Gaussian 16 GINC-IRENE3000 ZOUBRITL Me_Me-H2 DZ ES64L-G16RevC.01 5-Jul-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RwB97XD GenECP FOpt # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSymm Freq Opt=(MaxStep=10) Pop=(Regular,Orbitals=20) 168.94609999999994 0 1 AuxInfo=1/0/N:27,19,23,15,6,7,4,2,5,8,3,1,14,12/E:(2,3)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.4,14.4/rA:32nC3C3C3C3C3C3C3C3HHHN4HB4CHHHCHHHCHHHCHHHHH/rB:s1;;s3;s4;s5;s6;s2s3s7;s4;s6;s7;s1s3;s2;s1;s12;s15;s15;s15;s14;s19;s19;s19;s14;s23;s23;s23;s5;s27;s27;s27;s12;s14;/rC:-1.3237,-1.3889,.1439;-2.6631,-1.3079,.0937;-1.8992,.8541,-.0924;-1.9074,2.2282,-.2294;-3.1406,2.8737,-.3516;-4.3146,2.1121,-.3097;-4.2944,.7304,-.1543;-3.0663,.0893,-.0369;-.9851,2.7991,-.2577;-5.2696,2.6202,-.3985;-5.2204,.1676,-.1192;-.7765,-.0232,.0725;-3.3308,-2.1556,.0279;-.1839,-2.5454,.1377;.0532,.5105,1.1761;-.5106,.4899,2.1104;.9494,-.0999,1.2718;.3425,1.5328,.9362;.153,-3.3302,1.5025;.2091,-2.7117,2.404;-.638,-4.0708,1.6817;1.0923,-3.8889,1.4246;-.2384,-3.4693,-1.18;-1.1189,-4.1241,-1.1238;-.3224,-2.8993,-2.1111;.637,-4.1233,-1.2606;-3.2031,4.3648,-.5602;-2.3375,4.8647,-.1205;-3.2184,4.6065,-1.6276;-4.1049,4.7889,-.1137;-.0528,-.5125,-.6581;.8394,-1.7087,-.0946; /ccc/products/gaussian-16-C.01/system/default/g16/g16 Output=Me_Me-H2.log NProcShared=64 Mem=86GB Chk=Me_Me-H2_DZ.chk # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSym 1/6=300,8=10,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=2201,71=1,72=13,74=-58/1,2,3 4//1 5/5=2,7=300,38=5,53=13/2 6/28=1,96=20/1 7/30=1/1,2,3,16 1/6=300,8=10,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,70=2205,71=1,72=13,74=-58,82=7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=300,38=5,53=13/2 7/30=1/1,2,3,16 1/6=300,8=10,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/19=2,28=1,96=20/1 99/9=1/99 Me_Me-H2 DZ 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 1 1 1 2 2 3 3 3 4 4 5 5 6 6 7 7 12 12 14 14 14 15 15 15 19 19 19 23 23 23 27 27 27 2 12 14 8 13 4 8 12 5 9 6 27 7 10 8 11 15 31 19 23 32 16 17 18 20 21 22 24 25 26 28 29 30 1.3428 1.473 1.6237 1.4601 1.0811 1.381 1.3965 1.4343 1.3973 1.085 1.4 1.5069 1.3906 1.0854 1.3904 1.0841 1.4803 1.1388 1.61 1.6103 1.3421 1.0914 1.0885 1.0892 1.0947 1.0983 1.0957 1.0988 1.095 1.0957 1.0921 1.0946 1.092 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 2 2 12 1 1 8 4 4 8 3 3 5 4 4 6 5 5 7 6 6 8 2 2 3 1 1 1 3 3 15 1 1 1 19 19 23 12 12 12 16 16 17 14 14 14 20 20 21 14 14 14 24 24 25 5 5 5 28 28 29 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 19 19 19 19 19 19 23 23 23 23 23 23 27 27 27 27 27 27 12 14 14 8 13 13 8 12 12 5 9 9 6 27 27 7 10 10 8 11 11 3 7 7 3 15 31 15 31 31 19 23 32 23 32 32 16 17 18 17 18 18 20 21 22 21 22 22 24 25 26 25 26 26 28 29 30 29 30 30 108.2293 137.9877 113.5397 109.6643 124.824 125.0538 122.952 128.6577 108.3383 118.2665 121.4088 120.3182 119.0903 120.3861 120.5061 122.1185 118.7317 119.1495 118.7134 120.461 120.8244 107.2683 133.8453 118.8404 106.3736 120.4201 82.4649 107.692 133.3523 106.0796 119.3966 112.83 95.2724 114.9021 106.922 103.9958 109.9915 108.9567 108.8478 109.8413 110.0853 109.0908 115.6848 108.4421 111.5735 106.4656 107.6193 106.5708 109.0992 113.5669 112.0658 106.9929 106.7518 108.0261 111.3711 110.7349 111.2225 107.6102 108.1917 107.5465 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 12 12 14 14 2 2 2 14 14 14 2 2 2 12 12 12 1 1 13 13 8 8 12 12 4 4 12 12 4 4 4 8 8 8 3 3 9 9 4 4 27 27 4 4 4 6 6 6 5 5 10 10 6 6 11 11 1 1 1 3 3 3 31 31 31 1 1 1 23 23 23 32 32 32 1 1 1 19 19 19 32 32 32 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 2 2 2 2 12 12 12 12 12 12 14 14 14 14 14 14 8 8 8 8 4 4 4 4 8 8 8 8 12 12 12 12 12 12 5 5 5 5 6 6 6 6 27 27 27 27 27 27 7 7 7 7 8 8 8 8 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 19 19 19 23 23 23 23 23 23 23 23 23 8 13 8 13 3 15 31 3 15 31 19 23 32 19 23 32 3 7 3 7 5 9 5 9 2 7 2 7 1 15 31 1 15 31 6 27 6 27 7 10 7 10 28 29 30 28 29 30 8 11 8 11 2 3 2 3 16 17 18 16 17 18 16 17 18 20 21 22 20 21 22 20 21 22 24 25 26 24 25 26 24 25 26 1.0497 173.6005 -172.61 -0.0592 -2.8916 119.7806 -135.9597 172.4842 -64.8436 39.4161 -80.6332 58.968 166.5681 105.9365 -114.4623 -6.8622 1.2403 178.6498 -171.2894 6.12 -1.6761 179.2461 -178.7395 2.1827 179.3597 1.4924 -3.0558 179.0768 -178.9445 50.6899 -83.8142 3.6513 -126.7143 98.7816 0.9998 -177.4849 -179.912 1.6033 -0.2049 179.5936 178.2779 -1.9237 -28.2467 91.4572 -149.0169 153.2903 -87.0058 32.5201 0.0116 179.6167 -179.786 -0.181 -177.7934 -0.6176 2.6031 179.7788 -58.4518 62.0026 -179.1377 63.5828 -175.9628 -57.1032 -149.0815 -28.6271 90.2325 -42.1303 77.3367 -165.5894 179.0597 -61.4732 55.6007 64.2285 -176.3045 -59.2306 -72.272 46.9675 169.7269 69.2265 -171.5339 -48.7745 -174.2585 -55.0189 67.7405 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 Berny optimization. local minimum Step number 20 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00021 0.00223 0.00232 0.00357 0.00484 0.00932 0.01389 0.01517 0.01631 0.01858 0.02067 0.02132 0.02153 0.02207 0.02243 0.02269 0.02302 0.03545 0.04142 0.04458 0.04757 0.04877 0.05059 0.05352 0.05461 0.05882 0.06252 0.06393 0.06877 0.07101 0.07192 0.12441 0.13967 0.15429 0.15889 0.15951 0.15995 0.15998 0.15999 0.16000 0.16000 0.16001 0.16012 0.16023 0.16030 0.16168 0.16326 0.16452 0.16863 0.17397 0.18339 0.21165 0.21998 0.22549 0.22715 0.23262 0.23375 0.23753 0.24725 0.24751 0.25069 0.31111 0.31675 0.33549 0.33791 0.33919 0.34150 0.34176 0.34251 0.34289 0.34423 0.34566 0.34581 0.34726 0.34972 0.35129 0.35357 0.35400 0.35502 0.35861 0.36027 0.39819 0.40745 0.42696 0.43120 0.45147 0.46696 0.47104 0.49056 0.55243 -5.92883053e-09 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 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 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 2.53941 2.88011 3.06237 2.76087 2.04447 2.60583 2.62800 2.76708 2.64722 2.05292 2.64829 2.84913 2.63325 2.05322 2.63073 2.04994 2.82022 1.93550 3.10606 3.08988 2.35318 2.05796 2.05629 2.05933 2.07750 2.07800 2.07511 2.08027 2.07590 2.07507 2.06559 2.07021 2.06550 1.84376 2.39466 2.04299 1.95609 2.15050 2.17623 2.17159 2.23065 1.88080 2.05188 2.12731 2.10399 2.07357 2.10295 2.10647 2.13807 2.06889 2.07622 2.07140 2.10357 2.10821 1.88388 2.33943 2.05984 1.85981 1.95789 1.83721 1.98713 1.94098 1.87588 1.93512 1.89966 1.82957 1.93576 1.92695 1.93403 1.87956 1.87851 1.90377 1.92895 1.93253 1.93857 2.01536 1.94122 1.92265 1.85715 1.85758 1.86161 1.95524 1.98069 1.93523 1.86326 1.85478 1.86759 1.94506 1.93450 1.94113 1.87763 1.88691 1.87577 0.01201 3.12558 -3.06003 0.05354 -0.02430 2.16135 -2.08709 3.06426 -1.03328 1.00146 -1.54094 0.59290 2.66284 1.67587 -2.47348 -0.40354 0.00537 3.13731 -3.10771 0.02423 -0.00701 3.13767 -3.12801 0.01667 3.13765 0.00392 -0.02102 3.12843 -3.13157 0.98391 -1.13830 0.02786 -2.13985 2.02113 0.00740 -3.11260 -3.13724 0.02594 -0.00532 3.13443 3.11464 -0.02880 -0.46767 1.62294 -2.57457 2.69591 -1.49666 0.58902 0.00217 3.14032 -3.13757 0.00059 -3.13248 -0.00129 0.01256 -3.13943 -1.06386 1.01610 3.12104 1.05003 3.13000 -1.04825 -3.07522 -0.99526 1.10968 -1.02744 1.09095 -3.13187 -3.14010 -1.02171 1.03866 0.99237 3.11076 -1.11206 -1.09913 1.01255 3.11509 1.03432 -3.13719 -1.03465 -3.10223 -0.99055 1.11198 -0.00000 -0.00002 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 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 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 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0.00029 0.00027 0.00015 0.00021 0.00019 0.00002 0.00005 0.00003 0.00006 -0.00002 0.00002 0.00008 0.00012 0.00004 0.00001 -0.00005 -0.00008 -0.00003 0.00008 0.00009 0.00006 0.00017 0.00018 0.00002 0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00000 -0.00000 0.00027 0.00027 0.00027 0.00026 0.00026 0.00026 -0.00001 0.00001 -0.00001 0.00001 -0.00003 0.00001 -0.00005 -0.00001 0.00004 0.00004 0.00005 -0.00003 -0.00004 -0.00002 0.00003 0.00002 0.00003 0.00023 0.00017 0.00021 0.00017 0.00011 0.00016 0.00020 0.00014 0.00018 0.00008 0.00011 0.00006 0.00007 0.00011 0.00005 0.00007 0.00010 0.00005 2.53941 2.88003 3.06237 2.76088 2.04447 2.60584 2.62801 2.76706 2.64721 2.05292 2.64829 2.84913 2.63325 2.05323 2.63073 2.04994 2.82029 1.93552 3.10607 3.08987 2.35321 2.05797 2.05629 2.05932 2.07750 2.07800 2.07510 2.08027 2.07589 2.07508 2.06559 2.07021 2.06550 1.84378 2.39462 2.04301 1.95607 2.15051 2.17623 2.17159 2.23065 1.88080 2.05188 2.12730 2.10400 2.07356 2.10296 2.10646 2.13808 2.06889 2.07621 2.07140 2.10356 2.10821 1.88387 2.33945 2.05983 1.85982 1.95782 1.83727 1.98708 1.94107 1.87585 1.93506 1.89971 1.82958 1.93582 1.92694 1.93399 1.87954 1.87849 1.90375 1.92897 1.93254 1.93860 2.01531 1.94121 1.92271 1.85714 1.85759 1.86162 1.95531 1.98066 1.93519 1.86327 1.85479 1.86758 1.94506 1.93450 1.94113 1.87763 1.88692 1.87577 0.01203 3.12559 -3.06008 0.05348 -0.02435 2.16121 -2.08727 3.06426 -1.03338 1.00133 -1.54071 0.59318 2.66311 1.67602 -2.47327 -0.40334 0.00539 3.13737 -3.10769 0.02429 -0.00703 3.13769 -3.12793 0.01679 3.13769 0.00392 -0.02107 3.12835 -3.13159 0.98398 -1.13821 0.02792 -2.13968 2.02130 0.00742 -3.11259 -3.13726 0.02592 -0.00533 3.13442 3.11464 -0.02880 -0.46741 1.62320 -2.57430 2.69617 -1.49640 0.58928 0.00216 3.14034 -3.13757 0.00060 -3.13251 -0.00128 0.01251 -3.13944 -1.06382 1.01614 3.12109 1.05000 3.12996 -1.04828 -3.07520 -0.99524 1.10971 -1.02721 1.09112 -3.13166 -3.13993 -1.02160 1.03881 0.99256 3.11089 -1.11188 -1.09905 1.01267 3.11515 1.03439 -3.13708 -1.03460 -3.10217 -0.99045 1.11203 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000003 0.000897 0.000193 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.699435e-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 1 1 1 2 2 3 3 3 4 4 5 5 6 6 7 7 12 12 14 14 14 15 15 15 19 19 19 23 23 23 27 27 27 2 12 14 8 13 4 8 12 5 9 6 27 7 10 8 11 15 31 19 23 32 16 17 18 20 21 22 24 25 26 28 29 30 1.3438 1.5241 1.6205 1.461 1.0819 1.3789 1.3907 1.4643 1.4008 1.0864 1.4014 1.5077 1.3935 1.0865 1.3921 1.0848 1.4924 1.0242 1.6437 1.6351 1.2453 1.089 1.0881 1.0898 1.0994 1.0996 1.0981 1.1008 1.0985 1.0981 1.0931 1.0955 1.093 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 12 1 1 8 4 4 8 3 3 5 4 4 6 5 5 7 6 6 8 2 2 3 1 1 1 3 3 15 1 1 1 19 19 23 12 12 12 16 16 17 14 14 14 20 20 21 14 14 14 24 24 25 5 5 5 28 28 29 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 19 19 19 19 19 19 23 23 23 23 23 23 27 27 27 27 27 27 12 14 14 8 13 13 8 12 12 5 9 9 6 27 27 7 10 10 8 11 11 3 7 7 3 15 31 15 31 31 19 23 32 23 32 32 16 17 18 17 18 18 20 21 22 21 22 22 24 25 26 25 26 26 28 29 30 29 30 30 105.6397 137.204 117.0545 112.0758 123.2145 124.6885 124.423 127.8066 107.7621 117.5639 121.8859 120.5499 118.8066 120.49 120.6916 122.5026 118.5388 118.9584 118.6825 120.5258 120.7914 107.9386 134.0395 118.0199 106.5593 112.1789 105.2645 113.8542 