Gaussian 16 GINC-IRENE3332 ZOUBRITL QHBbicyclo-H+ DZ ES64L-G16RevC.01 22-Mar-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) 184.94879999999995 1 1 AuxInfo=1/0/N:8,21,26,15,18,17,20,1,13,14,3,12,6,5,4/E:(2,3)(4,5,6,7)(9,10)/CRV:8.3,11.3,14.2/rA:34nC3HC3NN2NHCHHHBCCCHCCHCCHHHHCHHHHHHHH/rB:s1;s1;s1;s4;s3s5;s6;s4;s8;s8;s8;s3;s12;s12;s13;s13;s13;s14;s14;s14;s15s18;s15;s15;s17;s17;s17s20;s18;s18;s20;s20;s21;s21;s26;s26;/rC:1.9374,1.1078,1.055;1.215,.9587,1.8384;3.1455,.4975,.8012;1.7438,2.0142,.0674;2.7322,2.0363,-.7811;3.549,1.1222,-.3415;4.4009,.9603,-.8641;.5949,2.9001,-.1241;.8652,3.6347,-.8778;-.2558,2.3087,-.4588;.3716,3.3903,.8213;3.9884,-.688,1.5799;4.2241,-.7345,3.1304;4.6468,-1.9166,.8504;5.7542,-.6755,3.3701;3.7733,.1173,3.6481;3.5395,-2.0217,3.6574;6.1738,-1.8443,1.1078;4.5,-1.91,-.2365;3.9611,-3.1953,1.3978;6.5846,-1.702,2.5823;5.9634,-.7854,4.4413;6.094,.332,3.098;2.4547,-1.8821,3.5668;3.7409,-2.1326,4.73;3.9299,-3.3187,2.9301;6.6624,-2.7275,.6778;6.5644,-.9816,.5525;2.928,-3.2037,1.0265;4.4435,-4.0834,.9709;7.6392,-1.4095,2.6254;6.5329,-2.6746,3.0739;4.8991,-3.6663,3.2906;3.2177,-4.1044,3.2037; /ccc/products/gaussian-16-C.01/system/default/g16/g16 Output=QHBbicyclo-H+.log NProcShared=64 Mem=60GB Chk=QHBbicyclo-H+_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 QHBbicyclo-H+ 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 R34 R35 R36 1 1 1 3 3 4 4 5 6 8 8 8 12 12 13 13 13 14 14 14 15 15 15 17 17 17 18 18 18 20 20 20 21 21 26 26 2 3 4 6 12 5 8 6 7 9 10 11 13 14 15 16 17 18 19 20 21 22 23 24 25 26 21 27 28 26 29 30 31 32 33 34 1.076 1.3771 1.3545 1.3634 1.65 1.3028 1.4634 1.3023 1.0124 1.0866 1.0888 1.0881 1.569 1.5733 1.5499 1.094 1.5503 1.5502 1.0967 1.5507 1.5374 1.097 1.0975 1.0975 1.097 1.5374 1.5373 1.0971 1.0979 1.5376 1.0979 1.0971 1.0952 1.091 1.0909 1.0952 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 2 2 3 1 1 6 1 1 5 4 3 3 5 4 4 4 9 9 10 3 3 13 12 12 12 15 15 16 12 12 12 18 18 19 13 13 13 21 21 22 13 13 13 24 24 25 14 14 14 21 21 27 14 14 14 26 26 29 15 15 15 18 18 31 17 17 17 20 20 33 1 1 1 3 3 3 4 4 4 5 6 6 6 8 8 8 8 8 8 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 17 17 17 17 17 17 18 18 18 18 18 18 20 20 20 20 20 20 21 21 21 21 21 21 26 26 26 26 26 26 3 4 4 6 12 12 5 8 8 6 5 7 7 9 10 11 10 11 11 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 21 27 28 27 28 28 26 29 30 29 30 30 18 31 32 31 32 32 20 33 34 33 34 34 131.4404 121.8441 106.71 102.1884 132.8106 125.0 112.1985 127.7914 120.0073 104.1306 114.7608 127.4715 117.7639 107.7435 108.9518 108.6671 110.3904 110.4342 110.5783 124.3626 123.7823 111.8542 107.458 112.4975 107.1053 107.7023 114.5196 107.6782 107.3839 113.502 107.1654 107.2248 114.5461 107.1965 115.3771 109.5993 107.5872 109.3008 108.5854 105.9612 107.6247 109.5877 115.3109 105.9661 108.6193 109.3087 115.2672 109.6341 107.6461 109.3572 108.5052 106.0126 115.2759 107.6454 109.6133 108.5006 109.3675 106.0196 114.1367 108.7563 109.8017 108.6473 109.6935 105.4299 114.1327 109.7572 108.7753 109.6926 108.6495 105.4619 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 2 2 4 4 2 2 3 3 1 1 12 12 1 1 6 6 1 8 1 1 1 5 5 5 4 4 3 3 3 14 14 14 3 3 3 13 13 13 12 12 12 16 16 16 17 17 17 12 12 12 15 15 15 16 16 16 12 12 12 19 19 19 20 20 20 12 12 12 18 18 18 19 19 19 13 13 13 22 22 22 23 23 23 13 13 13 24 24 24 25 25 25 14 14 14 27 27 27 28 28 28 14 14 14 29 29 29 30 30 30 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 3 3 3 3 4 4 4 4 6 6 6 6 12 12 12 12 5 5 8 8 8 8 8 8 6 6 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 26 26 26 26 26 26 26 26 26 21 21 21 21 21 21 21 21 21 26 26 26 26 26 26 26 26 26 6 12 6 12 5 8 5 8 5 7 5 7 13 14 13 14 6 6 9 10 11 9 10 11 3 7 15 16 17 15 16 17 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 21 27 28 21 27 28 21 27 28 26 29 30 26 29 30 26 29 30 18 31 32 18 31 32 18 31 32 20 33 34 20 33 34 20 33 34 15 31 32 15 31 32 15 31 32 17 33 34 17 33 34 17 33 34 179.0489 -0.5895 -0.096 -179.7343 -179.8265 -0.448 -0.5812 178.7974 0.7644 -179.9596 -179.5594 -0.2835 -45.9782 133.6447 134.4533 -45.9238 1.0114 -178.4215 167.8814 -72.3393 48.2099 -12.7831 106.9962 -132.4545 -1.112 179.5374 -118.9088 -0.5325 117.5896 61.4289 179.8052 -62.0727 118.7841 0.4571 -117.6905 -61.5513 -179.8783 61.9741 -51.7152 -175.5793 69.6444 -173.144 62.9919 -51.7844 67.1234 -56.7407 -171.517 -69.2354 175.9684 52.1523 171.7275 56.9313 -66.8848 51.9815 -62.8147 173.3692 51.8816 175.7672 -69.3461 174.195 -61.9195 52.9672 -66.9973 56.8882 171.7749 -51.8339 69.3933 -175.7229 67.168 -171.6048 -56.7211 -174.0083 -52.7812 62.1026 44.2193 165.6982 -79.4101 168.24 -70.2811 44.6107 -76.5997 44.8792 159.771 -44.426 79.1646 -165.919 76.4225 -159.9869 -45.0705 -168.3887 -44.7981 70.1183 -44.3353 -165.8744 79.3524 -168.3665 70.0944 -44.6788 76.4258 -45.1133 -159.8866 44.2748 -79.3507 165.8372 -76.4879 159.8866 45.0746 168.2931 44.6676 -70.1445 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|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 25 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00057 0.00267 0.00408 0.00451 0.00665 0.00746 0.00904 0.01287 0.01751 0.01909 0.02007 0.02258 0.02335 0.02574 0.02661 0.03563 0.03858 0.03958 0.04312 0.04391 0.04467 0.04568 0.04659 0.04705 0.04822 0.05052 0.05111 0.05223 0.05320 0.05646 0.07348 0.07374 0.07572 0.07962 0.08176 0.08253 0.08604 0.08614 0.08679 0.08746 0.08779 0.08915 0.09433 0.10017 0.12390 0.12469 0.14800 0.15505 0.15923 0.16079 