027 5.336103 7.327843 6.594600 6.736781 5.439003 5.140808 3.612551 8.548201 9.144223 9.212062 8.367993 7.889432 8.609749 8.513976 7.216127 4.050574 3.423264 2.805158 2.920513 2.535724 3.161653 4.722690 3.242732 3.686389 4.366900 5.032541 3.034473 4.248934 3.388872 1.390983 2.397376 0.000000 7.593566 6.845064 7.650371 9.553186 8.964783 8.903596 7.285106 7.473061 5.447521 10.898056 11.506204 11.460044 10.851511 9.825185 10.448217 10.473661 8.970778 4.434489 4.335984 3.438091 4.875111 3.801572 4.939080 5.729465 5.501631 3.607402 5.161831 5.055770 4.255457 6.042640 4.012946 2.416473 1.388750 2.774641 0.000000 7.075633 6.140384 6.867198 8.784397 8.208405 8.358833 6.988257 6.641307 4.669910 10.232190 10.717844 10.798629 10.381655 8.766808 9.420023 9.301685 7.804254 3.627330 4.234222 3.790638 4.040274 2.705805 4.786217 4.548629 4.798054 2.570672 5.192832 4.265171 3.105121 5.858237 2.414319 2.145560 1.084782 3.381025 2.144795 0.000000 6.562191 5.925132 6.616409 8.495139 7.822631 7.772239 6.278775 6.465783 4.841537 9.659457 10.318270 10.277427 9.402368 9.117486 9.777143 9.797016 8.462160 4.806021 4.010047 3.102612 4.287713 3.812164 4.038429 5.809481 4.610055 4.403157 4.781538 5.642160 4.273189 5.064455 4.539351 2.413209 2.769914 1.388629 2.401405 3.854682 0.000000 4.898654 4.092785 4.570213 6.565691 5.763720 6.016411 4.943100 4.374426 3.267522 7.700489 8.286433 8.411005 7.447258 7.274827 8.029703 7.877408 6.712619 4.381998 3.607066 3.224916 2.597630 2.736317 2.907799 4.719836 2.644669 4.232290 4.486446 5.409865 3.156572 3.859380 3.722264 2.142956 3.379069 1.082656 3.857172 4.275644 2.145044 0.000000 7.527482 6.888657 7.672094 9.539712 8.927158 8.797341 7.154757 7.521974 5.638419 10.780157 11.442234 11.354072 10.598335 10.016775 10.638071 10.707917 9.266527 4.974704 4.431020 3.407253 5.103726 4.311274 4.850719 6.248888 5.583876 4.372997 5.162841 5.653903 4.771066 5.907521 4.791637 2.793889 2.405689 2.408502 1.389070 3.387097 1.389345 3.388442 0.000000 8.505839 7.782246 8.623525 10.488267 9.942688 9.827960 8.145121 8.452594 6.346460 11.860761 12.469891 12.390807 11.852303 10.675830 11.264209 11.325593 9.778467 5.004259 5.068502 4.183890 5.817373 4.660300 5.843138 6.404891 6.489363 4.111414 5.806848 5.454063 5.071883 6.916304 4.693260 3.393976 2.143788 3.857000 1.082386 2.465408 3.384763 4.939502 2.147541 0.000000 6.808314 6.296651 6.934977 8.717744 8.044026 7.936700 6.483833 6.814522 5.402403 9.763474 10.455684 10.380233 9.390830 9.493166 10.135929 10.191385 8.936181 5.584716 4.567393 3.688859 4.925867 4.677154 4.443843 6.534574 5.104412 5.318795 5.196390 6.400062 5.099435 5.337712 5.483713 3.390852 3.852407 2.142758 3.384008 4.937173 1.082507 2.466034 2.146572 4.281819 0.000000 8.400195 7.850276 8.657588 10.466102 9.881849 9.655569 7.936194 8.529318 6.636871 11.666774 12.364197 12.215335 11.436210 10.988468 11.576497 11.709429 10.258225 5.839937 5.212848 4.138525 6.156838 5.393483 5.709401 7.219036 6.613165 5.272308 5.808318 6.416247 5.832708 6.704706 5.852350 3.876086 3.387603 3.389802 2.147612 4.281594 2.148167 4.282554 1.082219 2.476985 2.475763 0.000000 0.5847241 0.1439409 0.1376832 2 -1450.19862154 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= 1.35D+02 3.66D+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= 1.44D+01 4.17D-01. 