111.2099 107.4798 110.8743 108.8424 104.8266 110.911 110.4061 110.8118 107.691 107.6305 109.0779 110.5207 110.7258 111.0721 115.4716 111.2239 110.1596 106.4069 106.4317 106.6625 112.0269 113.4852 110.8803 106.7571 106.2712 107.0049 111.4436 110.8386 111.2188 107.5801 108.1122 107.4739 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 14 14 2 2 2 14 14 14 2 2 2 12 12 12 1 1 13 13 8 8 12 12 4 4 12 12 4 4 4 8 8 8 3 3 9 9 4 4 27 27 4 4 4 6 6 6 5 5 10 10 6 6 11 11 1 1 1 3 3 3 31 31 31 1 1 1 23 23 23 32 32 32 1 1 1 19 19 19 32 32 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 2 2 2 2 12 12 12 12 12 12 14 14 14 14 14 14 8 8 8 8 4 4 4 4 8 8 8 8 12 12 12 12 12 12 5 5 5 5 6 6 6 6 27 27 27 27 27 27 7 7 7 7 8 8 8 8 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 19 19 19 23 23 23 23 23 23 23 23 8 13 8 13 3 15 31 3 15 31 19 23 32 19 23 32 3 7 3 7 5 9 5 9 2 7 2 7 1 15 31 1 15 31 6 27 6 27 7 10 7 10 28 29 30 28 29 30 8 11 8 11 2 3 2 3 16 17 18 16 17 18 16 17 18 20 21 22 20 21 22 20 21 22 24 25 26 24 25 26 24 25 0.6881 179.0825 -175.327 3.0674 -1.3921 123.8361 -119.5816 175.569 -59.2028 57.3795 -88.2892 33.9704 152.5697 96.0203 -141.7201 -23.1209 0.3076 179.7547 -178.0588 1.3883 -0.4019 179.7753 -179.222 0.9551 179.7743 0.2244 -1.2045 179.2456 -179.4255 56.3736 -65.2197 1.5964 -122.6045 115.8022 0.4242 -178.339 -179.7505 1.4863 -0.3048 179.5893 178.4558 -1.65 -26.7958 92.9874 -147.5118 154.4645 -85.7523 33.7484 0.1242 179.9272 -179.7695 0.0335 -179.4779 -0.0737 0.7196 -179.8762 -60.9547 58.2185 178.8224 60.1624 179.3356 -60.0605 -176.1973 -57.0242 63.5798 -58.868 62.5068 -179.4429 -179.9144 -58.5396 59.5107 56.8586 178.2333 -63.7163 -62.9754 58.0151 178.4813 59.2619 -179.7476 -59.2813 -177.7449 -56.7544 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 (5D, 7F) 1 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 6 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 6 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 7 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 5 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 6 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 6 No pseudopotential on this center. 24 1 No pseudopotential on this center. 25 1 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 6 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 1 No pseudopotential on this center. 31 1 No pseudopotential on this center. 32 1 No pseudopotential on this center. 32 32 32 1.00e+00 60 F 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 0 168.94609999999994 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|3 C 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1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|28 H 1S|2S|3PX|3PY|3PZ|29 H 1S|2S|3PX|3PY|3PZ|30 H 1S|2S|3PX|3PY|3PZ|31 H 1S|2S|3PX|3PY|3PZ|32 H 1S|2S|3PX|3PY|3PZ 1.99698 0.70544 0.78887 0.59679 0.53468 0.57720 0.14640 0.06890 0.37330 0.00372 0.00868 0.00347 0.01687 0.01034 1.99657 0.67250 0.76182 0.71941 0.59884 0.50256 0.21119 0.24942 0.45112 0.00298 0.00575 0.00326 0.01084 0.01152 1.99652 0.68154 0.66028 0.76539 0.64161 0.40795 0.12957 0.07097 0.42630 0.00396 0.00553 0.00826 0.01357 0.02006 1.99655 0.67753 0.74919 0.74573 0.58018 0.47077 0.24711 0.21459 0.43071 0.00290 0.00370 0.00622 0.01119 0.01098 1.99656 0.67897 0.74856 0.73646 0.56396 0.46891 0.14449 0.15998 0.40013 0.00302 0.00609 0.00608 0.01252 0.01356 1.99656 0.67901 0.74257 0.75597 0.55945 0.51124 0.24688 0.19168 0.42462 0.00279 0.00295 0.00596 0.01105 0.01200 1.99653 0.67720 0.74562 0.75507 0.56800 0.50194 0.27134 0.19956 0.42955 0.00282 0.00365 0.00504 0.01040 0.01288 1.99658 0.68601 0.76993 0.74482 0.56566 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0.00175 0.00251 0.00195 0.00912 0.52480 0.40040 0.00527 0.00358 0.00312 0.52572 0.39738 0.00254 0.00329 0.00605 0.52398 0.38571 0.00452 0.00474 0.00266 1.99643 0.64893 0.72201 0.68661 0.71740 0.61470 0.36716 0.26993 0.36946 0.00684 0.00471 0.00596 0.00753 0.00585 0.52538 0.32419 0.00479 0.00313 0.00340 0.52200 0.31088 0.00236 0.00262 0.00638 0.52434 0.31899 0.00565 0.00253 0.00316 0.49228 0.11719 0.00771 0.00419 0.01010 0.51141 0.73529 0.00307 0.00114 0.00124 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 C C C C C C C C H H H N H B C H H H C H H H C H H H C H H H H H 0.168340 -0.197794 0.168518 -0.147335 0.060701 -0.142723 -0.179614 0.090973 0.143790 0.135178 0.149768 -0.573836 0.151014 0.244600 -0.240474 0.189498 0.203665 0.163925 -0.463898 0.050256 0.069825 0.082863 -0.466524 0.062839 0.065019 0.078381 -0.423531 0.139117 0.155747 0.145336 0.368521 -0.252144 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 47 48 49 50 51 52 53 54 55 56 O O O O O V V V V V -0.350566 -0.344612 -0.331171 -0.315712 -0.284105 0.031577 0.042732 0.115905 0.143226 0.162360 1.161786 1.341446 1.118785 0.983068 1.233332 1.398875 1.340478 1.363224 1.256021 1.115562 5.437845413253D+02 -2.6814 9.6947 0.3008 10.0632 -73.7788 -97.9584 -89.6298 -2.9129 1.6278 -0.8072 13.3435 -10.8361 -2.5074 -2.9129 1.6278 -0.8072 370.3267 114.4576 3.5265 119.1374 22.1772 -7.3167 158.5264 13.3568 -0.5223 5.3281 -2589.2525 -3256.6901 -404.3276 562.6588 -107.0912 536.5226 48.4140 -166.8767 90.7449 -902.1745 -602.4675 -647.2113 10.6085 -43.2286 228.2579 0 -547.5315568 7.211E-9 5.926E-6 9.920565,-8.0563407,-1.8642243,-2.1656415,1.2102283,-0.6001609 C01 [X(C12H18B1N1)] -1.0549266 3.8142038 0.1183553 0.000008531 0.000025199 0.000010218 0.000003029 -0.000006610 0.000000323 0.000007173 -0.000003866 -0.000003783 -0.000010419 0.000005973 0.000006611 0.000005336 0.000001728 0.000001042 0.000000619 -0.000005502 -0.000001208 0.000001806 0.000004125 0.000002814 -0.000005356 -0.000001865 -0.000003853 0.000000314 0.000001210 0.000000189 -0.000000850 -0.000000120 -0.000000984 0.000000176 0.000000720 -0.000004776 -0.000022816 -0.000012062 -0.000013818 0.000000949 -0.000000909 -0.000003201 -0.000012299 -0.000010807 -0.000003887 0.000011259 0.000003143 0.000017345 -0.000002787 -0.000002894 0.000002054 -0.000002613 0.000000429 0.000000546 -0.000003851 -0.000004243 0.000000697 0.000003338 -0.000001976 -0.000000889 -0.000002155 0.000001333 -0.000000679 -0.000002579 -0.000001050 -0.000001211 -0.000001467 0.000000575 0.000002192 -0.000003386 0.000002606 0.000001829 0.000003415 -0.000001257 -0.000006644 0.000003826 0.000004151 -0.000000808 0.000003664 0.000001074 -0.000000383 -0.000001111 -0.000001056 0.000001818 -0.000000632 -0.000000228 0.000002368 0.000000570 0.000000874 0.000001566 -0.000000841 -0.000000809 0.000000904 0.000012264 -0.000001806 -0.000003745 0.000006892 0.000003921 -0.000002644 168.94609999999994 AuxInfo=1/0/N:27,19,23,15,6,7,4,2,5,8,3,1,14,12/E:(2,3)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.4,14.4/rA:32nC3C3C3C3C3C3C3C3HHHN4HB4CHHHCHHHCHHHCHHHHH/rB:s1;;s3;s4;s5;s6;s2s3s7;s4;s6;s7;s1s3;s2;s1;s12;s15;s15;s15;s14;s19;s19;s19;s14;s23;s23;s23;s5;s27;s27;s27;s12;s14;/rC:-1.15,-1.3583,-.048;-2.4851,-1.2873,-.1832;-1.8518,.9302,-.1438;-1.9115,2.3077,-.1672;-3.1733,2.8996,-.3074;-4.3001,2.0722,-.4065;-4.2129,.6818,-.3773;-2.9584,.0937,-.2418;-1.0195,2.9222,-.0838;-5.2773,2.536,-.5083;-5.1066,.0719,-.4554;-.6653,.0856,.0074;-3.1196,-2.1597,-.2659;-.0182,-2.5176,-.0149;.1233,.3682,1.2425;-.5276,.1934,2.0979;.9674,-.3184,1.2589;.4611,1.404,1.2202;.1982,-3.0814,1.5138;.5011,-2.3296,2.2566;-.7201,-3.5471,1.9;.9738,-3.8586,1.5243;-.4677,-3.7235,-1.0235;-1.4052,-4.2026,-.7021;-.6199,-3.3933,-2.0601;.291,-4.517,-1.0473;-3.3112,4.3993,-.3784;-2.4897,4.9011,.1394;-3.3053,4.7424,-1.4188;-4.2501,4.732,.0715;-.0329,.1885,-.7917;1.0188,-1.9623,-.4236; Gaussian 16 GINC-IRENE3000 ZOUBRITL Me_Me-H2 DZ ES64L-G16RevC.01 RwB97XD GenECP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/GenECP Freq 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 0 168.94609999999994 AuxInfo=1/0/N:27,19,23,15,6,7,4,2,5,8,3,1,14,12/E:(2,3)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.4,14.4/rA:32nC3C3C3C3C3C3C3C3HHHN4HB4CHHHCHHHCHHHCHHHHH/rB:s1;;s3;s4;s5;s6;s2s3s7;s4;s6;s7;s1s3;s2;s1;s12;s15;s15;s15;s14;s19;s19;s19;s14;s23;s23;s23;s5;s27;s27;s27;s12;s14;/rC:-1.15,-1.3583,-.048;-2.4851,-1.2873,-.1832;-1.8518,.9302,-.1438;-1.9115,2.3077,-.1672;-3.1733,2.8996,-.3074;-4.3001,2.0722,-.4065;-4.2129,.6818,-.3773;-2.9584,.0937,-.2418;-1.0195,2.9222,-.0838;-5.2773,2.536,-.5083;-5.1066,.0719,-.4554;-.6653,.0856,.0074;-3.1196,-2.1597,-.2659;-.0182,-2.5176,-.0149;.1233,.3682,1.2425;-.5276,.1934,2.0979;.9674,-.3184,1.2589;.4611,1.404,1.2202;.1982,-3.0814,1.5138;.5011,-2.3296,2.2566;-.7201,-3.5471,1.9;.9738,-3.8586,1.5243;-.4677,-3.7235,-1.0235;-1.4052,-4.2026,-.7021;-.6199,-3.3933,-2.0601;.291,-4.517,-1.0473;-3.3112,4.3993,-.3784;-2.4897,4.9011,.1394;-3.3053,4.7424,-1.4188;-4.2501,4.732,.0715;-.0329,.1885,-.7917;1.0188,-1.9623,-.4236; Me_Me-H2 DZ 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 1 1 1 2 2 3 3 3 4 4 5 5 6 6 7 7 12 12 14 14 14 15 15 15 19 19 19 23 23 23 27 27 27 2 12 14 8 13 4 8 12 5 9 6 27 7 10 8 11 15 31 19 23 32 16 17 18 20 21 22 24 25 26 28 29 30 1.3438 1.5241 1.6205 1.461 1.0819 1.3789 1.3907 1.4643 1.4008 1.0864 1.4014 1.5077 1.3935 1.0865 1.3921 1.0848 1.4924 1.0242 1.6437 1.6351 1.2453 1.089 1.0881 1.0898 1.0994 1.0996 1.0981 1.1008 1.0985 1.0981 1.0931 1.0955 1.093 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 12 1 1 8 4 4 8 3 3 5 4 4 6 5 5 7 6 6 8 2 2 3 1 1 1 3 3 15 1 1 1 19 19 23 12 12 12 16 16 17 14 14 14 20 20 21 14 14 14 24 24 25 5 5 5 28 28 29 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 19 19 19 19 19 19 23 23 23 23 23 23 27 27 27 27 27 27 12 14 14 8 13 13 8 12 12 5 9 9 6 27 27 7 10 10 8 11 11 3 7 7 3 15 31 15 31 31 19 23 32 23 32 32 16 17 18 17 18 18 20 21 22 21 22 22 24 25 26 25 26 26 28 29 30 29 30 30 105.6397 137.204 117.0545 112.0758 123.2145 124.6885 124.423 127.8066 107.7621 117.5639 121.8859 120.5499 118.8066 120.49 120.6916 122.5026 118.5388 118.9584 118.6825 120.5258 120.7914 107.9386 134.0395 118.0199 106.5593 112.1789 105.2645 113.8542 111.2099 107.4798 110.8743 108.8424 104.8266 110.911 110.4061 110.8118 107.691 107.6305 109.0779 110.5207 110.7258 111.0721 115.4716 111.2239 110.1596 106.4069 106.4317 106.6625 112.0269 113.4852 110.8803 106.7571 106.2712 107.0049 111.4436 110.8386 111.2188 107.5801 108.1122 107.4739 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 12 12 14 14 2 2 2 14 14 14 2 2 2 12 12 12 1 1 13 13 8 8 12 12 4 4 12 12 4 4 4 8 8 8 3 3 9 9 4 4 27 27 4 4 4 6 6 6 5 5 10 10 6 6 11 11 1 1 1 3 3 3 31 31 31 1 1 1 23 23 23 32 32 32 1 1 1 19 19 19 32 32 32 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 2 2 2 2 12 12 12 12 12 12 14 14 14 14 14 14 8 8 8 8 4 4 4 4 8 8 8 8 12 12 12 12 12 12 5 5 5 5 6 6 6 6 27 27 27 27 27 27 7 7 7 7 8 8 8 8 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 19 19 19 23 23 23 23 23 23 23 23 23 8 13 8 13 3 15 31 3 15 31 19 23 32 19 23 32 3 7 3 7 5 9 5 9 2 7 2 7 1 15 31 1 15 31 6 27 6 27 7 10 7 10 28 29 30 28 29 30 