0.16290 0.16389 0.16623 0.19331 0.20432 0.20748 0.23791 0.24364 0.24890 0.25048 0.25215 0.25397 0.25682 0.26297 0.26751 0.27300 0.28099 0.28379 0.28587 0.29207 0.29934 0.33912 0.33924 0.33977 0.33995 0.34004 0.34014 0.34032 0.34076 0.34188 0.34222 0.34251 0.34518 0.34867 0.35056 0.35241 0.35964 0.36279 0.36871 0.38042 0.45499 0.46111 0.47416 0.53097 0.57600 0.62722 -2.87427287e-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 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 2.03783 2.60509 2.55969 2.58034 2.96933 2.47685 2.76543 2.46052 1.91657 2.05498 2.05867 2.05856 2.94600 2.95033 2.93340 2.07259 2.94661 2.93377 2.07584 2.94809 2.90529 2.07177 2.07530 2.07571 2.07154 2.90600 2.90558 2.07163 2.07472 2.90608 2.07598 2.07138 2.06931 2.06208 2.06166 2.06938 2.28830 2.13393 1.86095 1.78714 2.30935 2.18669 1.95824 2.23612 2.08883 1.81592 2.00252 2.22041 2.06025 1.87934 1.90100 1.89921 1.92641 1.92709 1.92969 2.13779 2.15759 1.98580 1.89054 1.99463 1.83352 1.87814 1.99957 1.87093 1.89028 2.00975 1.83022 1.87186 2.00096 1.86508 2.01225 1.90500 1.88010 1.91056 1.89820 1.85075 1.88367 1.89980 2.01089 1.85080 1.89781 1.91402 2.01336 1.90477 1.87917 1.91066 1.89744 1.85142 2.01048 1.88473 1.89917 1.89717 1.91439 1.85111 1.99505 1.89515 1.91690 1.89344 1.91653 1.84005 1.99242 1.91823 1.89478 1.91705 1.89323 1.84173 -3.13765 0.00059 0.00055 3.13879 3.13705 -0.00455 -0.00152 3.14007 0.00058 3.13770 -3.13798 -0.00086 0.02677 3.09613 -3.11883 -0.04947 0.00181 -3.13978 3.09742 -1.09653 1.00836 -0.04418 2.04506 -2.13324 -0.00147 -3.13903 -2.18952 -0.09627 1.94938 1.01779 3.11104 -1.12649 2.19262 0.09779 -1.94665 -1.01555 -3.11038 1.12836 -0.87529 -3.03357 1.24754 -3.04000 1.08490 -0.91717 1.16471 -0.99358 -2.99565 -1.21554 3.06630 0.90856 2.99524 0.99389 -1.16384 0.91272 -1.08863 3.03682 0.87095 3.03001 -1.25093 3.05001 -1.07412 0.92813 -1.16557 0.99349 2.99573 -0.91363 1.21018 -3.07106 1.15702 -3.00236 -1.00042 -3.05474 -0.93094 1.07101 0.77751 2.89391 -1.38548 2.93287 -1.23392 0.76987 -1.33552 0.78088 2.78467 -0.78486 1.37791 -2.89897 1.33159 -2.78882 -0.78251 -2.93507 -0.77229 1.23401 -0.77588 -2.89322 1.38732 -2.93183 1.23401 -0.76864 1.33613 -0.78121 -2.78386 0.78854 -1.37487 2.90351 -1.32852 2.79125 0.78644 2.93791 0.77450 -1.23031 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 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-0.00004 -0.00005 -0.00009 -0.00008 -0.00008 -0.00007 -0.00005 -0.00006 -0.00004 -0.00004 -0.00004 -0.00004 -0.00004 -0.00004 -0.00003 -0.00003 -0.00003 -0.00001 -0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00002 0.00000 0.00001 0.00002 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00008 0.00008 0.00008 0.00007 0.00006 0.00007 0.00007 0.00007 0.00007 0.00004 0.00004 0.00004 0.00003 0.00004 0.00003 0.00004 0.00004 0.00004 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00002 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00002 -0.00001 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 0.00002 -0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00003 0.00003 -0.00000 -0.00004 -0.00000 -0.00001 0.00001 -0.00009 0.00001 0.00006 -0.00001 0.00002 -0.00000 -0.00007 -0.00002 0.00007 -0.00001 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00000 -0.00002 -0.00004 -0.00001 0.00009 0.00003 0.00013 0.00001 0.00006 0.00002 0.00007 -0.00003 -0.00006 -0.00005 -0.00008 -0.00003 -0.00011 0.00057 0.00060 0.00056 0.00067 0.00070 0.00066 0.00001 -0.00003 0.00014 0.00007 0.00012 0.00016 0.00010 0.00014 -0.00011 -0.00004 -0.00010 -0.00013 -0.00006 -0.00012 -0.00007 -0.00008 -0.00008 -0.00002 -0.00004 -0.00004 -0.00003 -0.00004 -0.00004 -0.00006 -0.00005 -0.00006 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00007 -0.00006 -0.00006 -0.00004 -0.00003 -0.00004 0.00002 0.00002 0.00002 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00002 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00003 -0.00002 0.00004 0.00005 0.00005 0.00004 0.00004 0.00004 0.00005 0.00005 0.00005 0.00001 0.00002 0.00002 0.00002 0.00003 0.00003 0.00002 0.00003 0.00002 2.03783 2.60509 2.55969 2.58034 2.96933 2.47685 2.76544 2.46053 1.91657 2.05497 2.05867 2.05858 2.94601 2.95031 2.93341 2.07259 2.94662 2.93379 2.07583 2.94809 2.90528 2.07177 2.07530 2.07572 2.07154 2.90600 2.90559 2.07163 2.07472 2.90606 2.07597 2.07138 2.06931 2.06207 2.06166 2.06938 2.28832 2.13391 1.86095 1.78714 2.30934 2.18670 1.95825 2.23610 2.08884 1.81591 2.00253 2.22041 2.06024 1.87934 1.90098 1.89924 1.92643 1.92709 1.92966 2.13779 2.15758 1.98581 1.89046 1.99465 1.83358 1.87813 1.99959 1.87093 1.89021 2.00973 1.83029 1.87185 2.00097 1.86510 2.01225 1.90501 1.88010 1.91056 1.89819 1.85075 1.88366 1.89981 2.01090 1.85080 1.89782 1.91401 2.01337 1.90477 1.87917 1.91067 1.89743 1.85142 2.01048 1.88472 1.89918 1.89718 1.91439 1.85111 1.99506 1.89515 1.91690 1.89344 1.91654 1.84005 1.99241 1.91823 1.89478 1.91703 1.89325 1.84173 -3.13763 0.00060 0.00052 3.13875 3.13704 -0.00446 -0.00149 3.14020 0.00059 3.13775 -3.13796 -0.00079 0.02674 3.09607 -3.11888 -0.04955 0.00178 -3.13989 3.09799 -1.09593 1.00892 -0.04350 2.04576 -2.13258 -0.00146 -3.13906 -2.18938 -0.09620 1.94950 1.01795 3.11114 -1.12635 2.19251 0.09775 -1.94675 -1.01569 -3.11044 1.12824 -0.87535 -3.03365 1.24746 -3.04002 1.08486 -0.91721 1.16468 -0.99362 -2.99569 -1.21560 3.06624 0.90851 2.99523 0.99389 -1.16385 0.91271 -1.08863 3.03681 0.87095 3.03001 -1.25093 3.04995 -1.07417 0.92807 -1.16561 