126 vectors produced by pass 2 Test12= 6.62D-14 1.00D-09 XBig12= 3.17D-01 4.37D-02. 126 vectors produced by pass 3 Test12= 6.62D-14 1.00D-09 XBig12= 3.62D-03 5.43D-03. 126 vectors produced by pass 4 Test12= 6.62D-14 1.00D-09 XBig12= 3.65D-05 5.55D-04. 126 vectors produced by pass 5 Test12= 6.62D-14 1.00D-09 XBig12= 3.33D-07 4.63D-05. 112 vectors produced by pass 6 Test12= 6.62D-14 1.00D-09 XBig12= 1.79D-09 2.46D-06. 29 vectors produced by pass 7 Test12= 6.62D-14 1.00D-09 XBig12= 7.39D-12 2.49D-07. 3 vectors produced by pass 8 Test12= 6.62D-14 1.00D-09 XBig12= 3.69D-14 1.95D-08. 3 vectors produced by pass 9 Test12= 6.62D-14 1.00D-09 XBig12= 3.04D-15 3.79D-09. 3 vectors produced by pass 10 Test12= 6.62D-14 1.00D-09 XBig12= 1.04D-14 9.04D-09. 3 vectors produced by pass 11 Test12= 6.62D-14 1.00D-09 XBig12= 5.72D-15 4.78D-09. 3 vectors produced by pass 12 Test12= 6.62D-14 1.00D-09 XBig12= 6.83D-15 4.74D-09. 3 vectors produced by pass 13 Test12= 6.62D-14 1.00D-09 XBig12= 7.08D-15 7.32D-09. 1 vectors produced by pass 14 Test12= 6.62D-14 1.00D-09 XBig12= 2.30D-15 4.52D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 916 with 129 vectors. Isotropic polarizability for W= 0.000000 298.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT84678.700S 2025-12-22T07:36:54.000 -19.61334 -14.77005 -10.69371 -10.68909 -10.68306 -10.67797 -10.60702 -10.58423 -10.57730 -10.55534 -10.55186 -10.54681 -10.54602 -10.54582 -10.54433 -10.54372 -10.53807 -10.53774 -8.27203 -6.19159 -6.18975 -6.18625 -1.27866 -1.23092 -1.20051 -1.16333 -1.13991 -1.07012 -0.97204 -0.93027 -0.91108 -0.90408 -0.86762 -0.84921 -0.82798 -0.80819 -0.79120 -0.75131 -0.73789 -0.71693 -0.70118 -0.69307 -0.67260 -0.66165 -0.64889 -0.62840 -0.59975 -0.59768 -0.58354 -0.57555 -0.56198 -0.55225 -0.54750 -0.54319 -0.53678 -0.53412 -0.52519 -0.51760 -0.50744 -0.49240 -0.49098 -0.48728 -0.48509 -0.47711 -0.47164 -0.46817 -0.45562 -0.44962 -0.44614 -0.44091 -0.43749 -0.42380 -0.41186 -0.40532 -0.40298 -0.39871 -0.38392 -0.37887 -0.36207 -0.33244 -0.31665 -0.30912 -0.30357 -0.29124 0.01138 0.01296 0.01388 0.03216 0.04996 0.06323 0.07327 0.08218 0.08612 0.09261 0.09699 0.10968 0.11472 0.11879 0.12007 0.12584 0.12742 0.13299 0.13802 0.14700 0.14841 0.15044 0.15631 0.16242 0.16740 0.17375 0.18247 0.18421 0.18939 0.19241 0.19681 0.19841 0.20146 0.20259 0.20472 0.21019 0.21375 0.22148 0.22789 0.23225 0.23817 0.24257 0.24641 0.25227 0.25375 0.25962 0.26173 0.26733 0.27178 0.27837 0.28026 0.28612 0.28918 0.29882 0.30421 0.30612 0.31127 0.31476 0.31838 0.32468 0.32867 0.33480 0.34273 0.34511 0.34876 0.35457 0.36271 0.36725 0.37115 0.37738 0.38265 0.38370 0.39123 0.39553 0.39781 0.40146 0.40758 0.40924 0.41738 0.41975 0.42171 0.42682 0.42809 0.43547 0.43979 0.44416 0.44648 0.45109 0.45269 0.45327 0.46296 0.46698 0.47284 0.47814 0.47965 0.48148 0.48777 0.49315 0.49649 0.49740 0.50072 0.50699 0.50863 0.51172 0.51822 0.52007 0.52213 0.53070 0.53239 0.53703 0.54288 0.54435 0.54997 0.55524 0.56071 0.56725 0.57100 0.57494 0.58284 0.59034 0.59244 0.60328 0.61509 0.61681 0.62648 0.62953 0.63046 0.64944 0.65179 0.66123 0.66480 0.67147 0.67854 0.68202 0.69134 0.69348 0.69644 0.70890 