8 11 8 11 2 3 2 3 16 17 18 16 17 18 16 17 18 20 21 22 20 21 22 20 21 22 24 25 26 24 25 26 24 25 26 0.6881 179.0825 -175.327 3.0674 -1.3921 123.8361 -119.5816 175.569 -59.2028 57.3795 -88.2892 33.9704 152.5697 96.0203 -141.7201 -23.1209 0.3076 179.7547 -178.0588 1.3883 -0.4019 179.7753 -179.222 0.9551 179.7743 0.2244 -1.2045 179.2456 -179.4255 56.3736 -65.2197 1.5964 -122.6045 115.8022 0.4242 -178.339 -179.7505 1.4863 -0.3048 179.5893 178.4558 -1.65 -26.7958 92.9874 -147.5118 154.4645 -85.7523 33.7484 0.1242 179.9272 -179.7695 0.0335 -179.4779 -0.0737 0.7196 -179.8762 -60.9547 58.2185 178.8224 60.1624 179.3356 -60.0605 -176.1973 -57.0242 63.5798 -58.868 62.5068 -179.4429 -179.9144 -58.5396 59.5107 56.8586 178.2333 -63.7163 -62.9754 58.0151 178.4813 59.2619 -179.7476 -59.2813 -177.7449 -56.7544 63.7118 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00029 0.00174 0.00241 0.00302 0.00442 0.00725 0.00957 0.01328 0.01605 0.01734 0.01760 0.02029 0.02119 0.02230 0.02670 0.02854 0.02915 0.02978 0.03555 0.03792 0.03840 0.04084 0.04126 0.04342 0.04489 0.04787 0.04882 0.05024 0.05763 0.05854 0.05989 0.09311 0.09932 0.10194 0.10479 0.10714 0.10979 0.11326 0.11479 0.11886 0.11945 0.12399 0.12641 0.12795 0.13641 0.13682 0.14894 0.14994 0.15224 0.16947 0.17663 0.18056 0.18298 0.18594 0.18774 0.19345 0.20065 0.20629 0.22144 0.22223 0.23174 0.27318 0.28330 0.30734 0.32368 0.32809 0.33022 0.33110 0.33259 0.33431 0.33901 0.33928 0.33958 0.34232 0.34783 0.35133 0.35660 0.36041 0.36364 0.36424 0.36627 0.36881 0.37844 0.40105 0.43151 0.43713 0.46989 0.49315 0.52676 0.56238 Angle between quadratic step and forces= 65.85 degrees. 1 2 0.00020840 0.00000003 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 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 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 2.53941 2.88011 3.06237 2.76087 2.04447 2.60583 2.62800 2.76708 2.64722 2.05292 2.64829 2.84913 2.63325 2.05322 2.63073 2.04994 2.82022 1.93550 3.10606 3.08988 2.35318 2.05796 2.05629 2.05933 2.07750 2.07800 2.07511 2.08027 2.07590 2.07507 2.06559 2.07021 2.06550 1.84376 2.39466 2.04299 1.95609 2.15050 2.17623 2.17159 2.23065 1.88080 2.05188 2.12731 2.10399 2.07357 2.10295 2.10647 2.13807 2.06889 2.07622 2.07140 2.10357 2.10821 1.88388 2.33943 2.05984 1.85981 1.95789 1.83721 1.98713 1.94098 1.87588 1.93512 1.89966 1.82957 1.93576 1.92695 1.93403 1.87956 1.87851 1.90377 1.92895 1.93253 1.93857 2.01536 1.94122 1.92265 1.85715 1.85758 1.86161 1.95524 1.98069 1.93523 1.86326 1.85478 1.86759 1.94506 1.93450 1.94113 1.87763 1.88691 1.87577 0.01201 3.12558 -3.06003 0.05354 -0.02430 2.16135 -2.08709 3.06426 -1.03328 1.00146 -1.54094 0.59290 2.66284 1.67587 -2.47348 -0.40354 0.00537 3.13731 -3.10771 0.02423 -0.00701 3.13767 -3.12801 0.01667 3.13765 0.00392 -0.02102 3.12843 -3.13157 0.98391 -1.13830 0.02786 -2.13985 2.02113 0.00740 -3.11260 -3.13724 0.02594 -0.00532 3.13443 3.11464 -0.02880 -0.46767 1.62294 -2.57457 2.69591 -1.49666 0.58902 0.00217 3.14032 -3.13757 0.00059 -3.13248 -0.00129 0.01256 -3.13943 -1.06386 1.01610 3.12104 1.05003 3.13000 -1.04825 -3.07522 -0.99526 1.10968 -1.02744 1.09095 -3.13187 -3.14010 -1.02171 1.03866 0.99237 3.11076 -1.11206 -1.09913 1.01255 3.11509 1.03432 -3.13719 -1.03465 -3.10223 -0.99055 1.11198 -0.00000 -0.00002 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 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 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 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 -0.00001 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0.00001 0.00002 -0.00001 0.00002 -0.00001 0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00001 -0.00008 0.00004 -0.00003 0.00011 -0.00004 -0.00008 0.00007 -0.00001 0.00010 -0.00001 -0.00007 -0.00002 -0.00003 -0.00003 0.00001 0.00003 0.00003 -0.00008 -0.00001 0.00009 -0.00001 0.00001 0.00001 0.00011 -0.00007 -0.00004 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00002 0.00002 -0.00002 -0.00002 -0.00005 -0.00014 -0.00020 -0.00002 -0.00011 -0.00017 0.00025 0.00036 0.00030 0.00020 0.00032 0.00026 0.00002 0.00010 0.00002 0.00010 -0.00005 0.00002 0.00013 0.00020 0.00010 0.00004 -0.00005 -0.00012 -0.00010 0.00002 0.00001 0.00006 0.00018 0.00017 0.00003 0.00003 -0.00003 -0.00004 -0.00000 -0.00002 0.00000 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00003 -0.00003 -0.00001 0.00002 0.00000 0.00003 -0.00009 -0.00000 -0.00012 -0.00004 0.00010 0.00009 0.00009 0.00002 0.00001 0.00002 0.00012 0.00011 0.00011 0.00021 0.00012 0.00018 0.00011 0.00003 0.00009 0.00014 0.00006 0.00012 0.00008 0.00012 0.00003 0.00008 0.00012 0.00004 0.00009 0.00013 0.00005 2.53941 2.87999 3.06238 2.76088 2.04447 2.60584 2.62802 2.76708 2.64720 2.05292 2.64829 2.84913 2.63324 2.05323 2.63073 2.04994 2.82031 1.93552 3.10605 3.08986 2.35324 2.05797 2.05629 2.05932 2.07750 2.07801 2.07510 2.08026 2.07590 2.07508 2.06559 2.07021 2.06550 1.84380 2.39459 2.04302 1.95606 2.15051 2.17624 2.17158 2.23067 1.88079 2.05189 2.12731 2.10398 2.07356 2.10295 2.10647 2.13808 2.06889 2.07621 2.07141 2.10356 2.10821 1.88387 2.33945 2.05983 1.85982 1.95781 1.83725 1.98710 1.94109 1.87584 1.93504 1.89973 1.82956 1.93586 1.92694 1.93396 1.87954 1.87848 1.90374 1.92896 1.93256 1.93860 2.01528 1.94121 1.92274 1.85714 1.85759 1.86162 1.95535 1.98063 1.93518 1.86327 1.85479 1.86758 1.94506 1.93450 1.94113 1.87762 1.88692 1.87577 0.01203 3.12560 -3.06006 0.05351 -0.02434 2.16121 -2.08729 3.06424 -1.03339 1.00129 -1.54069 0.59326 2.66315 1.67607 -2.47316 -0.40327 0.00539 3.13741 -3.10769 0.02433 -0.00707 3.13769 -3.12788 0.01687 3.13776 0.00396 -0.02107 3.12831 -3.13167 0.98392 -1.13829 0.02792 -2.13967 2.02130 0.00744 -3.11258 -3.13727 0.02590 -0.00532 3.13441 3.11465 -0.02881 -0.46769 1.62291 -2.57459 2.69589 -1.49669 0.58900 0.00216 3.14034 -3.13757 0.00062 -3.13257 -0.00129 0.01244 -3.13947 -1.06376 1.01619 3.12113 1.05006 3.13001 -1.04824 -3.07511 -0.99515 1.10979 -1.02723 1.09107 -3.13169 -3.13999 -1.02168 1.03874 0.99251 3.11082 -1.11194 -1.09905 1.01267 3.11512 1.03440 -3.13706 -1.03462 -3.10214 -0.99042 1.11203 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000003 0.000983 0.000208 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.642944e-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 1 1 1 2 2 3 3 3 4 4 5 5 6 6 7 7 12 12 14 14 14 15 15 15 19 19 19 23 23 23 27 27 27 2 12 14 8 13 4 8 12 5 9 6 27 7 10 8 11 15 31 19 23 32 16 17 18 20 21 22 24 25 26 28 29 30 1.3438 1.5241 1.6205 1.461 1.0819 1.3789 1.3907 1.4643 1.4008 1.0864 1.4014 1.5077 1.3935 1.0865 1.3921 1.0848 1.4924 1.0242 1.6437 1.6351 1.2453 1.089 1.0881 1.0898 1.0994 1.0996 1.0981 1.1008 1.0985 1.0981 1.0931 1.0955 1.093 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 12 1 1 8 4 4 8 3 3 5 4 4 6 5 5 7 6 6 8 2 2 3 1 1 1 3 3 15 1 1 1 19 19 23 12 12 12 16 16 17 14 14 14 20 20 21 14 14 14 24 24 25 5 5 5 28 28 29 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 19 19 19 19 19 19 23 23 23 23 23 23 27 27 27 27 27 27 12 14 14 8 13 13 8 12 12 5 9 9 6 27 27 7 10 10 8 11 11 3 7 7 3 15 31 15 31 31 19 23 32 23 32 32 16 17 18 17 18 18 20 21 22 21 22 22 24 25 26 25 26 26 28 29 30 29 30 30 105.6397 137.204 117.0545 112.0758 123.2145 124.6885 124.423 127.8066 107.7621 117.5639 121.8859 120.5499 118.8066 120.49 120.6916 122.5026 118.5388 118.9584 118.6825 120.5258 120.7914 107.9386 134.0395 118.0199 106.5593 112.1789 105.2645 113.8542 111.2099 107.4798 110.8743 108.8424 104.8266 110.911 110.4061 110.8118 107.691 107.6305 109.0779 110.5207 110.7258 111.0721 115.4716 111.2239 110.1596 106.4069 106.4317 106.6625 112.0269 113.4852 110.8803 106.7571 106.2712 107.0049 111.4436 110.8386 111.2188 107.5801 108.1122 107.4739 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 14 14 2 2 2 14 14 14 2 2 2 12 12 12 1 1 13 13 8 8 12 12 4 4 12 12 4 4 4 8 8 8 3 3 9 9 4 4 27 27 4 4 4 6 6 6 5 5 10 10 6 6 11 11 1 1 1 3 3 3 31 31 31 1 1 1 23 23 23 32 32 32 1 1 1 19 19 19 32 32 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 2 2 2 2 12 12 12 12 12 12 14 14 14 14 14 14 8 8 8 8 4 4 4 4 8 8 8 8 12 12 12 12 12 12 5 5 5 5 6 6 6 6 27 27 27 27 27 27 7 7 7 7 8 8 8 8 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 19 19 19 23 23 23 23 23 23 23 23 8 13 8 13 3 15 31 3 15 31 19 23 32 19 23 32 3 7 3 7 5 9 5 9 2 7 2 7 1 15 31 1 15 31 6 27 6 27 7 10 7 10 28 29 30 28 29 30 8 11 8 11 2 3 2 3 16 17 18 16 17 18 16 17 18 20 21 22 20 21 22 20 21 22 24 25 26 24 25 26 24 25 0.6881 179.0825 -175.327 3.0674 -1.3921 123.8361 -119.5816 175.569 -59.2028 57.3795 -88.2892 33.9704 152.5697 96.0203 -141.7201 -23.1209 0.3076 179.7547 -178.0588 1.3883 -0.4019 179.7753 -179.222 0.9551 179.7743 0.2244 -1.2045 179.2456 -179.4255 56.3736 -65.2197 1.5964 -122.6045 115.8022 0.4242 -178.339 -179.7505 1.4863 -0.3048 179.5893 178.4558 -1.65 -26.7958 92.9874 -147.5118 154.4645 -85.7523 33.7484 0.1242 179.9272 -179.7695 0.0335 -179.4779 -0.0737 0.7196 -179.8762 -60.9547 58.2185 178.8224 60.1624 179.3356 -60.0605 -176.1973 -57.0242 63.5798 -58.868 62.5068 -179.4429 -179.9144 -58.5396 59.5107 56.8586 178.2333 -63.7163 -62.9754 58.0151 178.4813 59.2619 -179.7476 -59.2813 -177.7449 -56.7544 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0.000000 1.343796 0.000000 2.395631 2.306521 0.000000 3.746117 3.640500 1.378943 0.000000 4.721310 4.244902 2.377308 1.400848 0.000000 4.671154 3.824943 2.714235 2.412105 1.401412 0.000000 3.694806 2.626823 2.385575 2.825667 2.450372 1.393458 0.000000 2.327230 1.460989 1.390680 2.450222 2.814924 2.396210 1.392121 0.000000 4.282618 4.458440 2.159691 1.086358 2.165548 3.404250 3.911969 3.432921 0.000000 5.693174 4.745513 3.800733 3.390825 2.144620 1.086519 2.142044 3.378391 4.296359 0.000000 4.226831 2.965437 3.380456 3.910345 3.428597 2.157323 1.084782 2.158907 4.996676 2.470567 0.000000 1.524088 2.287552 1.464276 2.553638 3.782590 4.162877 3.617864 2.306627 2.860068 5.247991 4.465386 0.000000 2.137524 1.081884 3.342112 4.628896 5.059727 4.395677 3.046558 2.259220 5.501725 5.173384 2.993998 3.337607 0.000000 1.620535 2.761842 3.907205 5.185636 6.275863 6.289213 5.288015 3.938922 5.531570 7.310344 5.726421 2.682486 3.132124 0.000000 2.503473 3.402525 2.477673 3.144706 4.436001 5.018900 4.639483 3.431541 3.096450 6.077162 5.506617 1.492398 4.379724 3.150941 0.000000 2.720316 3.350852 2.705908 3.393543 4.484319 4.902457 4.466196 3.375390 3.528207 5.902603 5.244244 2.097859 4.224167 3.474581 1.089028 0.000000 2.696793 3.864999 3.387380 4.149388 5.473018 6.019506 5.523825 4.222982 4.031314 7.089917 6.323334 2.096430 4.734875 2.725829 1.088142 1.789090 0.000000 3.440111 4.230023 2.726666 2.893209 4.216596 5.075616 4.992013 3.943056 2.489483 6.099124 5.965065 2.116120 5.265944 4.139294 1.089752 1.792631 1.795636 0.000000 2.688106 3.646755 4.800340 6.026476 7.103241 7.105031 6.098795 4.809068 6.330715 8.100951 6.477810 3.611751 3.876197 1.643654 3.461023 3.404710 2.879412 4.502671 0.000000 2.996799 3.994609 4.682405 5.761937 6.886251 7.037042 6.182882 4.907411 5.947369 8.044248 6.676026 3.500397 4.416101 2.337612 2.906760 2.729295 2.293040 3.875004 1.099365 0.000000 2.961489 3.544304 5.050201 6.322280 7.242308 7.050757 5.938807 4.780447 6.773241 7.973268 6.155258 4.096530 3.517705 2.284601 4.058690 3.750666 3.699098 5.135246 1.099631 1.760884 0.000000 3.637911 4.635908 5.805155 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Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1768632297. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.21D-14 1.01D-09 XBig12= 8.68D+01 4.60D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.21D-14 1.01D-09 XBig12= 6.20D+00 4.59D-01. 96 vectors produced by pass 2 Test12= 1.21D-14 1.01D-09 XBig12= 1.07D-01 4.17D-02. 96 vectors produced by pass 3 Test12= 1.21D-14 1.01D-09 XBig12= 9.21D-04 4.46D-03. 96 vectors produced by pass 4 Test12= 1.21D-14 1.01D-09 XBig12= 4.87D-06 2.18D-04. 96 vectors produced by pass 5 Test12= 1.21D-14 1.01D-09 XBig12= 1.89D-08 1.19D-05. 79 vectors produced by pass 6 Test12= 1.21D-14 1.01D-09 XBig12= 9.04D-11 8.04D-07. 11 vectors produced by pass 7 Test12= 1.21D-14 1.01D-09 XBig12= 3.71D-13 4.99D-08. 3 vectors produced by pass 8 Test12= 1.21D-14 1.01D-09 XBig12= 1.34D-15 2.80D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 669 with 99 vectors. Isotropic polarizability for W= 0.000000 169.71 Bohr**3. 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H 1S 2S 3PX 3PY 3PZ 18 H 1S 2S 3PX 3PY 3PZ 19 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 20 H 1S 2S 3PX 3PY 3PZ 21 H 1S 2S 3PX 3PY 3PZ 22 H 1S 2S 3PX 3PY 3PZ 23 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 24 H 1S 2S 3PX 3PY 3PZ 25 H 1S 2S 3PX 3PY 3PZ 26 H 1S 2S 3PX 3PY 3PZ 27 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 28 H 1S 2S 3PX 3PY 3PZ 29 H 1S 2S 3PX 3PY 3PZ 30 H 1S 2S 3PX 3PY 3PZ 31 H 1S 2S 3PX 3PY 3PZ 32 H 1S 2S 3PX 3PY 3PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|5 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|6 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|7 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|8 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|9 H 1S|2S|3PX|3PY|3PZ|10 H 1S|2S|3PX|3PY|3PZ|11 H 1S|2S|3PX|3PY|3PZ|12 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|13 H 1S|2S|3PX|3PY|3PZ|14 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|15 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|16 H 1S|2S|3PX|3PY|3PZ|17 H 1S|2S|3PX|3PY|3PZ|18 H 1S|2S|3PX|3PY|3PZ|19 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|20 H 1S|2S|3PX|3PY|3PZ|21 H 1S|2S|3PX|3PY|3PZ|22 H 1S|2S|3PX|3PY|3PZ|23 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|24 H 1S|2S|3PX|3PY|3PZ|25 H 1S|2S|3PX|3PY|3PZ|26 H 1S|2S|3PX|3PY|3PZ|27 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|28 H 1S|2S|3PX|3PY|3PZ|29 H 1S|2S|3PX|3PY|3PZ|30 H 1S|2S|3PX|3PY|3PZ|31 H 1S|2S|3PX|3PY|3PZ|32 H 1S|2S|3PX|3PY|3PZ 1.99698 0.70544 0.78887 0.59679 0.53468 0.57720 0.14640 0.06890 0.37330 0.00372 0.00868 0.00347 0.01687 0.01034 1.99657 0.67250 0.76182 0.71941 0.59884 0.50256 0.21119 0.24942 0.45112 0.00298 0.00575 0.00326 0.01084 0.01152 1.99652 0.68154 0.66028 0.76539 0.64161 0.40795 0.12957 0.07097 0.42630 0.00396 0.00553 0.00826 0.01357 0.02006 1.99655 0.67753 0.74919 0.74573 0.58018 0.47077 0.24711 0.21459 0.43071 0.00290 0.00370 0.00622 0.01119 0.01098 1.99656 0.67897 0.74856 0.73646 0.56396 0.46891 0.14449 0.15998 0.40013 0.00302 0.00609 0.00608 0.01252 0.01356 1.99656 0.67901 0.74257 0.75597 0.55945 0.51124 0.24688 0.19168 0.42462 0.00279 0.00295 0.00596 0.01105 0.01200 1.99653 0.67720 0.74562 0.75507 0.56800 0.50194 0.27134 0.19956 0.42955 0.00282 0.00365 0.00504 0.01040 0.01288 1.99658 0.68601 0.76993 0.74482 0.56566 0.44329 0.11483 0.15044 0.39322 0.00324 0.00737 0.00750 0.01061 0.01552 0.52809 0.31587 0.00571 0.00379 0.00275 0.53140 0.32140 0.00652 0.00287 0.00263 0.53003 0.30812 0.00581 0.00361 0.00266 1.99738 0.76967 0.83766 0.84584 0.82507 0.86744 0.45472 0.47157 0.45487 0.00828 0.01245 0.00868 0.00943 0.01078 0.52581 0.31070 0.00367 0.00594 0.00287 1.99645 0.49414 0.50470 0.51705 0.53749 0.20698 0.14204 0.14830 0.15428 0.01374 0.00690 0.01074 0.00417 0.01841 1.99642 0.66147 0.71320 0.75300 0.62170 0.59178 0.30983 0.34247 0.21091 0.01037 0.01246 0.00310 0.00579 0.00797 0.52282 0.27680 0.00353 0.00234 0.00502 0.51761 0.26712 0.00512 0.00488 0.00160 0.52792 0.29715 0.00264 0.00675 0.00162 1.99659 0.64603 0.67515 0.67687 0.72476 0.63455 0.33604 0.35118 0.39822 0.00390 0.00398 0.00626 0.00176 0.00859 0.52720 0.41048 0.00280 0.00453 0.00472 0.52424 0.39404 0.00528 0.00320 0.00342 0.52360 0.38163 0.00439 0.00447 0.00305 1.99655 0.64559 0.67527 0.70930 0.69651 0.63407 0.33874 0.38543 0.36066 0.00909 0.00175 0.00251 0.00195 0.00912 0.52480 0.40040 0.00527 0.00358 0.00312 0.52572 0.39738 0.00254 0.00329 0.00605 0.52398 0.38571 0.00452 0.00474 0.00266 1.99643 0.64893 0.72201 0.68661 0.71740 0.61470 0.36716 0.26993 0.36946 0.00684 0.00471 0.00596 0.00753 0.00585 0.52538 0.32419 0.00479 0.00313 0.00340 0.52200 0.31088 0.00236 0.00262 0.00638 0.52434 0.31899 0.00565 0.00253 0.00316 0.49228 0.11719 0.00771 0.00419 0.01010 0.51141 0.73529 0.00307 0.00114 0.00124 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 C C C C C C C C H H H N H B C H H H C H H H C H H H C H H H H H 0.168340 -0.197794 0.168518 -0.147335 0.060702 -0.142723 -0.179614 0.090973 0.143789 0.135178 0.149768 -0.573836 0.151014 0.244599 -0.240475 0.189498 0.203665 0.163925 -0.463898 0.050257 0.069825 0.082863 -0.466524 0.062839 0.065019 0.078381 -0.423531 0.139117 0.155747 0.145336 0.368521 -0.252144 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 12 14 15 19 23 27 C C C C C C C C N B C C C C 0.168340 -0.046781 0.168518 -0.003545 0.060702 -0.007545 -0.029846 0.090973 -0.205315 -0.007545 0.316614 -0.260954 -0.260285 0.016669 -0.00000 188.453 -35.162 219.627 15.930 -5.760 101.050 187.566 -12.999 189.342 10.004 -3.246 105.061 -4.0541 -0.0007 0.0000 0.0006 3.5386 21.1554 50.5757 64.3563 68.9247 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 50.4053 64.3476 68.6687 121.9016 136.9922 150.0301 196.4319 222.5382 227.2827 236.7245 259.0316 305.3349 318.3464 326.7469 378.1245 384.2277 427.9405 465.1563 522.9693 551.1562 587.2133 623.2163 661.4875 744.5409 754.2567 761.6234 769.5439 789.5074 814.0045 842.8846 849.1122 884.6160 903.9590 925.5217 946.2260 957.2894 977.4986 992.7380 1031.9153 1042.5144 1061.6001 1072.0957 1133.2252 1145.5270 1154.0280 1171.8606 1175.5475 1184.7592 1213.0946 1258.0866 1271.5961 1306.1609 1328.4872 1331.7740 1341.7313 1380.3825 1400.9423 1434.9178 1456.3447 1482.3871 1489.6547 1494.0527 1501.1071 1502.9777 1504.2980 1507.6143 1515.6394 1525.9146 1561.1550 1660.0722 1698.4790 1716.3435 2270.6759 3011.2391 3014.6827 3065.9163 3076.5322 3078.6618 3095.2327 3098.2169 3108.1176 3139.8132 3162.6053 3212.0100 3214.6469 3216.7866 3231.4088 3236.4287 3274.2929 3496.6755 3.3927 1.0765 2.4274 3.0382 2.8879 3.1970 1.0552 1.6388 2.9416 1.4622 2.6331 1.6413 1.6845 3.4360 2.7271 3.2736 3.2251 3.3275 3.0605 3.3879 3.6808 3.6244 4.0247 4.4164 1.9505 1.5983 2.7193 2.9184 1.4432 3.5190 1.3365 1.4077 1.3842 1.7062 2.7823 2.0005 2.8337 1.3354 1.4399 1.8624 2.7203 1.5386 1.5713 2.0558 1.5762 1.4855 1.3947 1.4091 1.4264 1.7147 1.9075 4.7440 1.4908 1.2985 1.2486 4.1325 1.3778 1.2548 1.2013 1.8369 1.0548 1.0539 1.0541 1.0493 1.0580 1.0510 1.4277 1.0429 3.2519 7.6776 7.4414 7.3640 1.0818 1.0384 1.0368 1.0382 1.0982 1.0982 1.0996 1.0996 1.0312 1.1000 1.1035 1.0895 1.0981 1.1029 1.1086 1.0951 1.0957 1.0751 0.0051 0.0026 0.0067 0.0266 0.0319 0.0424 0.0240 0.0478 0.0895 0.0483 0.1041 0.0902 0.1006 0.2161 0.2297 0.2847 0.3480 0.4242 0.4932 0.6064 0.7478 0.8294 1.0376 1.4424 0.6538 0.5462 0.9488 1.0718 0.5634 1.4730 0.5677 0.6490 0.6664 0.8611 1.4677 1.0801 1.5953 0.7754 0.9034 1.1926 1.8063 1.0420 1.1889 1.5894 1.2368 1.2019 1.1355 1.1654 1.2367 1.5991 1.8172 4.7686 1.5502 1.3570 1.3244 4.6394 1.5932 1.5222 1.5012 2.3782 1.3791 1.3861 1.3995 1.3965 1.4106 1.4075 1.9323 1.4308 4.6696 12.4661 12.6481 12.7812 3.2863 5.5477 5.5520 5.7500 6.1241 6.1328 6.2067 6.2189 5.8695 6.3893 6.5029 6.6228 6.6862 6.7241 6.8204 6.7584 6.9210 7.7446 1.1980 0.5829 2.3681 3.3845 2.5968 1.0857 0.2779 1.3171 0.5123 2.9955 7.4321 5.0477 1.9039 2.6138 5.8883 1.4355 3.9596 9.4170 9.7703 5.5025 4.6412 7.9696 5.7419 0.4947 4.7556 4.6380 1.3734 4.5503 2.6688 2.6738 8.4466 57.4721 2.4169 17.9900 9.0646 8.0353 22.0712 1.1044 3.5384 1.6409 6.9285 15.3362 68.0041 7.0067 11.7634 74.9189 69.8821 12.9973 33.0076 26.5320 15.2187 8.1044 4.0269 14.4431 5.5538 3.1768 11.8751 0.5790 7.4445 0.8940 0.6940 5.0583 10.1274 0.4467 10.6850 3.8292 32.2868 23.1750 66.4947 15.7706 61.1680 3.3695 359.0997 67.7003 68.0221 37.1477 64.6643 103.6018 45.5563 126.3080 18.0445 17.0318 15.6728 14.4242 0.9311 9.5637 0.9488 11.2855 5.5614 76.4794 0.01 -0.00 -0.08 0.02 -0.00 -0.14 0.01 -0.00 -0.05 -0.01 0.00 0.05 -0.01 -0.00 0.08 0.00 -0.01 -0.01 0.01 -0.01 -0.11 0.02 -0.00 -0.12 -0.01 0.00 0.11 -0.00 -0.01 0.01 0.02 -0.01 -0.17 0.01 0.00 -0.07 0.03 -0.00 -0.17 -0.01 -0.02 0.03 0.06 0.02 -0.11 0.10 0.01 -0.08 0.07 0.03 -0.14 0.04 0.02 -0.13 -0.02 0.13 0.09 0.02 0.19 0.01 -0.03 0.21 0.14 -0.05 0.10 0.16 -0.06 -0.12 0.17 -0.07 -0.06 0.24 -0.06 -0.24 0.13 -0.08 -0.15 0.26 -0.03 0.00 0.23 0.01 -0.03 0.20 -0.13 0.10 0.26 0.01 -0.05 0.34 -0.01 0.01 -0.10 -0.00 -0.09 -0.04 -0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.00 0.00 0.01 -0.01 -0.00 0.02 -0.01 -0.00 0.01 -0.00 -0.00 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 -0.01 0.00 0.03 -0.00 -0.00 -0.01 -0.00 -0.00 -0.02 -0.00 0.00 0.01 -0.00 -0.00 -0.01 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AuxInfo=1/0/N:27,19,23,15,6,7,4,2,5,8,3,1,14,12/E:(2,3)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.4,14.4/rA:32nC3C3C3C3C3C3C3C3HHHN4HB4CHHHCHHHCHHHCHHHHH/rB:s1;;s3;s4;s5;s6;s2s3s7;s4;s6;s7;s1s3;s2;s1;s12;s15;s15;s15;s14;s19;s19;s19;s14;s23;s23;s23;s5;s27;s27;s27;s12;s14;/rC:-1.15,-1.3583,-.048;-2.4851,-1.2873,-.1832;-1.8518,.9302,-.1438;-1.9115,2.3077,-.1672;-3.1733,2.8996,-.3074;-4.3001,2.0722,-.4065;-4.2129,.6818,-.3773;-2.9584,.0937,-.2418;-1.0195,2.9222,-.0838;-5.2773,2.536,-.5083;-5.1066,.0719,-.4554;-.6653,.0856,.0074;-3.1196,-2.1597,-.2659;-.0182,-2.5176,-.0149;.1233,.3682,1.2425;-.5276,.1934,2.0979;.9674,-.3184,1.2589;.4611,1.404,1.2202;.1982,-3.0814,1.5138;.5011,-2.3296,2.2566;-.7201,-3.5471,1.9;.9738,-3.8586,1.5243;-.4677,-3.7235,-1.0235;-1.4052,-4.2026,-.7021;-.6199,-3.3933,-2.0601;.291,-4.517,-1.0473;-3.3112,4.3993,-.3784;-2.4897,4.9011,.1394;-3.3053,4.7424,-1.4188;-4.2501,4.732,.0715;-.0329,.1885,-.7917;1.0188,-1.9623,-.4236; Gaussian 16 GINC-IRENE3000 ZOUBRITL Me_Me-H2 ES64L-G16RevC.01 5-Jul-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RwB97XD GenECP FOpt # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSymm Freq Opt=(MaxStep=4,ReadFC) Pop=(Regular,Orbitals=20,CHelpG) Guess=TCheck Geom=Check 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 0 168.94609999999994 AuxInfo=1/0/N:27,19,23,15,6,7,4,2,5,8,3,1,14,12/E:(2,3)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.4,14.4/rA:32nC3C3C3C3C3C3C3C3HHHN4HB4CHHHCHHHCHHHCHHHHH/rB:s1;;s3;s4;s5;s6;s2s3s7;s4;s6;s7;s1s3;s2;s1;s12;s15;s15;s15;s14;s19;s19;s19;s14;s23;s23;s23;s5;s27;s27;s27;s12;s14;/rC:-1.15,-1.3583,-.048;-2.4851,-1.2873,-.1832;-1.8518,.9302,-.1438;-1.9115,2.3077,-.1672;-3.1733,2.8996,-.3074;-4.3001,2.0722,-.4065;-4.2129,.6818,-.3773;-2.9584,.0937,-.2418;-1.0195,2.9222,-.0838;-5.2773,2.536,-.5083;-5.1066,.0719,-.4554;-.6653,.0856,.0074;-3.1196,-2.1597,-.2659;-.0182,-2.5176,-.0149;.1233,.3682,1.2425;-.5276,.1934,2.0979;.9674,-.3184,1.2589;.4611,1.404,1.2202;.1982,-3.0814,1.5138;.5011,-2.3296,2.2566;-.7201,-3.5471,1.9;.9738,-3.8586,1.5243;-.4677,-3.7235,-1.0235;-1.4052,-4.2026,-.7021;-.6199,-3.3933,-2.0601;.291,-4.517,-1.0473;-3.3112,4.3993,-.3784;-2.4897,4.9011,.1394;-3.3053,4.7424,-1.4188;-4.2501,4.732,.0715;-.0329,.1885,-.7917;1.0188,-1.9623,-.4236; NProcShared=64 Mem=86GB OldChk=Me_Me-H2_DZ.chk Chk=Me_Me-H2.chk # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSym 1/6=300,8=4,10=3,18=20,19=15,26=3,29=2,38=1/1,3 2/9=110,12=2,15=1,40=1/2 3/5=7,11=2,14=-4,16=1,17=8,25=1,30=1,70=2201,71=1,72=13,74=-58,116=-2/1,2,3 4/5=101/1 5/5=2,7=300,38=6,53=13/2 6/15=8,20=3,28=1,96=20/1,2 7/30=1/1,2,3,16 1/6=300,8=4,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=7,6=1,11=2,14=-2,16=1,17=8,25=1,30=1,70=2205,71=1,72=13,74=-58,82=7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=300,38=5,53=13/2 7/30=1/1,2,3,16 1/6=300,8=4,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/15=8,19=2,20=3,28=1,96=20/1,2 99/9=1/99 Me_Me-H2 Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "Me_Me-H2.chk" Charge = 0 Multiplicity = 1 Berny optimization. Berny optimization. local minimum Step number 4 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00020 0.00174 0.00241 0.00302 0.00443 0.00726 0.00956 0.01339 0.01600 0.01737 0.01765 0.02031 0.02120 0.02230 0.02668 0.02857 0.02916 0.02977 0.03555 0.03797 0.03839 0.04086 0.04128 0.04345 0.04491 0.04791 0.04882 0.05027 0.05762 0.05855 0.05989 0.09314 0.09987 0.10203 0.10479 0.10727 0.10998 0.11327 0.11480 0.11884 0.12006 0.12398 0.12678 0.12796 0.13663 0.13684 0.14885 0.14983 0.15250 0.16946 0.17665 0.18057 0.18343 0.18723 0.18764 0.19355 0.20061 0.20628 0.22138 0.22258 0.23179 0.27317 0.28312 0.30731 0.32376 0.32810 0.33027 0.33144 0.33260 0.33433 0.33916 0.33942 0.33987 0.34258 0.34777 0.35118 0.35660 0.36039 0.36367 0.36425 0.36635 0.36880 0.37849 0.40103 0.43130 0.43757 0.47002 0.49311 0.52584 0.56151 -1.92564348e-10 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 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-0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 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 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00002 0.00002 0.00002 0.00003 0.00002 0.00003 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00002 -0.00001 -0.00002 0.00001 0.00000 0.00002 0.00002 -0.00003 -0.00003 -0.00003 -0.00005 -0.00005 -0.00005 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 2.53432 2.87475 3.05852 2.76004 2.04242 2.60116 2.62209 2.76591 2.64387 2.05044 2.64338 2.84648 2.63031 2.05093 2.62629 2.04773 2.81797 1.93245 3.10229 3.08602 2.35209 2.05629 2.05410 2.05754 2.07512 2.07724 2.07391 2.07901 2.07469 2.07382 2.06339 2.06816 2.06304 1.84770 2.38471 2.04891 1.95357 2.15168 2.17760 2.17055 2.22999 1.88254 2.05344 2.12656 2.10318 2.07247 2.10258 2.10793 2.13786 2.06965 2.07568 2.07140 2.10301 2.10877 1.88393 2.33859 2.06063 1.85674 1.96353 1.83646 1.98720 1.93474 1.87997 1.93597 1.90165 1.83240 1.93558 1.92497 1.93069 1.87974 1.88177 1.90253 1.92874 1.93226 1.93699 2.01352 1.93625 1.92455 1.85946 1.85925 1.86303 1.95273 1.97843 1.93551 1.86588 1.85648 1.86819 1.94410 1.93205 1.94057 1.87887 1.88810 1.87753 0.00875 3.12378 -3.06205 0.05298 -0.01946 2.16777 -2.07334 3.06741 -1.02855 1.01353 -1.55790 0.57759 2.64614 1.66040 -2.48730 -0.41875 0.00582 3.13959 -3.10875 0.02502 -0.00727 3.13655 -3.13073 0.01309 3.13836 0.00315 -0.01828 3.12969 -3.13410 0.97639 -1.14651 0.02322 -2.14948 2.01081 0.00848 -3.11109 -3.13530 0.02831 -0.00625 3.13328 3.11325 -0.03041 -0.49410 1.59581 -2.60146 2.66997 -1.52331 0.56260 0.00209 3.14025 -3.13744 0.00072 -3.13354 -0.00038 0.01150 -3.13853 -1.06136 1.02022 3.12446 1.05283 3.13441 -1.04454 -3.07737 -0.99578 1.10845 -1.02262 1.09356 -3.12939 -3.13825 -1.02208 1.03815 0.99998 3.11615 -1.10680 -1.09721 1.01437 3.11631 1.03851 -3.13309 -1.03115 -3.10303 -0.99144 1.11050 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000001 0.000081 0.000018 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.570353e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 1 2 2 3 3 3 4 4 5 5 6 6 7 7 12 12 14 14 14 15 15 15 19 19 19 23 23 23 27 27 27 2 12 14 8 13 4 8 12 5 9 6 27 7 10 8 11 15 31 19 23 32 16 17 18 20 21 22 24 25 26 28 29 30 1.3411 1.5213 1.6185 1.4605 1.0808 1.3765 1.3875 1.4637 1.3991 1.085 1.3988 1.5063 1.3919 1.0853 1.3898 1.0836 1.4912 1.0226 1.6417 1.6331 1.2447 1.0881 1.087 1.0888 1.0981 1.0992 1.0975 1.1002 1.0979 1.0974 1.0919 1.0944 1.0917 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 12 1 1 8 4 4 8 3 3 5 4 4 6 5 5 7 6 6 8 2 2 3 1 1 1 3 3 15 1 1 1 19 19 23 12 12 12 16 16 17 14 14 14 20 20 21 14 14 14 24 24 25 5 5 5 28 28 29 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 19 19 19 19 19 19 23 23 23 23 23 23 27 27 27 27 27 27 12 14 14 8 13 13 8 12 12 5 9 9 6 27 27 7 10 10 8 11 11 3 7 7 3 15 31 15 31 31 19 23 32 23 32 32 16 17 18 17 18 18 20 21 22 21 22 22 24 25 26 25 26 26 28 29 30 29 30 30 105.8655 136.6335 117.3941 111.9314 123.2826 124.767 124.3631 127.769 107.8615 117.6533 121.8429 120.5036 118.7437 120.469 120.7751 122.4901 118.5822 118.9276 118.6824 120.4935 120.8239 107.9416 133.9914 118.0657 106.3831 112.5023 105.2214 113.8579 110.8523 107.7144 110.9232 108.9569 104.9893 110.9005 110.2925 110.6199 107.701 107.8174 109.0072 110.5085 110.7105 110.9812 115.366 110.9383 110.2685 106.5397 106.5274 106.7441 111.8824 113.3555 110.8965 106.9074 106.3689 107.0395 111.3892 110.6982 111.1866 107.6511 108.1804 107.5746 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 14 14 2 2 2 14 14 14 2 2 2 12 12 12 1 1 13 13 8 8 12 12 4 4 12 12 4 4 4 8 8 8 3 3 9 9 4 4 27 27 4 4 4 6 6 6 5 5 10 10 6 6 11 11 1 1 1 3 3 3 31 31 31 1 1 1 23 23 23 32 32 32 1 1 1 19 19 19 32 32 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 2 2 2 2 12 12 12 12 12 12 14 14 14 14 14 14 8 8 8 8 4 4 4 4 8 8 8 8 12 12 12 12 12 12 5 5 5 5 6 6 6 6 27 27 27 27 27 27 7 7 7 7 8 8 8 8 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 19 19 19 23 23 23 23 23 23 23 23 8 13 8 13 3 15 31 3 15 31 19 23 32 19 23 32 3 7 3 7 5 9 5 9 2 7 2 7 1 15 31 1 15 31 6 27 6 27 7 10 7 10 28 29 30 28 29 30 8 11 8 11 2 3 2 3 16 17 18 16 17 18 16 17 18 20 21 22 20 21 22 20 21 22 24 25 26 24 25 26 24 25 0.5013 178.9797 -175.4431 3.0353 -1.1147 124.2037 -118.7932 175.7498 -58.9318 58.0713 -89.2622 33.0924 151.6111 95.1323 -142.5131 -23.9944 0.3335 179.8857 -178.1181 1.434 -0.4163 179.711 -179.3774 0.7499 179.8152 0.1804 -1.0476 179.3175 -179.5707 55.9428 -65.6904 1.3303 -123.1562 115.2106 0.4862 -178.251 -179.6393 1.6235 -0.3587 179.5234 178.3746 -1.7434 -28.3077 91.4351 -149.0512 152.981 -87.2762 32.2374 0.1197 179.9229 -179.762 0.0412 -179.5389 -0.0217 0.6587 -179.8242 -60.8116 58.4544 179.0184 60.3223 179.5882 -59.8478 -176.3206 -57.0547 63.5094 -58.5906 62.657 -179.3004 -179.808 -58.5603 59.4823 57.2959 178.5436 -63.4138 -62.865 58.12 178.5523 59.5033 -179.5117 -59.0794 -177.7901 -56.8051 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 (5D, 7F) 1 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 6 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 6 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 7 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 5 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 6 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 6 No pseudopotential on this center. 24 1 No pseudopotential on this center. 25 1 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 6 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 1 No pseudopotential on this center. 31 1 No pseudopotential on this center. 32 1 No pseudopotential on this center. 32 32 32 1.00e+00 60 F 0.000000 1.343796 0.000000 2.395631 2.306521 0.000000 3.746117 3.640500 1.378943 0.000000 4.721310 4.244902 2.377308 1.400848 0.000000 4.671154 3.824943 2.714235 2.412105 1.401412 0.000000 3.694806 2.626823 2.385575 2.825667 2.450372 1.393458 0.000000 2.327230 1.460989 1.390680 2.450222 2.814924 2.396210 1.392121 0.000000 4.282618 4.458440 2.159691 1.086358 2.165548 3.404250 3.911969 3.432921 0.000000 5.693174 4.745513 3.800733 3.390825 2.144620 1.086519 2.142044 3.378391 4.296359 0.000000 4.226831 2.965437 3.380456 3.910345 3.428597 2.157323 1.084782 2.158907 4.996676 2.470567 0.000000 1.524088 2.287552 1.464276 2.553638 3.782590 4.162877 3.617864 2.306627 2.860068 5.247991 4.465386 0.000000 2.137524 1.081884 3.342112 4.628896 5.059727 4.395677 3.046558 2.259220 5.501725 5.173384 2.993998 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|5 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|6 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|8 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|9 H 1S|2S|3S|4S|5PX|5PY|5PZ|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 H 1S|2S|3S|4S|5PX|5PY|5PZ|12 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|13 H 1S|2S|3S|4S|5PX|5PY|5PZ|14 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|15 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|16 H 1S|2S|3S|4S|5PX|5PY|5PZ|17 H 1S|2S|3S|4S|5PX|5PY|5PZ|18 H 1S|2S|3S|4S|5PX|5PY|5PZ|19 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|20 H 1S|2S|3S|4S|5PX|5PY|5PZ|21 H 1S|2S|3S|4S|5PX|5PY|5PZ|22 H 1S|2S|3S|4S|5PX|5PY|5PZ|23 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|24 H 1S|2S|3S|4S|5PX|5PY|5PZ|25 H 1S|2S|3S|4S|5PX|5PY|5PZ|26 H 1S|2S|3S|4S|5PX|5PY|5PZ|27 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|28 H 1S|2S|3S|4S|5PX|5PY|5PZ|29 H 1S|2S|3S|4S|5PX|5PY|5PZ|30 H 1S|2S|3S|4S|5PX|5PY|5PZ|31 H 1S|2S|3S|4S|5PX|5PY|5PZ|32 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10497 0.88414 0.25132 0.17774 0.16377 0.78938 0.54613 0.44271 0.40676 0.55875 0.18141 0.12849 0.33323 0.26345 0.18165 0.00817 -0.01025 0.00539 0.01414 0.00564 0.02694 0.01877 1.10435 0.88464 0.24236 0.22015 0.18131 0.74869 0.52629 0.51209 0.45854 0.46334 0.16940 0.20089 0.36968 -0.99347 0.14842 0.05591 0.02602 0.00417 0.00919 0.00575 0.01711 0.01907 1.10440 0.88461 0.20148 0.24093 0.19532 