0.99345 2.99569 -0.91361 1.21020 -3.07105 1.15701 -3.00238 -1.00043 -3.05475 -0.93094 1.07100 0.77751 2.89390 -1.38550 2.93288 -1.23391 0.76988 -1.33552 0.78088 2.78466 -0.78486 1.37790 -2.89898 1.33159 -2.78884 -0.78253 -2.93508 -0.77232 1.23399 -0.77583 -2.89317 1.38736 -2.93179 1.23406 -0.76859 1.33617 -0.78116 -2.78382 0.78856 -1.37484 2.90353 -1.32850 2.79128 0.78647 2.93793 0.77453 -1.23028 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000002 0.000975 0.000188 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.448739e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 1 3 3 4 4 5 6 8 8 8 12 12 13 13 13 14 14 14 15 15 15 17 17 17 18 18 18 20 20 20 21 21 26 26 2 3 4 6 12 5 8 6 7 9 10 11 13 14 15 16 17 18 19 20 21 22 23 24 25 26 21 27 28 26 29 30 31 32 33 34 1.0784 1.3786 1.3545 1.3655 1.5713 1.3107 1.4634 1.3021 1.0142 1.0874 1.0894 1.0893 1.559 1.5612 1.5523 1.0968 1.5593 1.5525 1.0985 1.5601 1.5374 1.0963 1.0982 1.0984 1.0962 1.5378 1.5376 1.0963 1.0979 1.5378 1.0986 1.0961 1.095 1.0912 1.091 1.0951 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 2 2 3 1 1 6 1 1 5 4 3 3 5 4 4 4 9 9 10 3 3 13 12 12 12 15 15 16 12 12 12 18 18 19 13 13 13 21 21 22 13 13 13 24 24 25 14 14 14 21 21 27 14 14 14 26 26 29 15 15 15 18 18 31 17 17 17 20 20 33 1 1 1 3 3 3 4 4 4 5 6 6 6 8 8 8 8 8 8 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 17 17 17 17 17 17 18 18 18 18 18 18 20 20 20 20 20 20 21 21 21 21 21 21 26 26 26 26 26 26 3 4 4 6 12 12 5 8 8 6 5 7 7 9 10 11 10 11 11 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 21 27 28 27 28 28 26 29 30 29 30 30 18 31 32 31 32 32 20 33 34 33 34 34 131.11 122.265 106.6247 102.3956 132.3161 125.288 112.1987 128.1203 119.681 104.0447 114.7361 127.2199 118.0436 107.6781 108.9193 108.8168 110.3749 110.4143 110.5633 122.4864 123.621 113.7779 108.3202 114.284 105.0529 107.6096 114.5669 107.1964 108.305 115.1502 104.864 107.2498 114.6468 106.861 115.2935 109.1487 107.722 109.4668 108.7588 106.0402 107.9266 108.8505 115.2154 106.0431 108.7366 109.6651 115.357 109.1355 107.6687 109.473 108.7152 106.0784 115.1922 107.987 108.8145 108.7001 109.6865 106.0611 114.3082 108.5839 109.8304 108.4864 109.8093 105.4273 114.157 109.9067 108.563 109.8386 108.4744 105.5235 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 2 2 4 4 2 2 3 3 1 1 12 12 1 1 6 6 1 8 1 1 1 5 5 5 4 4 3 3 3 14 14 14 3 3 3 13 13 13 12 12 12 16 16 16 17 17 17 12 12 12 15 15 15 16 16 16 12 12 12 19 19 19 20 20 20 12 12 12 18 18 18 19 19 19 13 13 13 22 22 22 23 23 23 13 13 13 24 24 24 25 25 25 14 14 14 27 27 27 28 28 28 14 14 14 29 29 29 30 30 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 3 3 3 3 4 4 4 4 6 6 6 6 12 12 12 12 5 5 8 8 8 8 8 8 6 6 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 26 26 26 26 26 26 26 26 26 21 21 21 21 21 21 21 21 21 26 26 26 26 26 26 26 26 6 12 6 12 5 8 5 8 5 7 5 7 13 14 13 14 6 6 9 10 11 9 10 11 3 7 15 16 17 15 16 17 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 21 27 28 21 27 28 21 27 28 26 29 30 26 29 30 26 29 30 18 31 32 18 31 32 18 31 32 20 33 34 20 33 34 20 33 34 15 31 32 15 31 32 15 31 32 17 33 34 17 33 34 17 33 -179.7742 0.0341 0.0313 179.8396 179.7395 -0.2607 -0.0872 179.9126 0.0333 179.7768 -179.793 -0.0495 1.5338 177.3949 -178.6956 -2.8345 0.1038 -179.896 177.469 -62.8264 57.7749 -2.5313 117.1733 -122.2254 -0.0844 -179.853 -125.4505 -5.5161 111.6912 58.3152 178.2496 -64.5431 125.6276 5.6028 -111.535 -58.187 -178.2117 64.6505 -50.1502 -173.811 71.4787 -174.1792 62.1601 -52.5502 66.7328 -56.928 -171.6383 -69.6454 175.6859 52.0567 171.6146 56.9458 -66.6833 52.2948 -62.374 173.9969 49.9017 173.6066 -71.6732 174.7528 -61.5423 53.178 -66.7822 56.9227 171.643 -52.3469 69.3379 -175.959 66.2925 -172.0227 -57.3196 -175.0235 -53.3387 61.3644 44.5481 165.8089 -79.3824 168.041 -70.6983 44.1104 -76.5199 44.7409 159.5496 -44.9691 78.9486 -166.0986 76.2947 -159.7876 -44.8347 -168.1668 -44.2492 70.7037 -44.4545 -165.7691 79.4873 -167.9816 70.7038 -44.0397 76.5545 -44.7601 -159.5036 45.1802 -78.7741 166.3588 -76.1187 159.927 45.0599 168.3301 44.3758 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 7 No pseudopotential on this center. 5 7 No pseudopotential on this center. 6 7 No pseudopotential on this center. 7 1 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 5 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 6 No pseudopotential on this center. 18 6 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 6 No pseudopotential on this center. 21 6 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 1 No pseudopotential on this center. 24 1 No pseudopotential on this center. 25 1 No pseudopotential on this center. 26 6 No pseudopotential on this center. 27 1 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. 33 1 No pseudopotential on this center. 34 1 No pseudopotential on this center. 