0.71066 0.71939 0.72970 0.73233 0.74150 0.75011 0.75372 0.75987 0.76347 0.76814 0.77928 0.78625 0.78920 0.79311 0.79446 0.80134 0.80873 0.81329 0.81791 0.82963 0.84042 0.84476 0.85183 0.85671 0.86694 0.87267 0.87757 0.88237 0.89114 0.89896 0.90407 0.90612 0.91774 0.92097 0.93031 0.93841 0.94509 0.95379 0.95845 0.96027 0.96598 0.97032 0.98361 0.98810 1.00920 1.01082 1.01657 1.02375 1.02896 1.03846 1.04654 1.05913 1.06051 1.06128 1.06999 1.07924 1.08931 1.10167 1.11060 1.11529 1.11844 1.12461 1.13189 1.13490 1.14369 1.15307 1.16178 1.16848 1.17437 1.18399 1.18877 1.19412 1.20253 1.21807 1.22634 1.24179 1.25189 1.25868 1.26547 1.26895 1.27438 1.28318 1.28615 1.29866 1.29927 1.30886 1.31207 1.31879 1.32578 1.33369 1.34505 1.35705 1.35937 1.36901 1.39113 1.40163 1.41831 1.42773 1.44127 1.44983 1.45948 1.47382 1.48427 1.48923 1.49359 1.50036 1.50493 1.50999 1.51961 1.53693 1.54134 1.55753 1.56032 1.56361 1.56815 1.57417 1.57752 1.57945 1.59056 1.59656 1.59783 1.60361 1.61101 1.62278 1.62554 1.63182 1.63863 1.64164 1.64806 1.65571 1.65805 1.66454 1.67205 1.67267 1.67704 1.68351 1.68533 1.69030 1.70032 1.70881 1.71090 1.71576 1.72623 1.73189 1.74099 1.74338 1.75160 1.75444 1.76775 1.77657 1.78315 1.78796 1.79321 1.79967 1.81024 1.82149 1.82835 1.84038 1.84592 1.86070 1.86519 1.87330 1.88063 1.88721 1.89961 1.90783 1.91812 1.92502 1.92904 1.93615 1.94563 1.95381 1.96441 1.96698 1.97406 1.97787 1.98858 2.00074 2.00873 2.00946 2.01566 2.02271 2.03244 2.03466 2.04149 2.05711 2.07071 2.07749 2.08272 2.09912 2.10048 2.10522 2.11672 2.12058 2.12780 2.14052 2.14465 2.14848 2.15223 2.16086 2.17299 2.17736 2.18005 2.19315 2.20201 2.20677 2.20953 2.21513 2.23208 2.24149 2.24255 2.24762 2.25324 2.27215 2.27586 2.28528 2.29441 2.30114 2.30935 2.31500 2.31967 2.32804 2.33081 2.33513 2.35810 2.36658 2.37010 2.37721 2.39098 2.40733 2.40914 2.41477 2.41925 2.42705 2.44196 2.44674 2.45514 2.46365 2.46891 2.47654 2.48806 2.49530 2.50746 2.51776 2.52757 2.53201 2.54523 2.54644 2.55756 2.56116 2.57151 2.58004 2.58869 2.59641 2.60625 2.61215 2.61784 2.62497 2.63217 2.63833 2.64144 2.65974 2.66508 2.66862 2.68106 2.68446 2.68937 2.69536 2.69906 2.70741 2.71506 2.71849 2.72222 2.73336 2.73647 2.74868 2.75540 2.76010 2.76703 2.77353 2.78101 2.79513 2.80009 2.80487 2.80714 2.81694 2.82374 2.82489 2.83858 2.84492 2.84939 2.85730 2.86837 2.87353 2.87584 2.88481 2.88706 2.88865 2.89978 2.90620 2.91223 2.92509 2.92917 2.94045 2.94812 2.96586 2.96786 2.97970 2.99017 3.00458 3.01357 3.01650 3.01901 3.03311 3.03746 3.04786 3.05394 3.06115 3.06884 3.07335 3.07922 3.09469 3.10109 3.10760 3.12264 3.12999 3.13385 3.13669 3.13968 3.14980 3.15425 3.15877 3.16468 3.16935 3.17679 3.17936 3.19124 3.19460 3.20096 3.20627 3.21283 3.21768 3.23260 3.24043 3.24305 3.25063 3.25671 3.26173 3.27124 3.27949 3.28387 3.29198 3.29304 3.30461 3.30887 3.31439 3.32302 3.32992 3.33468 3.33741 3.33814 3.34788 3.35082 3.35554 3.36543 3.36790 3.37233 3.38065 3.38456 3.39142 3.39275 3.40448 3.40565 3.41572 3.42155 3.42346 3.43915 3.44215 3.44400 3.45058 3.45680 3.46071 3.46541 3.46702 3.47409 3.48213 3.48975 3.50227 3.51184 3.51923 3.52712 3.53056 3.53582 3.54906 3.55786 3.56037 3.57810 3.58958 3.59954 3.60971 3.61302 3.61495 3.62632 