0.75452 0.48022 0.53072 0.48832 0.40772 0.09887 0.10310 0.38624 0.28036 0.23848 0.29538 -0.03814 0.00608 0.00908 0.01397 0.02370 0.03424 1.10437 0.88466 0.23334 0.23362 0.17536 0.75295 0.52613 0.52415 0.44684 0.44847 0.23200 0.17493 0.36578 0.26629 0.07326 0.17116 0.02959 0.00410 0.00614 0.01048 0.01793 0.01894 1.10445 0.88487 0.23427 0.22592 0.16921 0.75835 0.52949 0.52668 0.43497 0.40487 0.20139 0.21144 0.35445 -0.34149 -0.25190 -0.05950 -0.02224 0.00431 0.01060 0.01071 0.02321 0.02370 1.10443 0.88469 0.23119 0.23725 0.16840 0.75658 0.52319 0.53019 0.43230 0.45773 0.24698 0.15645 0.36167 0.29839 0.14888 -0.00654 0.02085 0.00387 0.00487 0.01022 0.01824 0.02041 1.10439 0.88471 0.23219 0.23604 0.17102 0.75380 0.52442 0.53186 0.43795 0.45372 0.21256 0.16316 0.36200 0.13950 0.00857 0.01398 0.04608 0.00387 0.00616 0.00871 0.01711 0.02212 1.10439 0.88467 0.24222 0.22887 0.16896 0.76158 0.53364 0.53054 0.44027 0.38323 0.17758 0.19662 0.34916 -0.38081 -0.17612 -0.09725 -0.05333 0.00473 0.01279 0.01266 0.01975 0.02844 0.27067 0.48891 0.04403 -0.02420 0.01133 0.00806 0.00606 0.27218 0.49087 0.03125 -0.03453 0.01271 0.00606 0.00576 0.27106 0.49310 0.02210 -0.03607 0.01156 0.00750 0.00586 1.09545 0.89586 0.26158 0.26302 0.25764 0.86508 0.60919 0.61564 0.60419 0.69194 0.39771 0.41161 0.41267 -0.33687 -0.07374 -0.08543 -0.06057 0.00670 0.00965 0.00666 0.00730 0.00861 0.26957 0.48827 0.03164 -0.07119 0.00747 0.01184 0.00631 1.13182 0.85533 0.15724 0.16404 0.17208 0.58311 0.36126 0.37250 0.39563 0.19662 0.15156 0.13686 0.12034 0.16755 0.01769 0.01616 -0.01575 0.02859 0.01645 0.02388 0.01034 0.03329 1.10439 0.88482 0.21788 0.23205 0.18593 0.74155 0.52166 0.54448 0.45934 0.52300 0.28494 0.34135 0.19592 0.10158 0.02489 0.01791 -0.02646 0.01453 0.01758 0.00485 0.00821 0.01101 0.27055 0.47143 -0.00332 -0.02175 0.00701 0.00492 0.00941 0.26966 0.44970 0.01891 0.00580 0.00987 0.00945 0.00352 0.27204 0.47571 0.04002 0.02443 0.00544 0.01276 0.00356 1.10434 0.88493 0.20712 0.20796 0.22263 0.73094 0.48840 0.48905 0.52549 0.51163 0.34729 0.35656 0.37681 0.06070 0.02158 -0.00269 -0.02925 0.00579 0.00612 0.00892 0.00250 0.01140 0.27207 0.49452 0.11711 0.01351 0.00582 0.00876 0.00950 0.27029 0.48983 0.08868 -0.01707 0.01001 0.00635 0.00694 0.27040 0.48714 0.09133 0.01025 0.00851 0.00881 0.00617 1.10433 0.88496 0.20701 0.21821 0.21366 0.72998 0.48947 0.51398 0.50352 0.51775 0.35130 0.37731 0.35572 0.08929 0.01129 0.00204 -0.02275 0.01264 0.00271 0.00378 0.00311 0.01233 0.27039 0.49249 0.09817 -0.00140 0.01009 0.00710 0.00627 0.27116 0.48951 0.09989 0.01018 0.00539 0.00656 0.01153 0.27039 0.48882 0.08940 0.01014 0.00861 0.00950 0.00548 1.10424 0.88503 0.22168 0.20580 0.21968 0.73179 0.52297 0.50563 0.52199 0.48785 0.34448 0.19821 0.35892 0.15024 0.02138 0.00594 0.02410 0.00926 0.00610 0.00927 0.01084 0.00873 0.27091 0.48383 0.05438 -0.00133 0.00911 0.00656 0.00714 0.26889 0.48129 0.02377 -0.00245 0.00516 0.00552 0.01212 0.27067 0.48080 0.05389 0.00552 0.01104 0.00540 0.00635 0.26396 0.37210 -0.05242 -0.05503 0.01285 0.00765 0.01628 0.25971 0.53962 0.31957 -0.01661 0.00570 0.00247 0.00262 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 C C C C C C C C H H H N H B C H H H C H H H C H H H C H H H H H -0.482705 0.626090 -0.739591 -0.700487 0.562241 -0.610233 -0.333927 0.627408 0.195144 0.215698 0.224884 0.136127 0.256091 -0.096598 -0.411403 0.261759 0.233077 0.166029 -0.538195 0.078708 0.144970 0.117388 -0.581628 0.116881 0.105796 0.117649 -0.554141 0.169405 0.205698 0.166334 0.434613 -0.113084 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 47 48 49 50 51 52 53 54 55 56 O O O O O V V V V V -0.358471 -0.354526 -0.340461 -0.325497 -0.293282 0.018623 0.025576 0.034000 0.045002 0.048476 1.172729 1.344592 1.129516 0.985317 1.238968 1.221821 1.092772 0.265933 0.173008 0.167336 5.450970333917D+02 -2.6511 9.8922 0.3205 10.2464 -75.3740 -100.3373 -92.3095 -3.0420 1.6928 -0.6686 13.9663 -10.9971 -2.9692 -3.0420 1.6928 -0.6686 375.9065 125.0812 3.4454 122.2408 23.3494 -7.6948 162.5446 17.0066 0.2261 5.8829 -2634.1772 -3361.9882 -429.2256 570.4643 -107.1958 535.0444 45.0677 -172.8550 93.7174 -921.6125 -621.5259 -675.2826 10.0803 -48.0054 231.9721 0 -547.6479565 4.645E-9 2.147E-6 10.3836027,-8.1760471,-2.2075556,-2.2616302,1.25858,-0.4971134 C01 [X(C12H18B1N1)] -1.0430313 3.8919106 0.1261111 0.000003880 -0.000000157 -0.000000444 -0.000002156 0.000001234 -0.000003034 0.000002521 0.000000192 0.000001247 0.000000321 0.000000339 0.000002378 -0.000000660 0.000001352 -0.000000495 -0.000001302 0.000000614 -0.000002108 -0.000000324 -0.000001601 -0.000003041 -0.000000565 -0.000003078 -0.000001811 0.000000261 0.000001133 0.000003854 -0.000000523 -0.000000316 -0.000003272 0.000000194 -0.000001161 -0.000005479 -0.000000955 0.000000591 0.000001493 0.000001100 -0.000000999 -0.000004739 0.000004001 0.000001159 -0.000001808 -0.000001902 -0.000000715 0.000002761 -0.000003389 -0.000001981 0.000002205 -0.000001421 -0.000000337 0.000003553 -0.000002090 -0.000000147 0.000004679 -0.000002885 -0.000001231 -0.000001388 -0.000002438 -0.000001520 0.000002014 -0.000001340 -0.000001723 -0.000001417 -0.000000615 -0.000001029 -0.000000073 0.000002424 0.000002566 -0.000001628 0.000002151 0.000000091 -0.000004843 0.000003957 0.000002439 -0.000002358 0.000003505 0.000001338 -0.000001825 -0.000001329 -0.000000387 0.000001743 -0.000001111 -0.000000123 0.000004533 0.000000729 0.000001104 0.000002515 -0.000001872 -0.000000643 0.000001276 0.000001809 0.000001275 0.000002742 0.000000024 0.000001722 0.000002771 168.94609999999994 AuxInfo=1/0/N:27,19,23,15,6,7,4,2,5,8,3,1,14,12/E:(2,3)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.4,14.4/rA:32nC3C3C3C3C3C3C3C3HHHN4HB4CHHHCHHHCHHHCHHHHH/rB:s1;;s3;s4;s5;s6;s2s3s7;s4;s6;s7;s1s3;s2;s1;s12;s15;s15;s15;s14;s19;s19;s19;s14;s23;s23;s23;s5;s27;s27;s27;s12;s14;/rC:-1.1461,-1.353,-.0529;-2.478,-1.2868,-.1953;-1.8505,.9292,-.1424;-1.9134,2.3041,-.1591;-3.1736,2.8948,-.3025;-4.2961,2.0671,-.4103;-4.2059,.6783,-.3875;-2.9528,.0934,-.25;-1.0242,2.919,-.0672;-5.2731,2.5281,-.5136;-5.0973,.068,-.4722;-.6621,.0879,.0075;-3.1091,-2.1596,-.2843;-.023,-2.5179,-.0184;.1275,.3736,1.2398;-.5198,.1957,2.0962;.9759,-.3057,1.256;.4587,1.4105,1.2162;.2015,-3.0707,1.511;.5101,-2.3138,2.2442;-.718,-3.5287,1.9021;.9734,-3.8507,1.5238;-.4831,-3.7281,-1.0137;-1.4218,-4.1966,-.6827;-.6366,-3.4037,-2.0513;.2703,-4.5258,-1.0342;-3.3117,4.3933,-.3683;-2.5079,4.8916,.1774;-3.2734,4.7401,-1.4055;-4.2639,4.7206,.0538;-.0368,.195,-.7946;1.0159,-1.976,-.4384; Gaussian 16 GINC-IRENE3000 ZOUBRITL Me_Me-H2 ES64L-G16RevC.01 RwB97XD GenECP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/GenECP Freq 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 0 168.94609999999994 AuxInfo=1/0/N:27,19,23,15,6,7,4,2,5,8,3,1,14,12/E:(2,3)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.4,14.4/rA:32nC3C3C3C3C3C3C3C3HHHN4HB4CHHHCHHHCHHHCHHHHH/rB:s1;;s3;s4;s5;s6;s2s3s7;s4;s6;s7;s1s3;s2;s1;s12;s15;s15;s15;s14;s19;s19;s19;s14;s23;s23;s23;s5;s27;s27;s27;s12;s14;/rC:-1.1461,-1.353,-.0529;-2.478,-1.2868,-.1953;-1.8505,.9292,-.1424;-1.9134,2.3041,-.1591;-3.1736,2.8948,-.3025;-4.2961,2.0671,-.4103;-4.2059,.6783,-.3875;-2.9528,.0934,-.25;-1.0242,2.919,-.0672;-5.2731,2.5281,-.5136;-5.0973,.068,-.4722;-.6621,.0879,.0075;-3.1091,-2.1596,-.2843;-.023,-2.5179,-.0184;.1275,.3736,1.2398;-.5198,.1957,2.0962;.9759,-.3057,1.256;.4587,1.4105,1.2162;.2015,-3.0707,1.511;.5101,-2.3138,2.2442;-.718,-3.5287,1.9021;.9734,-3.8507,1.5238;-.4831,-3.7281,-1.0137;-1.4218,-4.1966,-.6827;-.6366,-3.4037,-2.0513;.2703,-4.5258,-1.0342;-3.3117,4.3933,-.3683;-2.5079,4.8916,.1774;-3.2734,4.7401,-1.4055;-4.2639,4.7206,.0538;-.0368,.195,-.7946;1.0159,-1.976,-.4384; Me_Me-H2 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 1 1 1 2 2 3 3 3 4 4 5 5 6 6 7 7 12 12 14 14 14 15 15 15 19 19 19 23 23 23 27 27 27 2 12 14 8 13 4 8 12 5 9 6 27 7 10 8 11 15 31 19 23 32 16 17 18 20 21 22 24 25 26 28 29 30 1.3411 1.5213 1.6185 1.4605 1.0808 1.3765 1.3875 1.4637 1.3991 1.085 1.3988 1.5063 1.3919 1.0853 1.3898 1.0836 1.4912 1.0226 1.6417 1.6331 1.2447 1.0881 1.087 1.0888 1.0981 1.0992 1.0975 1.1002 1.0979 1.0974 1.0919 1.0944 1.0917 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 12 1 1 8 4 4 8 3 3 5 4 4 6 5 5 7 6 6 8 2 2 3 1 1 1 3 3 15 1 1 1 19 19 23 12 12 12 16 16 17 14 14 14 20 20 21 14 14 14 24 24 25 5 5 5 28 28 29 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 19 19 19 19 19 19 23 23 23 23 23 23 27 27 27 27 27 27 12 14 14 8 13 13 8 12 12 5 9 9 6 27 27 7 10 10 8 11 11 3 7 7 3 15 31 15 31 31 19 23 32 23 32 32 16 17 18 17 18 18 20 21 22 21 22 22 24 25 26 25 26 26 28 29 30 29 30 30 105.8655 136.6335 117.3941 111.9314 123.2826 124.767 124.3631 127.769 107.8615 117.6533 121.8429 120.5036 118.7437 120.469 120.7751 122.4901 118.5822 118.9276 118.6824 120.4935 120.8239 107.9416 133.9914 118.0657 106.3831 112.5023 105.2214 113.8579 110.8523 107.7144 110.9232 108.9569 104.9893 110.9005 110.2925 110.6199 107.701 107.8174 109.0072 110.5085 110.7105 110.9812 115.366 110.9383 110.2685 106.5397 106.5274 106.7441 111.8824 113.3555 110.8965 106.9074 106.3689 107.0395 111.3892 110.6982 111.1866 107.6511 108.1804 107.5746 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 12 12 14 14 2 2 2 14 14 14 2 2 2 12 12 12 1 1 13 13 8 8 12 12 4 4 12 12 4 4 4 8 8 8 3 3 9 9 4 4 27 27 4 4 4 6 6 6 5 5 10 10 6 6 11 11 1 1 1 3 3 3 31 31 31 1 1 1 23 23 23 32 32 32 1 1 1 19 19 19 32 32 32 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 2 2 2 2 12 12 12 12 12 12 14 14 14 14 14 14 8 8 8 8 4 4 4 4 8 8 8 8 12 12 12 12 12 12 5 5 5 5 6 6 6 6 27 27 27 27 27 27 7 7 7 7 8 8 8 8 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 19 19 19 23 23 23 23 23 23 23 23 23 8 13 8 13 3 15 31 3 15 31 19 23 32 19 23 32 3 7 3 7 5 9 5 9 2 7 2 7 1 15 31 1 15 31 6 27 6 27 7 10 7 10 28 29 30 28 29 30 8 11 8 11 2 3 2 3 16 17 18 16 17 18 16 17 18 20 21 22 20 21 22 20 21 22 24 25 26 24 25 26 24 25 26 0.5013 178.9797 -175.4431 3.0353 -1.1147 124.2037 -118.7932 175.7498 -58.9318 58.0713 -89.2622 33.0924 151.6111 95.1323 -142.5131 -23.9944 0.3335 179.8857 -178.1181 1.434 -0.4163 179.711 -179.3774 0.7499 179.8152 0.1804 -1.0476 179.3175 -179.5707 55.9428 -65.6904 1.3303 -123.1562 115.2106 0.4862 -178.251 -179.6393 1.6235 -0.3587 179.5234 178.3746 -1.7434 -28.3077 91.4351 -149.0512 152.981 -87.2762 32.2374 0.1197 179.9229 -179.762 0.0412 -179.5389 -0.0217 0.6587 -179.8242 -60.8116 58.4544 179.0184 60.3223 179.5882 -59.8478 -176.3206 -57.0547 63.5094 -58.5906 62.657 -179.3004 -179.808 -58.5603 59.4823 57.2959 178.5436 -63.4138 -62.865 58.12 178.5523 59.5033 -179.5117 -59.0794 -177.7901 -56.8051 63.6272 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00026 0.00169 0.00236 0.00310 0.00454 0.00737 0.00943 0.01310 0.01598 0.01730 0.01745 0.02000 0.02095 0.02215 0.02660 0.02845 0.02913 0.02972 0.03494 0.03735 0.03850 0.03989 0.04040 0.04237 0.04364 0.04715 0.04819 0.04914 0.05644 0.05862 0.05867 0.09254 0.09785 0.09979 0.10159 0.10383 0.10936 0.11139 0.11350 0.11621 0.11783 0.12208 0.12549 0.12647 0.13542 0.13571 0.14738 0.14859 0.14959 0.17008 0.17615 0.17726 0.18233 0.18331 0.18676 0.19289 0.19855 0.20378 0.21942 0.22167 0.23077 0.26766 0.27703 0.30447 0.32011 0.32257 0.32454 0.32650 0.32755 0.32861 0.33412 0.33481 0.33543 0.33747 0.34276 0.34729 0.35106 0.35466 0.35850 0.35923 0.36110 0.36330 0.37181 0.39550 0.42260 0.43426 0.46302 0.48539 0.51759 0.55317 Angle between quadratic step and forces= 73.52 degrees. 