34 34 34 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 0 0 184.94879999999995 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3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 22 H 1S 2S 3PX 3PY 3PZ 23 H 1S 2S 3PX 3PY 3PZ 24 H 1S 2S 3PX 3PY 3PZ 25 H 1S 2S 3PX 3PY 3PZ 26 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 27 H 1S 2S 3PX 3PY 3PZ 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 33 H 1S 2S 3PX 3PY 3PZ 34 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|2 H 1S|2S|3PX|3PY|3PZ|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|4 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|5 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|6 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|7 H 1S|2S|3PX|3PY|3PZ|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 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|13 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|14 C 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 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|18 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|19 H 1S|2S|3PX|3PY|3PZ|20 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|21 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|22 H 1S|2S|3PX|3PY|3PZ|23 H 1S|2S|3PX|3PY|3PZ|24 H 1S|2S|3PX|3PY|3PZ|25 H 1S|2S|3PX|3PY|3PZ|26 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|27 H 1S|2S|3PX|3PY|3PZ|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|33 H 1S|2S|3PX|3PY|3PZ|34 H 1S|2S|3PX|3PY|3PZ 1.99614 0.69603 0.64745 0.67905 0.73667 0.42055 0.27819 0.24738 0.18420 0.01085 0.01184 0.01398 0.00730 0.00458 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0.68990 0.70535 0.69787 0.59012 0.28099 0.30737 0.28876 0.01118 0.00463 0.00386 0.00623 0.00827 1.99685 0.64792 0.66845 0.70183 0.70633 0.58944 0.23594 0.31220 0.33959 0.01178 0.00597 0.00302 0.01040 0.00690 0.53174 0.35205 0.00321 0.00457 0.00403 1.99688 0.64789 0.69925 0.66691 0.70704 0.59451 0.31346 0.23505 0.34681 0.01160 0.00226 0.00694 0.01097 0.00630 1.99684 0.64811 0.67002 0.71308 0.69337 0.58856 0.26423 0.35390 0.26821 0.00847 0.00721 0.00761 0.00624 0.00853 0.53300 0.36398 0.00236 0.00269 0.00674 1.99688 0.64804 0.70499 0.67380 0.69389 0.59396 0.32822 0.29510 0.27103 0.00844 0.00807 0.00680 0.00797 0.00675 1.99685 0.64703 0.70364 0.70758 0.68163 0.58072 0.31257 0.31697 0.24526 0.00963 0.00510 0.00804 0.00949 0.00479 0.52798 0.32781 0.00211 0.00232 0.00675 0.53029 0.33900 0.00256 0.00618 0.00241 0.53033 0.33987 0.00659 0.00213 0.00241 0.52707 0.32328 0.00229 0.00214 0.00678 1.99686 0.64720 0.71682 0.69533 0.68099 0.57880 0.34562 0.28245 0.24398 0.00961 0.00673 0.00636 0.00509 0.00917 0.52794 0.32685 0.00340 0.00504 0.00274 0.53044 0.33878 0.00292 0.00520 0.00303 0.53039 0.34035 0.00585 0.00223 0.00305 0.52699 0.32200 0.00354 0.00490 0.00276 0.52920 0.32492 0.00623 0.00271 0.00228 0.53146 0.32823 0.00253 0.00618 0.00292 0.53098 0.32575 0.00597 0.00275 0.00293 0.52892 0.32378 0.00413 0.00483 0.00226 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 C H C N N N H C H H H B C C C H C C H C C H H H H C H H H H H H H H 0.065782 0.246776 0.173945 -0.238431 0.045161 -0.336593 0.380763 -0.252113 0.217096 0.213728 0.212107 0.398167 -0.226849 -0.232334 -0.236637 0.104400 -0.245864 -0.234382 0.091217 -0.243966 -0.229305 0.133021 0.119571 0.118668 0.138454 -0.225029 0.134028 0.119632 0.118127 0.139809 0.134666 0.128677 0.131627 0.136082 1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 51 52 53 54 55 56 57 58 59 60 O O O O O V V V V V -0.456872 -0.448565 -0.411564 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AuxInfo=1/0/N:8,21,26,15,18,17,20,1,13,14,3,12,6,5,4/E:(2,3)(4,5,6,7)(9,10)/CRV:8.3,11.3,14.2/rA:34nC3HC3NN2NHCHHHBCCCHCCHCCHHHHCHHHHHHHH/rB:s1;s1;s1;s4;s3s5;s6;s4;s8;s8;s8;s3;s12;s12;s13;s13;s13;s14;s14;s14;s15s18;s15;s15;s17;s17;s17s20;s18;s18;s20;s20;s21;s21;s26;s26;/rC:2.2724,1.3531,1.2165;2.0421,1.6929,2.2137;3.0969,.3419,.7713;1.7346,1.9282,.1143;2.1529,1.3644,-.9925;2.9582,.4262,-.5845;3.4109,-.1514,-1.2845;.7924,3.0459,.0471;.6153,3.2657,-1.0031;-.1367,2.7546,.5356;1.2335,3.9077,.5466;4.0061,-.6922,1.5282;4.0929,-.7496,3.0837;4.8273,-1.8092,.8103;5.5853,-.631,3.4938;3.5435,.0496,3.5959;3.4176,-2.0988,3.4775;6.3113,-1.6809,1.2478;4.8068,-1.7713,-.2874;4.1385,-3.1446,1.2298;6.5448,-1.5856,2.7645;5.6738,-.7806,4.5763;5.9032,.4028,3.3034;2.3414,-2.0094,3.277;3.5134,-2.24,4.5603;3.9553,-3.339,2.7443;6.8797,-2.5263,.8429;6.7227,-.7816,.7708;3.1521,-3.1836,.7478;4.7113,-3.9829,.8166;7.5718,-1.2472,2.9372;6.4879,-2.5798,3.2106;4.8974,-3.6568,3.1934;3.259,-4.1687,2.9059; Gaussian 16 GINC-IRENE3332 ZOUBRITL QHBbicyclo-H+ DZ ES64L-G16RevC.01 RwB97XD GenECP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/GenECPFreq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.94879999999995 AuxInfo=1/0/N:8,21,26,15,18,17,20,1,13,14,3,12,6,5,4/E:(2,3)(4,5,6,7)(9,10)/CRV:8.3,11.3,14.2/rA:34nC3HC3NN2NHCHHHBCCCHCCHCCHHHHCHHHHHHHH/rB:s1;s1;s1;s4;s3s5;s6;s4;s8;s8;s8;s3;s12;s12;s13;s13;s13;s14;s14;s14;s15s18;s15;s15;s17;s17;s17s20;s18;s18;s20;s20;s21;s21;s26;s26;/rC:2.2724,1.3531,1.2165;2.0421,1.6929,2.2137;3.0969,.3419,.7713;1.7346,1.9282,.1143;2.1529,1.3644,-.9925;2.9582,.4262,-.5845;3.4109,-.1514,-1.2845;.7924,3.0459,.0471;.6153,3.2657,-1.0031;-.1367,2.7546,.5356;1.2335,3.9077,.5466;4.0061,-.6922,1.5282;4.0929,-.7496,3.0837;4.8273,-1.8092,.8103;5.5853,-.631,3.4938;3.5435,.0496,3.5959;3.4176,-2.0988,3.4775;6.3113,-1.6809,1.2478;4.8068,-1.7713,-.2874;4.1385,-3.1446,1.2298;6.5448,-1.5856,2.7645;5.6738,-.7806,4.5763;5.9032,.4028,3.3034;2.3414,-2.0094,3.277;3.5134,-2.24,4.5603;3.9553,-3.339,2.7443;6.8797,-2.5263,.8429;6.7227,-.7816,.7708;3.1521,-3.1836,.7478;4.7113,-3.9829,.8166;7.5718,-1.2472,2.9372;6.4879,-2.5798,3.2106;4.8974,-3.6568,3.1934;3.259,-4.1687,2.9059; QHBbicyclo-H+ DZ Redundant internal coordinates found in file. (old form). Charge = 1 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 1 3 3 4 4 5 6 8 8 8 12 12 13 13 13 14 14 14 15 15 15 17 17 17 18 18 18 20 20 20 21 21 26 26 2 3 4 6 12 5 8 6 7 9 10 