3.63596 3.64249 3.65828 3.67285 3.68565 3.69711 3.70112 3.71017 3.71271 3.72982 3.73638 3.74639 3.75740 3.78168 3.79311 3.80272 3.80356 3.81079 3.82417 3.83287 3.84275 3.85912 3.86174 3.88194 3.90169 3.91858 3.93960 3.94637 3.95458 3.95788 3.97004 3.98943 4.01432 4.02352 4.03223 4.03454 4.05209 4.06639 4.07019 4.08565 4.09559 4.10324 4.12603 4.13762 4.14211 4.14579 4.16211 4.17590 4.18271 4.18884 4.20176 4.21305 4.22621 4.22827 4.23963 4.24406 4.26852 4.27402 4.30267 4.31429 4.32467 4.34260 4.34706 4.35793 4.36806 4.38989 4.40171 4.42173 4.42844 4.45440 4.45608 4.47690 4.47932 4.51330 4.53372 4.53951 4.55385 4.56451 4.57939 4.59664 4.62652 4.64378 4.66104 4.66368 4.67786 4.68535 4.72240 4.76407 4.79368 4.82928 4.83266 4.84082 4.84851 4.85964 4.86647 4.88775 4.89512 4.93312 4.95282 5.02406 5.03000 5.04968 5.06067 5.12640 5.17041 5.20827 5.21969 5.22746 5.23268 5.24004 5.27652 5.28337 5.31110 5.32816 5.36699 5.37451 5.37889 5.41345 5.42259 5.43806 5.46358 5.47080 5.50210 5.54372 5.57016 5.58371 5.59671 5.62324 5.64629 5.67292 5.71373 5.76600 5.78303 5.83921 5.85530 5.86720 5.91582 5.94001 5.95432 5.97096 6.01133 6.05605 6.07066 6.14610 6.18452 6.22460 6.30883 6.32653 6.37360 6.41453 6.42566 6.52516 6.59245 6.64518 6.71490 6.71660 6.73440 6.76960 6.79106 6.81831 6.84332 6.85602 6.88708 6.90231 6.95130 6.97561 6.99476 7.06990 7.08769 7.13668 7.19211 7.27141 7.28620 7.31509 7.40138 7.45471 7.52626 9.14162 9.45322 9.56728 19.81599 22.27030 22.47529 22.49090 22.55703 22.62028 22.69630 22.72736 22.79519 22.84429 22.86360 22.89685 22.94122 22.98831 23.33855 23.38814 23.69054 32.81674 44.10184 44.18212 44.39465 44.55054 44.58921 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 C C C C O O O O C C H H H C H H H C C H N C O S H H H H H H H C C C C H C H C H H H 0.417533 -0.369153 0.398568 0.228188 -0.261413 -0.248597 -0.460798 -0.446794 0.141212 -0.403688 0.164417 0.163463 0.161435 -0.443166 0.172834 0.174810 0.174793 -0.234773 -0.186078 0.170117 -0.290826 -0.327136 -0.326301 -0.042805 0.282308 0.163651 0.191422 0.191389 0.188595 0.400028 0.211281 0.100939 -0.236633 -0.188022 -0.144411 0.183306 -0.147987 0.162520 -0.181504 0.166031 0.165311 0.165935 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 14 18 19 21 22 23 24 32 33 34 35 37 39 C C C C O O O O C C C C C N C O S C C C C C C 0.417533 -0.369153 0.398568 0.228188 -0.261413 -0.248597 -0.460798 -0.446794 0.141212 0.085626 0.079270 0.120266 0.175462 -0.008517 0.072739 0.073727 -0.042805 0.100939 -0.053326 -0.025502 0.021620 0.017324 -0.015568 0.00000 300.638 -4.868 269.663 34.570 -13.176 325.690 287.117 4.689 257.270 16.249 -1.287 292.608 -666.7829 -3.7204 -0.0025 0.0011 0.0020 5.3567 8.6268 28.3916 39.7656 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 -666.7829 28.2098 39.6931 46.9307 71.6195 73.6717 118.7465 133.0651 153.3987 176.1059 181.1224 199.7035 205.5748 208.0802 210.6967 245.7294 272.7824 297.9854 316.6558 339.0256 349.1583 373.9488 396.3392 415.3886 417.4129 443.7093 462.5250 471.6143 488.7501 522.6469 530.9268 544.1873 575.2192 596.3969 620.9719 630.3239 640.6157 669.6647 699.2248 723.1924 753.1789 758.4126 763.2368 812.0845 819.4075 825.8331 858.5991 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