1 2 0.00001985 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 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 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 2.53432 2.87475 3.05852 2.76004 2.04242 2.60116 2.62208 2.76591 2.64387 2.05044 2.64338 2.84648 2.63030 2.05093 2.62628 2.04773 2.81796 1.93245 3.10228 3.08602 2.35209 2.05628 2.05410 2.05753 2.07512 2.07724 2.07390 2.07901 2.07469 2.07382 2.06339 2.06816 2.06304 1.84770 2.38470 2.04891 1.95357 2.15169 2.17759 2.17055 2.22999 1.88254 2.05344 2.12656 2.10319 2.07247 2.10258 2.10792 2.13786 2.06965 2.07568 2.07140 2.10301 2.10877 1.88394 2.33859 2.06063 1.85674 1.96353 1.83646 1.98719 1.93474 1.87997 1.93598 1.90166 1.83241 1.93558 1.92497 1.93068 1.87974 1.88177 1.90253 1.92874 1.93226 1.93699 2.01352 1.93624 1.92455 1.85947 1.85925 1.86304 1.95272 1.97843 1.93551 1.86589 1.85649 1.86819 1.94411 1.93205 1.94057 1.87887 1.88810 1.87753 0.00875 3.12379 -3.06206 0.05298 -0.01946 2.16776 -2.07333 3.06741 -1.02855 1.01354 -1.55792 0.57757 2.64611 1.66037 -2.48732 -0.41878 0.00582 3.13960 -3.10875 0.02503 -0.00727 3.13655 -3.13073 0.01309 3.13837 0.00315 -0.01828 3.12968 -3.13410 0.97639 -1.14651 0.02322 -2.14948 2.01080 0.00849 -3.11107 -3.13530 0.02834 -0.00626 3.13327 3.11322 -0.03043 -0.49406 1.59584 -2.60143 2.67002 -1.52326 0.56265 0.00209 3.14025 -3.13744 0.00072 -3.13354 -0.00038 0.01150 -3.13852 -1.06136 1.02022 3.12446 1.05282 3.13441 -1.04454 -3.07737 -0.99579 1.10845 -1.02260 1.09357 -3.12938 -3.13824 -1.02207 1.03816 1.00000 3.11617 -1.10678 -1.09720 1.01439 3.11633 1.03853 -3.13307 -1.03113 -3.10302 -0.99144 1.11050 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 -0.00001 -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 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 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 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00002 0.00002 0.00003 0.00003 0.00003 0.00003 -0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00002 -0.00001 -0.00003 0.00001 0.00001 0.00002 0.00002 -0.00003 -0.00003 -0.00002 -0.00005 -0.00005 -0.00004 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00003 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -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 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 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 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00002 0.00002 0.00003 0.00003 0.00003 0.00003 -0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00002 -0.00001 -0.00003 0.00001 0.00001 0.00002 0.00002 -0.00003 -0.00003 -0.00002 -0.00005 -0.00005 -0.00004 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00003 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 2.53432 2.87475 3.05852 2.76004 2.04242 2.60116 2.62209 2.76591 2.64387 2.05044 2.64338 2.84648 2.63031 2.05093 2.62629 2.04773 2.81797 1.93245 3.10229 3.08602 2.35209 2.05629 2.05410 2.05754 2.07512 2.07724 2.07391 2.07901 2.07469 2.07382 2.06339 2.06816 2.06304 1.84770 2.38471 2.04891 1.95357 2.15168 2.17760 2.17055 2.22999 1.88254 2.05344 2.12656 2.10318 2.07247 2.10258 2.10793 2.13786 2.06965 2.07568 2.07140 2.10301 2.10877 1.88393 2.33859 2.06063 1.85674 1.96353 1.83646 1.98720 1.93474 1.87996 1.93597 1.90165 1.83240 1.93558 1.92497 1.93069 1.87974 1.88177 1.90253 1.92874 1.93226 1.93699 2.01352 1.93625 1.92455 1.85946 1.85925 1.86303 1.95273 1.97843 1.93551 1.86588 1.85648 1.86819 1.94410 1.93205 1.94057 1.87887 1.88810 1.87753 0.00875 3.12378 -3.06205 0.05298 -0.01946 2.16777 -2.07334 3.06741 -1.02855 1.01353 -1.55789 0.57759 2.64614 1.66040 -2.48730 -0.41875 0.00582 3.13959 -3.10875 0.02502 -0.00727 3.13655 -3.13073 0.01308 3.13836 0.00315 -0.01828 3.12969 -3.13409 0.97639 -1.14651 0.02322 -2.14948 2.01080 0.00848 -3.11109 -3.13530 0.02831 -0.00625 3.13328 3.11325 -0.03040 -0.49409 1.59581 -2.60146 2.66997 -1.52331 0.56261 0.00209 3.14025 -3.13744 0.00072 -3.13354 -0.00038 0.01150 -3.13853 -1.06136 1.02023 3.12446 1.05283 3.13441 -1.04454 -3.07737 -0.99578 1.10845 -1.02262 1.09355 -3.12940 -3.13826 -1.02208 1.03815 0.99998 3.11615 -1.10680 -1.09721 1.01437 3.11631 1.03851 -3.13309 -1.03115 -3.10303 -0.99144 1.11050 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000001 0.000071 0.000020 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.700162e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 1 2 2 3 3 3 4 4 5 5 6 6 7 7 12 12 14 14 14 15 15 15 19 19 19 23 23 23 27 27 27 2 12 14 8 13 4 8 12 5 9 6 27 7 10 8 11 15 31 19 23 32 16 17 18 20 21 22 24 25 26 28 29 30 1.3411 1.5213 1.6185 1.4605 1.0808 1.3765 1.3875 1.4637 1.3991 1.085 1.3988 1.5063 1.3919 1.0853 1.3898 1.0836 1.4912 1.0226 1.6417 1.6331 1.2447 1.0881 1.087 1.0888 1.0981 1.0992 1.0975 1.1002 1.0979 1.0974 1.0919 1.0944 1.0917 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 12 1 1 8 4 4 8 3 3 5 4 4 6 5 5 7 6 6 8 2 2 3 1 1 1 3 3 15 1 1 1 19 19 23 12 12 12 16 16 17 14 14 14 20 20 21 14 14 14 24 24 25 5 5 5 28 28 29 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 19 19 19 19 19 19 23 23 23 23 23 23 27 27 27 27 27 27 12 14 14 8 13 13 8 12 12 5 9 9 6 27 27 7 10 10 8 11 11 3 7 7 3 15 31 15 31 31 19 23 32 23 32 32 16 17 18 17 18 18 20 21 22 21 22 22 24 25 26 25 26 26 28 29 30 29 30 30 105.8655 136.6335 117.3941 111.9314 123.2826 124.767 124.3631 127.769 107.8615 117.6533 121.8429 120.5036 118.7437 120.469 120.7751 122.4901 118.5822 118.9276 118.6824 120.4935 120.8239 107.9416 133.9914 118.0657 106.3831 112.5023 105.2214 113.8579 110.8523 107.7144 110.9232 108.9569 104.9893 110.9005 110.2925 110.6199 107.701 107.8174 109.0072 110.5085 110.7105 110.9812 115.366 110.9383 110.2685 106.5397 106.5274 106.7441 111.8824 113.3555 110.8965 106.9074 106.3689 107.0395 111.3892 110.6982 111.1866 107.6511 108.1804 107.5746 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 14 14 2 2 2 14 14 14 2 2 2 12 12 12 1 1 13 13 8 8 12 12 4 4 12 12 4 4 4 8 8 8 3 3 9 9 4 4 27 27 4 4 4 6 6 6 5 5 10 10 6 6 11 11 1 1 1 3 3 3 31 31 31 1 1 1 23 23 23 32 32 32 1 1 1 19 19 19 32 32 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 2 2 2 2 12 12 12 12 12 12 14 14 14 14 14 14 8 8 8 8 4 4 4 4 8 8 8 8 12 12 12 12 12 12 5 5 5 5 6 6 6 6 27 27 27 27 27 27 7 7 7 7 8 8 8 8 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 19 19 19 23 23 23 23 23 23 23 23 8 13 8 13 3 15 31 3 15 31 19 23 32 19 23 32 3 7 3 7 5 9 5 9 2 7 2 7 1 15 31 1 15 31 6 27 6 27 7 10 7 10 28 29 30 28 29 30 8 11 8 11 2 3 2 3 16 17 18 16 17 18 16 17 18 20 21 22 20 21 22 20 21 22 24 25 26 24 25 26 24 25 0.5013 178.9797 -175.4431 3.0353 -1.1147 124.2037 -118.7932 175.7498 -58.9318 58.0713 -89.2622 33.0924 151.6111 95.1323 -142.5131 -23.9944 0.3335 179.8857 -178.1181 1.434 -0.4163 179.711 -179.3774 0.7499 179.8152 0.1804 -1.0476 179.3175 -179.5707 55.9428 -65.6904 1.3303 -123.1562 115.2106 0.4862 -178.251 -179.6393 1.6235 -0.3587 179.5234 178.3746 -1.7434 -28.3077 91.4351 -149.0512 152.981 -87.2762 32.2374 0.1197 179.9229 -179.762 0.0412 -179.5389 -0.0217 0.6587 -179.8242 -60.8116 58.4544 179.0184 60.3223 179.5882 -59.8478 -176.3206 -57.0547 63.5094 -58.5906 62.657 -179.3004 -179.808 -58.5603 59.4823 57.2959 178.5436 -63.4138 -62.865 58.12 178.5523 59.5033 -179.5117 -59.0794 -177.7901 -56.8051 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0.000000 1.341103 0.000000 2.390096 2.303704 0.000000 3.738266 3.635186 1.376475 0.000000 4.713432 4.240348 2.374804 1.399076 0.000000 4.663372 3.820999 2.710634 2.407562 1.398815 0.000000 3.687922 2.623794 2.381444 2.819783 2.446576 1.391895 0.000000 2.322698 1.460549 1.387547 2.444591 2.810576 2.392841 1.389769 0.000000 4.273820 4.451843 2.155914 1.085046 2.162372 3.398363 3.904769 3.425999 0.000000 5.683995 4.740003 3.795922 3.385795 2.141771 1.085304 2.139311 3.373658 4.290197 0.000000 4.219831 2.961900 3.375269 3.903286 3.423502 2.154600 1.083611 2.156152 4.988301 2.466782 0.000000 1.521253 2.286536 1.463656 2.550465 3.779098 4.158965 3.614288 2.305079 2.855136 5.242832 4.461078 0.000000 2.134838 1.080802 3.338439 4.622831 5.054851 4.392044 3.044283 2.258685 5.494286 5.168253 2.991746 3.335324 0.000000 1.618497 2.752090 3.903502 5.181230 6.269253 6.279713 5.277217 3.931414 5.528547 7.298736 5.713267 2.683180 3.118210 0.000000 2.504854 3.406595 2.476200 3.138326 4.430805 5.015839 4.638931 3.433100 3.084457 6.073154 5.506644 1.491202 4.383579 3.156936 0.000000 2.722003 3.359035 2.705549 3.387289 4.481192 4.903527 4.470926 3.381478 3.514417 5.902978 5.250399 2.096296 4.233064 3.475885 1.088139 0.000000 2.704300 3.872779 3.386628 4.142722 5.467218 6.016710 5.524610 4.226374 4.018769 7.086113 6.325408 2.096943 4.743119 2.741475 1.086984 1.787275 0.000000 3.438526 4.229928 2.722163 2.883954 4.207525 5.068027 4.986728 3.939966 2.474257 6.090626 5.960129 2.113470 5.265670 4.145933 1.088800 1.790951 1.792918 0.000000 2.685573 3.643289 4.789946 6.012558 7.089910 7.093412 6.089745 4.802292 6.314283 8.088115 6.470084 3.603258 3.874690 1.641657 3.455764 3.395920 2.882688 4.498281 0.000000 2.990488 3.991840 4.667486 5.742348 6.869093 7.024089 6.174114 4.899712 5.922791 8.030907 6.670457 3.485054 4.417673 2.333545 2.894381 2.716656 2.286027 3.863935 1.098106 0.000000 2.956130 3.538716 5.033391 6.300711 7.221533 7.032916 5.925054 4.769137 6.748711 7.954191 6.144198 4.083208 3.517322 2.278838 4.047406 3.734730 3.697899 5.123579 1.099228 1.761078 0.000000 3.635520 4.630483 5.796405 7.003439 8.126170 8.156517 7.140796 5.841003 7.235444 9.157519 7.496268 4.526306 4.774504 2.268859 4.317552 4.350981 3.555123 5.295320 1.097463 1.759522 1.762902 0.000000 2.646440 3.257206 4.931420 6.258077 7.183759 6.963257 5.802417 4.613687 6.735929 7.895246 5.999522 3.954338 3.144524 1.633052 4.719594 5.006856 4.358088 5.680216 2.697165 3.687915 2.931989 2.928349 0.000000 2.925565 3.133745 5.172012 6.540312 7.314438 6.897079 5.621694 4.575498 7.153315 7.751360 5.633847 4.405807 2.674876 2.283950 5.194574 5.275300 4.964624 6.211528 2.952187 3.980549 2.760926 3.275013 1.100163 0.000000 2.908352 3.364067 4.887870 6.147363 7.011797 6.783409 5.672001 4.564989 6.638072 7.684350 5.868923 4.053487 3.283814 2.300809 5.067821 5.492786 4.809999 5.920585 3.674618 4.577577 3.956144 3.946255 1.097877 1.765853 0.000000 3.610500 4.329903 5.920274 7.223713 8.213405 8.044066 6.894745 5.686813 