11 13 14 15 16 17 18 19 20 21 22 23 24 25 26 21 27 28 26 29 30 31 32 33 34 1.0784 1.3786 1.3545 1.3655 1.5713 1.3107 1.4634 1.3021 1.0142 1.0874 1.0894 1.0893 1.559 1.5612 1.5523 1.0968 1.5593 1.5525 1.0985 1.5601 1.5374 1.0963 1.0982 1.0984 1.0962 1.5378 1.5376 1.0963 1.0979 1.5378 1.0986 1.0961 1.095 1.0912 1.091 1.0951 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 2 2 3 1 1 6 1 1 5 4 3 3 5 4 4 4 9 9 10 3 3 13 12 12 12 15 15 16 12 12 12 18 18 19 13 13 13 21 21 22 13 13 13 24 24 25 14 14 14 21 21 27 14 14 14 26 26 29 15 15 15 18 18 31 17 17 17 20 20 33 1 1 1 3 3 3 4 4 4 5 6 6 6 8 8 8 8 8 8 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 17 17 17 17 17 17 18 18 18 18 18 18 20 20 20 20 20 20 21 21 21 21 21 21 26 26 26 26 26 26 3 4 4 6 12 12 5 8 8 6 5 7 7 9 10 11 10 11 11 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 21 27 28 27 28 28 26 29 30 29 30 30 18 31 32 31 32 32 20 33 34 33 34 34 131.11 122.265 106.6247 102.3956 132.3161 125.288 112.1987 128.1203 119.681 104.0447 114.7361 127.2199 118.0436 107.6781 108.9193 108.8168 110.3749 110.4143 110.5633 122.4864 123.621 113.7779 108.3202 114.284 105.0529 107.6096 114.5669 107.1964 108.305 115.1502 104.864 107.2498 114.6468 106.861 115.2935 109.1487 107.722 109.4668 108.7588 106.0402 107.9266 108.8505 115.2154 106.0431 108.7366 109.6651 115.357 109.1355 107.6687 109.473 108.7152 106.0784 115.1922 107.987 108.8145 108.7001 109.6865 106.0611 114.3082 108.5839 109.8304 108.4864 109.8093 105.4273 114.157 109.9067 108.563 109.8386 108.4744 105.5235 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 2 2 4 4 2 2 3 3 1 1 12 12 1 1 6 6 1 8 1 1 1 5 5 5 4 4 3 3 3 14 14 14 3 3 3 13 13 13 12 12 12 16 16 16 17 17 17 12 12 12 15 15 15 16 16 16 12 12 12 19 19 19 20 20 20 12 12 12 18 18 18 19 19 19 13 13 13 22 22 22 23 23 23 13 13 13 24 24 24 25 25 25 14 14 14 27 27 27 28 28 28 14 14 14 29 29 29 30 30 30 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 3 3 3 3 4 4 4 4 6 6 6 6 12 12 12 12 5 5 8 8 8 8 8 8 6 6 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 26 26 26 26 26 26 26 26 26 21 21 21 21 21 21 21 21 21 26 26 26 26 26 26 26 26 26 6 12 6 12 5 8 5 8 5 7 5 7 13 14 13 14 6 6 9 10 11 9 10 11 3 7 15 16 17 15 16 17 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 21 27 28 21 27 28 21 27 28 26 29 30 26 29 30 26 29 30 18 31 32 18 31 32 18 31 32 20 33 34 20 33 34 20 33 34 15 31 32 15 31 32 15 31 32 17 33 34 17 33 34 17 33 34 -179.7742 0.0341 0.0313 179.8396 179.7395 -0.2607 -0.0872 179.9126 0.0333 179.7768 -179.793 -0.0495 1.5338 177.3949 -178.6956 -2.8345 0.1038 -179.896 177.469 -62.8264 57.7749 -2.5313 117.1733 -122.2254 -0.0844 -179.853 -125.4505 -5.5161 111.6912 58.3152 178.2496 -64.5431 125.6276 5.6028 -111.535 -58.187 -178.2117 64.6505 -50.1502 -173.811 71.4787 -174.1792 62.1601 -52.5502 66.7328 -56.928 -171.6383 -69.6454 175.6859 52.0567 171.6146 56.9458 -66.6833 52.2948 -62.374 173.9969 49.9017 173.6066 -71.6732 174.7528 -61.5423 53.178 -66.7822 56.9227 171.643 -52.3469 69.3379 -175.959 66.2925 -172.0227 -57.3196 -175.0235 -53.3387 61.3644 44.5481 165.8089 -79.3824 168.041 -70.6983 44.1104 -76.5199 44.7409 159.5496 -44.9691 78.9486 -166.0986 76.2947 -159.7876 -44.8347 -168.1668 -44.2492 70.7037 -44.4545 -165.7691 79.4873 -167.9816 70.7038 -44.0397 76.5545 -44.7601 -159.5036 45.1802 -78.7741 166.3588 -76.1187 159.927 45.0599 168.3301 44.3758 -70.4913 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00052 0.00162 0.00247 0.00293 0.00576 0.00699 0.00735 0.01063 0.01251 0.01644 0.01804 0.02067 0.02085 0.02279 0.02744 0.03004 0.03265 0.03725 0.03754 0.03876 0.03881 0.03944 0.04149 0.04266 0.04606 0.04629 0.04712 0.05134 0.05475 0.05788 0.06070 0.06072 0.06091 0.06195 0.06591 0.07196 0.07385 0.07652 0.07683 0.07812 0.08177 0.08880 0.09319 0.09382 0.10359 0.10610 0.10901 0.11889 0.13490 0.13800 0.13910 0.14616 0.15735 0.16994 0.18665 0.19420 0.19812 0.20318 0.22220 0.22545 0.22975 0.24376 0.24565 0.25099 0.26295 0.26543 0.26943 0.27756 0.27844 0.28102 0.30338 0.32823 0.33143 0.33194 0.33218 0.33361 0.33480 0.33925 0.33948 0.33985 0.34010 0.34074 0.34354 0.34673 0.34993 0.35746 0.36158 0.36527 0.36539 0.38908 0.40401 0.43092 0.47350 0.50362 0.50986 0.61085 Angle between quadratic step and forces= 79.61 degrees. 1 2 0.00025608 0.00000005 0.00000004 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 2.03783 2.60509 2.55969 2.58034 2.96933 2.47685 2.76543 2.46052 1.91657 2.05498 2.05867 2.05856 2.94600 2.95033 2.93340 2.07259 2.94661 2.93377 2.07584 2.94809 2.90529 2.07177 2.07530 2.07571 2.07154 2.90600 2.90558 2.07163 2.07472 2.90608 2.07598 2.07138 2.06931 2.06208 2.06166 2.06938 2.28830 2.13393 1.86095 1.78714 2.30935 2.18669 1.95824 2.23612 2.08883 1.81592 2.00252 2.22041 2.06025 1.87934 1.90100 1.89921 1.92641 1.92709 1.92969 2.13779 2.15759 1.98580 1.89054 1.99463 1.83352 1.87814 1.99957 1.87093 1.89028 2.00975 1.83022 1.87186 2.00096 1.86508 2.01225 1.90500 1.88010 1.91056 1.89820 1.85075 1.88367 1.89980 2.01089 1.85080 1.89781 1.91402 2.01336 1.90477 1.87917 1.91066 1.89744 1.85142 2.01048 1.88473 1.89917 1.89717 1.91439 1.85111 1.99505 1.89515 1.91690 1.89344 1.91653 1.84005 1.99242 1.91823 1.89478 1.91705 1.89323 1.84173 -3.13765 0.00059 0.00055 3.13879 3.13705 -0.00455 -0.00152 3.14007 0.00058 3.13770 -3.13798 -0.00086 0.02677 3.09613 -3.11883 -0.04947 0.00181 -3.13978 3.09742 -1.09653 1.00836 -0.04418 2.04506 -2.13324 -0.00147 -3.13903 -2.18952 -0.09627 1.94938 1.01779 3.11104 -1.12649 2.19262 0.09779 -1.94665 -1.01555 -3.11038 1.12836 -0.87529 -3.03357 1.24754 -3.04000 1.08490 -0.91717 1.16471 -0.99358 -2.99565 -1.21554 3.06630 0.90856 2.99524 0.99389 -1.16384 0.91272 -1.08863 3.03682 0.87095 3.03001 -1.25093 3.05001 -1.07412 0.92813 -1.16557 0.99349 2.99573 -0.91363 1.21018 -3.07106 1.15702 -3.00236 -1.00042 -3.05474 -0.93094 1.07101 0.77751 2.89391 -1.38548 2.93287 -1.23392 0.76987 -1.33552 0.78088 2.78467 -0.78486 1.37791 -2.89897 1.33159 -2.78882 -0.78251 -2.93507 -0.77229 1.23401 -0.77588 -2.89322 1.38732 -2.93183 1.23401 -0.76864 1.33613 -0.78121 -2.78386 0.78854 -1.37487 2.90351 -1.32852 2.79125 0.78644 2.93791 0.77450 -1.23031 -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 0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 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-0.00024 -0.00024 -0.00026 -0.00014 -0.00013 -0.00016 -0.00013 -0.00012 -0.00015 -0.00022 -0.00019 -0.00020 -0.00023 -0.00020 -0.00021 -0.00021 -0.00017 -0.00018 -0.00021 -0.00019 -0.00020 -0.00019 -0.00017 -0.00018 -0.00018 -0.00016 -0.00017 0.00015 0.00014 0.00012 0.00015 0.00014 0.00012 0.00014 0.00013 0.00011 0.00012 0.00009 0.00010 0.00008 0.00006 0.00007 0.00008 0.00006 0.00007 0.00016 0.00017 0.00016 0.00014 0.00014 0.00014 0.00014 0.00015 0.00014 0.00016 0.00016 0.00016 0.00015 0.00015 0.00015 0.00014 0.00014 0.00014 -0.00001 -0.00000 0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00002 0.00000 -0.00000 -0.00000 0.00003 0.00002 -0.00002 0.00002 0.00000 -0.00002 0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00002 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00004 -0.00003 -0.00001 0.00000 -0.00004 0.00004 0.00001 -0.00003 0.00002 -0.00001 0.00000 0.00002 -0.00003 0.00001 -0.00001 0.00002 0.00004 0.00001 -0.00007 0.00000 -0.00001 0.00001 -0.00017 0.00003 0.00014 -0.00003 0.00003 0.00002 0.00003 -0.00002 -0.00003 -0.00000 0.00000 0.00002 -0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00003 0.00002 0.00002 0.00000 -0.00001 -0.00000 0.00002 0.00000 -0.00001 0.00001 -0.00003 -0.00000 -0.00002 0.00001 -0.00000 0.00002 0.00001 -0.00000 -0.00000 -0.00000 -0.00002 -0.00001 0.00003 -0.00001 -0.00000 0.00002 -0.00000 -0.00003 0.00001 0.00000 0.00003 -0.00000 -0.00001 -0.00004 -0.00003 0.00013 0.00000 0.00016 0.00001 0.00004 0.00003 0.00007 -0.00019 -0.00016 -0.00022 -0.00020 0.00000 -0.00014 0.00070 0.00075 0.00067 0.00087 0.00092 0.00084 -0.00000 -0.00003 0.00025 0.00011 0.00023 0.00023 0.00008 0.00021 -0.00005 -0.00005 -0.00005 -0.00002 -0.00002 -0.00002 -0.00029 -0.00029 -0.00029 -0.00020 -0.00020 -0.00020 -0.00022 -0.00021 -0.00021 -0.00024 -0.00024 -0.00026 -0.00014 -0.00013 -0.00016 -0.00013 -0.00012 -0.00015 -0.00022 -0.00019 -0.00020 -0.00023 -0.00020 -0.00021 -0.00021 -0.00017 -0.00018 -0.00021 -0.00019 -0.00020 -0.00019 -0.00017 -0.00018 -0.00018 -0.00016 -0.00017 0.00015 0.00014 0.00012 0.00015 0.00014 0.00012 0.00014 0.00013 0.00011 0.00012 0.00009 0.00010 0.00008 0.00006 0.00007 0.00008 0.00006 0.00007 0.00016 0.00017 0.00016 0.00014 0.00014 0.00014 0.00014 0.00015 0.00014 0.00016 0.00016 0.00016 0.00015 0.00015 0.00015 0.00014 0.00014 0.00014 2.03782 2.60509 2.55969 2.58034 2.96935 2.47683 2.76544 2.46054 1.91657 2.05497 2.05867 2.05859 2.94602 2.95030 2.93342 2.07259 2.94660 2.93377 2.07583 2.94810 2.90527 2.07177 2.07530 2.07572 2.07154 2.90601 2.90559 2.07162 2.07472 2.90606 2.07598 2.07138 2.06931 2.06207 2.06166 2.06938 2.28834 2.13390 1.86095 1.78714 2.30931 2.18673 1.95825 2.23609 2.08884 1.81591 2.00253 2.22043 2.06022 1.87935 1.90099 1.89923 1.92644 1.92710 1.92962 2.13779 2.15758 1.98581 1.89037 1.99466 1.83366 1.87811 1.99960 1.87095 1.89031 2.00973 1.83019 1.87186 2.00096 1.86510 2.01224 1.90501 1.88011 1.91055 1.89820 1.85074 1.88364 1.89982 2.01091 1.85080 1.89781 1.91401 2.01338 1.90477 1.87916 1.91068 1.89741 1.85142 2.01046 1.88474 1.89917 1.89720 1.91440 1.85111 1.99505 1.89514 1.91689 1.89344 1.91657 1.84005 1.99242 1.91825 1.89478 1.91702 1.89325 1.84173 -3.13762 0.00059 0.00054 3.13876 3.13702 -0.00442 -0.00152 3.14023 0.00059 3.13773 -3.13795 -0.00080 0.02658 3.09596 -3.11905 -0.04967 0.00181 -3.13992 3.09812 -1.09578 1.00903 -0.04331 2.04598 -2.13240 -0.00148 -3.13906 -2.18927 -0.09617 1.94961 1.01802 3.11113 -1.12628 2.19257 0.09774 -1.94670 -1.01558 -3.11041 1.12834 -0.87558 -3.03386 1.24725 -3.04020 1.08470 -0.91737 1.16449 -0.99379 -2.99586 -1.21578 3.06606 0.90830 2.99510 0.99376 -1.16400 0.91259 -1.08875 3.03667 0.87073 3.02982 -1.25113 3.04978 -1.07432 0.92792 -1.16578 0.99332 2.99556 -0.91383 1.20998 -3.07126 1.15683 -3.00254 -1.00059 -3.05492 -0.93110 1.07084 0.77766 2.89405 -1.38536 2.93302 -1.23378 0.76999 -1.33538 0.78100 2.78478 -0.78474 1.37801 -2.89886 1.33168 -2.78876 -0.78244 -2.93499 -0.77224 1.23408 -0.77571 -2.89304 1.38748 -2.93170 1.23416 -0.76850 1.33627 -0.78106 -2.78372 0.78870 -1.37471 2.90367 -1.32837 2.79140 0.78660 2.93805 0.77464 -1.23016 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000002 0.001066 0.000256 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.180007e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 1 3 3 4 4 5 6 8 8 8 12 12 13 13 13 14 14 14 15 15 15 17 17 17 18 18 18 20 20 20 21 21 26 26 2 3 4 6 12 5 8 6 7 9 10 11 13 14 15 16 17 18 19 20 21 22 23 24 25 26 21 27 28 26 29 30 31 32 33 34 1.0784 1.3786 1.3545 1.3655 1.5713 1.3107 1.4634 1.3021 1.0142 1.0874 1.0894 1.0893 1.559 1.5612 1.5523 1.0968 1.5593 1.5525 1.0985 