7.618152 8.986569 7.087280 4.820898 4.193013 2.269279 5.403280 5.719805 4.853076 6.351381 2.932585 3.962181 3.254665 2.737444 1.097418 1.759315 1.765153 0.000000 6.148903 5.743506 3.766445 2.522609 1.506293 2.526222 3.821120 4.316477 2.738040 2.710534 4.680525 5.069249 6.556580 7.661729 5.529175 5.611384 6.565265 5.061993 8.460808 8.149604 8.639378 9.481868 8.624035 8.800964 8.413205 9.634513 0.000000 6.395517 6.189675 4.029296 2.676136 2.158895 3.394232 4.577594 4.837733 2.480378 3.702704 5.513122 5.148866 7.091872 7.817507 5.337249 5.448427 6.349211 4.690193 8.515725 8.080694 8.779473 9.505821 8.934057 9.193225 8.790977 9.893107 1.091899 0.000000 6.594044 6.198471 4.259518 3.055706 2.152212 3.030127 4.290066 4.799025 3.188485 3.112503 5.101666 5.518892 6.992230 8.072672 6.134362 6.363643 7.113461 5.647019 9.032739 8.797364 9.265180 10.020952 8.924685 9.155142 8.584419 9.927381 1.094426 1.764854 0.000000 6.827910 6.272143 4.498634 3.377761 2.156241 2.693969 4.066716 4.818963 3.708884 2.479401 4.755862 5.868216 6.984654 8.389616 6.291818 6.218018 7.359652 5.883089 9.097652 8.779019 9.167303 10.151725 9.317390 9.388103 9.142922 10.355569 1.091712 1.768597 1.763842 0.000000 2.043723 2.917857 2.062419 2.893754 4.167727 4.668354 4.216724 2.968105 2.987371 5.739458 5.072313 1.022606 3.904283 2.821725 2.048752 2.930779 2.341238 2.401360 4.004621 3.978368 4.647741 4.771079 3.954420 4.606188 3.858700 4.736809 5.341559 5.395289 5.613112 6.250488 0.000000 2.282719 3.569466 4.091861 5.194010 6.426016 6.675607 5.857904 4.479714 5.316066 7.735895 6.445906 2.697068 4.131934 1.244675 3.020880 3.673991 2.379573 3.810046 2.379403 2.750703 3.300763 2.714165 2.376492 3.306590 2.714858 2.722601 7.700649 7.743349 8.027396 8.541752 2.438858 0.000000 1.6594578 0.3749809 0.3290891 1 -547.647956468 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.3741, EpsInf= 2.2383) 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 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.96D-14 1.01D-09 XBig12= 9.54D+01 4.21D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.96D-14 1.01D-09 XBig12= 8.62D+00 4.18D-01. 96 vectors produced by pass 2 Test12= 1.96D-14 1.01D-09 XBig12= 2.19D-01 6.69D-02. 96 vectors produced by pass 3 Test12= 1.96D-14 1.01D-09 XBig12= 2.16D-03 4.56D-03. 96 vectors produced by pass 4 Test12= 1.96D-14 1.01D-09 XBig12= 1.68D-05 4.09D-04. 96 vectors produced by pass 5 Test12= 1.96D-14 1.01D-09 XBig12= 1.14D-07 2.98D-05. 96 vectors produced by pass 6 Test12= 1.96D-14 1.01D-09 XBig12= 6.66D-10 1.72D-06. 38 vectors produced by pass 7 Test12= 1.96D-14 1.01D-09 XBig12= 3.43D-12 1.50D-07. 4 vectors produced by pass 8 Test12= 1.96D-14 1.01D-09 XBig12= 1.91D-14 1.08D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 714 with 99 vectors. Isotropic polarizability for W= 0.000000 195.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. alpha 47 48 49 50 51 52 53 54 55 56 O O O O O V V V V V -0.358471 -0.354526 -0.340461 -0.325497 -0.293282 0.018623 0.025576 0.034000 0.045002 0.048476 1.172729 1.344592 1.129516 0.985317 1.238968 1.221821 1.092772 0.265933 0.173008 0.167336 5.450970332954D+02 PT129671.800S Mon Jul 5 16:27:46 2021 -10.31835 -10.31216 -10.30818 -10.30620 -10.29217 -10.29192 -10.21149 -10.20731 -6.75149 -1.13882 -0.98941 -0.93007 -0.87673 -0.87067 -0.82250 -0.79672 -0.75716 -0.74047 -0.72247 -0.70246 -0.69465 -0.65520 -0.61986 -0.59508 -0.57537 -0.55559 -0.54321 -0.53446 -0.52458 -0.51453 -0.50789 -0.48732 -0.48322 -0.47732 -0.46342 -0.45499 -0.45331 -0.44409 -0.42540 -0.41862 -0.39378 -0.35847 -0.35453 -0.34046 -0.32550 -0.29328 0.01862 0.02558 0.03400 0.04500 0.04848 0.05408 0.06185 0.06526 0.07036 0.07183 0.08131 0.08202 0.08622 0.09421 0.09864 0.10422 0.10689 0.11027 0.11144 0.11874 0.12361 0.12688 0.13226 0.13821 0.14018 0.14275 0.15134 0.15556 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2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 16 H 1S 2S 3S 4S 5PX 5PY 5PZ 17 H 1S 2S 3S 4S 5PX 5PY 5PZ 18 H 1S 2S 3S 4S 5PX 5PY 5PZ 19 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 20 H 1S 2S 3S 4S 5PX 5PY 5PZ 21 H 1S 2S 3S 4S 5PX 5PY 5PZ 22 H 1S 2S 3S 4S 5PX 5PY 5PZ 23 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 24 H 1S 2S 3S 4S 5PX 5PY 5PZ 25 H 1S 2S 3S 4S 5PX 5PY 5PZ 26 H 1S 2S 3S 4S 5PX 5PY 5PZ 27 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 28 H 1S 2S 3S 4S 5PX 5PY 5PZ 29 H 1S 2S 3S 4S 5PX 5PY 5PZ 30 H 1S 2S 3S 4S 5PX 5PY 5PZ 31 H 1S 2S 3S 4S 5PX 5PY 5PZ 32 H 1S 2S 3S 4S 5PX 5PY 5PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|5 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|6 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|8 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|9 H 1S|2S|3S|4S|5PX|5PY|5PZ|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 H 1S|2S|3S|4S|5PX|5PY|5PZ|12 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|13 H 1S|2S|3S|4S|5PX|5PY|5PZ|14 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|15 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|16 H 1S|2S|3S|4S|5PX|5PY|5PZ|17 H 1S|2S|3S|4S|5PX|5PY|5PZ|18 H 1S|2S|3S|4S|5PX|5PY|5PZ|19 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|20 H 1S|2S|3S|4S|5PX|5PY|5PZ|21 H 1S|2S|3S|4S|5PX|5PY|5PZ|22 H 1S|2S|3S|4S|5PX|5PY|5PZ|23 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|24 H 1S|2S|3S|4S|5PX|5PY|5PZ|25 H 1S|2S|3S|4S|5PX|5PY|5PZ|26 H 1S|2S|3S|4S|5PX|5PY|5PZ|27 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|28 H 1S|2S|3S|4S|5PX|5PY|5PZ|29 H 1S|2S|3S|4S|5PX|5PY|5PZ|30 H 1S|2S|3S|4S|5PX|5PY|5PZ|31 H 1S|2S|3S|4S|5PX|5PY|5PZ|32 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10497 0.88414 0.25132 0.17774 0.16377 0.78938 0.54613 0.44271 0.40676 0.55875 0.18141 0.12849 0.33323 0.26345 0.18165 0.00817 -0.01025 0.00539 0.01414 0.00564 0.02694 0.01877 1.10435 0.88464 0.24236 0.22015 0.18131 0.74869 0.52629 0.51209 0.45854 0.46334 0.16940 0.20089 0.36968 -0.99347 0.14842 0.05591 0.02602 0.00417 0.00919 0.00575 0.01711 0.01907 1.10440 0.88461 0.20148 0.24093 0.19532 0.75452 0.48022 0.53072 0.48832 0.40772 0.09887 0.10310 0.38624 0.28036 0.23848 0.29538 -0.03814 0.00608 0.00908 0.01397 0.02370 0.03424 1.10437 0.88466 0.23334 0.23362 0.17536 0.75295 0.52613 0.52415 0.44684 0.44847 0.23200 0.17493 0.36578 0.26629 0.07326 0.17116 0.02959 0.00410 0.00614 0.01048 0.01793 0.01894 1.10445 0.88487 0.23427 0.22592 0.16921 0.75835 0.52949 0.52668 0.43497 0.40487 0.20139 0.21144 0.35445 -0.34149 -0.25190 -0.05950 -0.02224 0.00431 0.01060 0.01071 0.02321 0.02370 1.10443 0.88469 0.23119 0.23725 0.16840 0.75658 0.52319 0.53019 0.43230 0.45773 0.24698 0.15645 0.36167 0.29839 0.14888 -0.00654 0.02085 0.00387 0.00487 0.01022 0.01824 0.02041 1.10439 0.88471 0.23219 0.23604 0.17102 0.75380 0.52442 0.53186 0.43795 0.45372 0.21256 0.16316 0.36200 0.13950 0.00857 0.01398 0.04608 0.00387 0.00616 0.00871 0.01711 0.02212 1.10439 0.88467 0.24222 0.22887 0.16896 0.76158 0.53364 0.53054 0.44027 0.38323 0.17758 0.19662 0.34916 -0.38081 -0.17612 -0.09725 -0.05333 0.00473 0.01279 0.01266 0.01975 0.02844 0.27067 0.48891 0.04403 -0.02420 0.01133 0.00806 0.00606 0.27218 0.49087 0.03125 -0.03453 0.01271 0.00606 0.00576 0.27106 0.49310 0.02210 -0.03607 0.01156 0.00750 0.00586 1.09545 0.89586 0.26158 0.26302 0.25764 0.86508 0.60919 0.61564 0.60419 0.69194 0.39771 0.41161 0.41267 -0.33687 -0.07374 -0.08543 -0.06057 0.00670 0.00965 0.00666 0.00730 0.00861 0.26957 0.48827 0.03164 -0.07119 0.00747 0.01184 0.00631 1.13182 0.85533 0.15724 0.16404 0.17208 0.58311 0.36126 0.37250 0.39563 0.19662 0.15156 0.13686 0.12034 0.16755 0.01769 0.01616 -0.01575 0.02859 0.01645 0.02388 0.01034 0.03329 1.10439 0.88482 0.21788 0.23205 0.18593 0.74155 0.52166 0.54448 0.45934 0.52300 0.28494 0.34135 0.19592 0.10158 0.02489 0.01791 -0.02646 0.01453 0.01758 0.00485 0.00821 0.01101 0.27055 0.47143 -0.00332 -0.02175 0.00701 0.00492 0.00941 0.26966 0.44970 0.01891 0.00580 0.00987 0.00945 0.00352 0.27204 0.47571 0.04002 0.02443 0.00544 0.01276 0.00356 1.10434 0.88493 0.20712 0.20796 0.22263 0.73094 0.48840 0.48905 0.52549 0.51163 0.34729 0.35656 0.37681 0.06070 0.02158 -0.00269 -0.02925 0.00579 0.00612 0.00892 0.00250 0.01140 0.27207 0.49452 0.11711 0.01351 0.00582 0.00876 0.00950 0.27029 0.48983 0.08868 -0.01707 0.01001 0.00635 0.00694 0.27040 0.48714 0.09133 0.01025 0.00851 0.00881 0.00617 1.10433 0.88496 0.20701 0.21821 0.21366 0.72998 0.48947 0.51398 0.50352 0.51775 0.35130 0.37731 0.35572 0.08929 0.01129 0.00204 -0.02275 0.01264 0.00271 0.00378 0.00311 0.01233 0.27039 0.49249 0.09817 -0.00140 0.01009 0.00710 0.00627 0.27116 0.48951 0.09989 0.01018 0.00539 0.00656 0.01153 0.27039 0.48882 0.08940 0.01014 0.00861 0.00950 0.00548 1.10424 0.88503 0.22168 0.20580 0.21968 0.73179 0.52297 0.50563 0.52199 0.48785 0.34448 0.19821 0.35892 0.15024 0.02138 0.00594 0.02410 0.00926 0.00610 0.00927 0.01084 0.00873 0.27091 0.48383 0.05438 -0.00133 0.00911 0.00656 0.00714 0.26889 0.48129 0.02377 -0.00245 0.00516 0.00552 0.01212 0.27067 0.48080 0.05389 0.00552 0.01104 0.00540 0.00635 0.26396 0.37210 -0.05242 -0.05503 0.01285 0.00765 0.01628 0.25971 0.53962 0.31957 -0.01661 0.00570 0.00247 0.00262 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 C C C C C C C C H H H N H B C H H H C H H H C H H H C H H H H H -0.482705 0.626091 -0.739592 -0.700487 0.562241 -0.610233 -0.333927 0.627408 0.195144 0.215698 0.224884 0.136127 0.256091 -0.096598 -0.411403 0.261759 0.233077 0.166029 -0.538195 0.078708 0.144970 0.117388 -0.581628 0.116881 0.105796 0.117649 -0.554141 0.169405 0.205698 0.166334 0.434613 -0.113084 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 12 14 15 19 23 27 C C C C C C C C N B C C C C -0.482705 0.882182 -0.739592 -0.505343 0.562241 -0.394535 -0.109042 0.627408 0.570740 -0.209682 0.249462 -0.197128 -0.241302 -0.012703 0.00000 208.949 -35.396 242.360 15.708 -5.758 134.568 202.531 -11.766 204.195 8.671 -3.114 135.607 -5.9306 -3.1074 0.0004 0.0005 0.0006 21.3382 50.7801 61.2398 68.8098 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 50.5504 61.2312 68.6522 122.4292 137.9171 149.9487 193.7126 222.0025 228.0048 234.8680 259.7668 301.7822 320.5595 326.6692 377.0178 383.6898 427.8101 463.4776 523.8707 551.0109 587.7846 623.1661 661.1128 745.9709 751.4682 760.6215 772.4394 787.4386 810.1262 840.2688 846.6929 879.4771 902.8823 920.1154 942.1257 950.0670 974.9155 994.7269 1025.6787 1031.1735 1058.4755 1067.9109 1115.9051 1141.1065 1151.9339 1160.1844 1166.9358 1183.3471 1205.2805 1254.9510 1271.3009 1293.5801 1308.2438 1317.1876 1322.2554 1364.9830 1397.1401 1421.8916 1451.9653 1468.9479 1469.8703 1473.8219 1481.7169 1485.1772 1491.7305 1492.7617 1503.4845 1514.5932 1548.4617 1645.4246 1682.9541 1701.2647 2234.1726 2989.2705 2993.5002 3047.0881 3048.9837 3053.4866 3065.1935 3068.1175 3087.8174 3114.9312 3138.4893 3187.6125 3188.4209 3192.7373 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