1.5601 1.5374 1.0963 1.0982 1.0984 1.0962 1.5378 1.5376 1.0963 1.0979 1.5378 1.0986 1.0961 1.095 1.0912 1.091 1.0951 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 2 2 3 1 1 6 1 1 5 4 3 3 5 4 4 4 9 9 10 3 3 13 12 12 12 15 15 16 12 12 12 18 18 19 13 13 13 21 21 22 13 13 13 24 24 25 14 14 14 21 21 27 14 14 14 26 26 29 15 15 15 18 18 31 17 17 17 20 20 33 1 1 1 3 3 3 4 4 4 5 6 6 6 8 8 8 8 8 8 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 17 17 17 17 17 17 18 18 18 18 18 18 20 20 20 20 20 20 21 21 21 21 21 21 26 26 26 26 26 26 3 4 4 6 12 12 5 8 8 6 5 7 7 9 10 11 10 11 11 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 21 27 28 27 28 28 26 29 30 29 30 30 18 31 32 31 32 32 20 33 34 33 34 34 131.11 122.265 106.6247 102.3956 132.3161 125.288 112.1987 128.1203 119.681 104.0447 114.7361 127.2199 118.0436 107.6781 108.9193 108.8168 110.3749 110.4143 110.5633 122.4864 123.621 113.7779 108.3202 114.284 105.0529 107.6096 114.5669 107.1964 108.305 115.1502 104.864 107.2498 114.6468 106.861 115.2935 109.1487 107.722 109.4668 108.7588 106.0402 107.9266 108.8505 115.2154 106.0431 108.7366 109.6651 115.357 109.1355 107.6687 109.473 108.7152 106.0784 115.1922 107.987 108.8145 108.7001 109.6865 106.0611 114.3082 108.5839 109.8304 108.4864 109.8093 105.4273 114.157 109.9067 108.563 109.8386 108.4744 105.5235 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 2 2 4 4 2 2 3 3 1 1 12 12 1 1 6 6 1 8 1 1 1 5 5 5 4 4 3 3 3 14 14 14 3 3 3 13 13 13 12 12 12 16 16 16 17 17 17 12 12 12 15 15 15 16 16 16 12 12 12 19 19 19 20 20 20 12 12 12 18 18 18 19 19 19 13 13 13 22 22 22 23 23 23 13 13 13 24 24 24 25 25 25 14 14 14 27 27 27 28 28 28 14 14 14 29 29 29 30 30 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 3 3 3 3 4 4 4 4 6 6 6 6 12 12 12 12 5 5 8 8 8 8 8 8 6 6 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 26 26 26 26 26 26 26 26 26 21 21 21 21 21 21 21 21 21 26 26 26 26 26 26 26 26 6 12 6 12 5 8 5 8 5 7 5 7 13 14 13 14 6 6 9 10 11 9 10 11 3 7 15 16 17 15 16 17 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 21 27 28 21 27 28 21 27 28 26 29 30 26 29 30 26 29 30 18 31 32 18 31 32 18 31 32 20 33 34 20 33 34 20 33 34 15 31 32 15 31 32 15 31 32 17 33 34 17 33 34 17 33 -179.7742 0.0341 0.0313 179.8396 179.7395 -0.2607 -0.0872 179.9126 0.0333 179.7768 -179.793 -0.0495 1.5338 177.3949 -178.6956 -2.8345 0.1038 -179.896 177.469 -62.8264 57.7749 -2.5313 117.1733 -122.2254 -0.0844 -179.853 -125.4505 -5.5161 111.6912 58.3152 178.2496 -64.5431 125.6276 5.6028 -111.535 -58.187 -178.2117 64.6505 -50.1502 -173.811 71.4787 -174.1792 62.1601 -52.5502 66.7328 -56.928 -171.6383 -69.6454 175.6859 52.0567 171.6146 56.9458 -66.6833 52.2948 -62.374 173.9969 49.9017 173.6066 -71.6732 174.7528 -61.5423 53.178 -66.7822 56.9227 171.643 -52.3469 69.3379 -175.959 66.2925 -172.0227 -57.3196 -175.0235 -53.3387 61.3644 44.5481 165.8089 -79.3824 168.041 -70.6983 44.1104 -76.5199 44.7409 159.5496 -44.9691 78.9486 -166.0986 76.2947 -159.7876 -44.8347 -168.1668 -44.2492 70.7037 -44.4545 -165.7691 79.4873 -167.9816 70.7038 -44.0397 76.5545 -44.7601 -159.5036 45.1802 -78.7741 166.3588 -76.1187 159.927 45.0599 168.3301 44.3758 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1.078373 0.000000 1.378555 2.240133 0.000000 1.354527 2.134752 2.191718 0.000000 2.212286 3.224892 2.246711 1.310695 0.000000 2.138464 3.205244 1.365460 2.059508 1.302053 0.000000 3.132867 4.184810 2.137387 3.015218 1.991393 1.014205 0.000000 2.534483 2.843683 3.625826 1.463404 2.399795 3.457238 4.341948 0.000000 3.366143 3.854511 4.225580 2.071375 2.445270 3.705084 4.423989 1.087447 0.000000 2.869124 2.947972 4.041386 2.088579 3.083824 4.031712 4.933897 1.089401 1.787245 0.000000 2.838022 2.887668 4.029609 2.087242 3.111651 4.046608 4.956879 1.089342 1.787624 1.790843 0.000000 2.699251 3.164769 1.571300 3.745008 3.744091 2.610052 2.925459 5.147318 5.793994 5.479827 5.459892 0.000000 3.349901 3.305821 2.744206 4.642105 4.984810 4.015668 4.461439 5.875379 6.702131 6.054905 6.025291 1.558955 0.000000 4.085632 4.689502 2.760998 4.900715 4.524867 3.230443 3.023686 6.358827 6.839906 6.748704 6.757831 1.561245 2.613522 0.000000 4.483063 4.426447 3.814552 5.726970 5.990852 4.965043 5.271672 6.954948 7.752916 7.277011 6.944412 2.522154 1.552290 3.027213 0.000000 2.996058 2.620157 2.874615 4.350012 4.971557 4.237945 4.886390 5.398207 6.330001 5.497884 5.433241 2.244904 1.096767 3.586492 2.154673 0.000000 4.282422 4.226858 3.658346 5.509969 5.794349 4.804818 5.144821 6.717698 7.530402 6.696541 7.031304 2.474740 1.559281 3.030661 2.617938 2.155336 0.000000 5.051565 5.526410 3.827675 5.937685 5.620061 4.363481 4.142959 7.364919 7.872729 7.858590 7.583429 2.523926 3.026429 1.552483 2.583389 4.021065 3.676909 0.000000 4.294922 5.089134 2.917219 4.825535 4.168118 2.886942 2.359425 6.279525 6.591870 6.752720 6.761301 2.258735 3.594094 1.098486 4.025346 4.471162 4.026297 2.151348 0.000000 4.869490 5.363260 3.667599 5.723312 5.404918 4.175597 3.976281 7.135681 7.647997 7.318496 7.657786 2.474041 3.029027 1.560060 3.679282 4.019375 2.581725 2.619928 2.152808 0.000000 5.411566 5.596944 4.424487 6.519801 6.488956 5.303434 5.317221 7.869225 8.537506 8.273307 7.956491 2.961688 2.610083 2.611294 1.537411 3.517477 3.248206 1.537567 3.516954 3.252092 0.000000 5.235450 4.988899 4.730570 6.539390 6.928877 5.955172 6.313919 7.680074 8.549304 7.911183 7.611542 3.475589 2.174401 3.994651 1.096333 2.487663 2.834669 3.506529 5.038642 4.375429 2.165413 0.000000 4.294215 4.214203 3.780241 5.465692 5.783071 4.877354 5.250457 6.611291 7.396193 7.047823 6.456837 2.819432 2.157192 3.502269 1.098200 2.403837 3.530768 2.955265 4.338410 4.471887 2.157682 1.753095 0.000000 3.944220 3.863587 3.518273 5.086748 5.444928 4.606943 5.040225 6.195793 7.008973 6.029261 6.610225 2.750361 2.166160 3.507802 3.531318 2.405460 1.098421 4.470603 4.340500 2.951182 4.255710 3.781951 4.301851 0.000000 5.062786 4.810352 4.603999 6.348608 6.758501 5.821184 6.207682 7.464207 8.346510 7.380266 7.687874 3.439784 2.176602 3.996838 2.831842 2.484628 1.096213 4.371957 5.039114 3.507310 3.583651 2.607215 3.778310 1.753210 0.000000 5.213653 5.409451 4.263681 6.292166 6.271753 5.123650 5.166107 7.618797 8.295865 7.665190 8.046966 2.913243 2.615192 2.615549 3.248418 3.518177 1.537790 3.246530 3.517639 1.537830 3.127390 3.585395 4.255367 2.157891 2.168193 0.000000 6.034594 6.563768 4.747796 6.844378 6.391363 5.112026 4.711563 8.290842 8.729185 8.787074 8.565320 3.477264 3.993014 2.174344 3.506395 5.034332 4.371458 1.096257 2.478812 2.836584 2.165572 4.294132 3.948037 5.175776 5.023254 3.581613 0.000000 4.955873 5.487543 3.795915 5.714500 5.347740 4.179372 3.948401 7.095227 7.538485 7.720885 7.223033 2.821685 3.502354 2.156439 2.954813 4.333527 4.470416 1.097896 2.402072 3.531677 2.157031 3.947346 2.913439 5.194693 5.175622 4.253665 1.753232 0.000000 4.644895 5.211628 3.526035 5.342345 4.971099 3.852700 3.659465 6.698200 7.148086 6.791430 7.349036 2.746852 3.502226 2.167736 4.469514 4.326452 2.949268 3.533943 2.409220 1.098559 4.258049 5.175927 5.192426 2.903930 3.944096 2.157555 3.786308 4.303423 0.000000 5.880510 6.425788 4.616504 6.655376 6.197721 4.947321 4.559130 8.084136 8.522363 8.305147 8.627246 3.439782 3.997023 2.176757 4.377947 5.034789 3.507652 2.836408 2.473637 1.096129 3.592102 5.031520 5.180604 3.945244 4.299775 2.168439 2.612329 3.781002 1.753460 0.000000 6.148626 6.304378 5.219305 7.219734 7.185240 6.040478 6.027981 8.528979 9.180712 9.011293 8.512520 3.873975 3.517399 3.517368 2.153085 4.282871 4.274870 2.151960 4.279875 4.278175 1.095031 2.550863 2.375072 5.296619 4.482323 4.182379 2.549687 2.372895 5.298735 4.490354 0.000000 6.100323 6.246157 5.097586 7.245845 7.212160 5.991420 5.964152 8.607818 9.295846 8.916086 8.763208 3.542981 3.016889 3.018763 2.166239 3.966278 3.119122 2.166107 3.964269 3.124423 1.091204 2.401001 3.040774 4.186081 3.283991 2.684750 2.400493 3.039926 4.190126 3.294882 1.739409 0.000000 5.991426 6.142579 5.009786 7.118661 7.089906 5.890970 5.877865 8.466163 9.157951 8.573898 8.812007 3.515085 3.018393 3.016250 3.117468 3.966343 2.167378 3.112710 3.959691 2.166547 2.680986 3.284396 4.183730 3.042042 2.406417 1.090983 3.276040 4.179392 3.041523 2.406344 3.608905 1.920872 0.000000 5.858108 6.026458 4.992834 6.876634 6.858322 5.778080 5.807005 8.142930 8.805691 8.067298 8.654335 3.813366 3.523753 3.523932 4.274605 4.283770 2.153172 4.272584 4.282527 2.152060 4.181925 4.483320 5.296009 2.375359 2.553701 1.095066 4.479117 5.294133 2.374677 2.551253 5.209221 3.611461 1.740373 0.000000 1.2326925 0.3399664 0.3300837 1 -619.362459958 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111111111111111 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. Keep R1 ints in memory in canonical form, NReq=2265735464. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.38D-14 1.00D-09 XBig12= 5.88D+01 2.26D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.38D-14 1.00D-09 XBig12= 6.23D+00 6.20D-01. 102 vectors produced by pass 2 Test12= 1.38D-14 1.00D-09 XBig12= 9.49D-02 4.42D-02. 102 vectors produced by pass 3 Test12= 1.38D-14 1.00D-09 XBig12= 6.47D-04 3.58D-03. 102 vectors produced by pass 4 Test12= 1.38D-14 1.00D-09 XBig12= 3.59D-06 2.28D-04. 102 vectors produced by pass 5 Test12= 1.38D-14 1.00D-09 XBig12= 1.40D-08 1.38D-05. 82 vectors produced by pass 6 Test12= 1.38D-14 1.00D-09 XBig12= 5.77D-11 7.13D-07. 10 vectors produced by pass 7 Test12= 1.38D-14 1.00D-09 XBig12= 2.16D-13 4.85D-08. 3 vectors produced by pass 8 Test12= 1.38D-14 1.00D-09 XBig12= 7.85D-16 2.53D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 707 with 105 vectors. Isotropic polarizability for W= 0.000000 153.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. alpha 51 52 53 54 55 56 57 58 59 60 O O O O O V V V V V -0.456872 -0.448565 -0.411564 -0.405690 -0.398088 -0.074060 -0.043638 0.074288 0.075888 0.108759 1.355903 1.318627 1.233206 1.386246 1.322809 1.696504 1.707752 1.218128 1.424456 1.070700 6.151317449907D+02 PT30227.200S 2021-03-22T18:02:22.000 -10.42227 -10.33741 -10.33576 -10.33326 -10.33183 -10.32875 -10.32535 -10.32457 -10.32292 -6.91691 -1.35915 -1.16493 -1.04245 -0.97698 -0.96071 -0.91259 -0.90633 -0.86912 -0.83055 -0.82224 -0.81230 -0.76570 -0.71545 -0.71164 -0.70931 -0.69273 -0.67175 -0.64502 -0.63231 -0.61812 -0.61198 -0.59282 -0.57635 -0.56442 -0.55628 -0.54431 -0.53814 -0.53632 -0.52315 -0.50483 -0.48315 -0.47750 -0.47393 -0.46552 -0.46026 -0.45687 -0.44856 -0.41156 -0.40569 -0.39809 -0.07406 -0.04364 0.07429 0.07589 0.10876 0.11585 0.12613 0.13231 0.14442 0.15346 0.17218 0.17493 0.17883 0.18074 0.18366 0.18890 0.19224 0.19811 0.21507 0.22259 0.22392 0.23642 0.24109 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0|4D+1|4D-1|4D+2|4D-2|14 C 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 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|18 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|19 H 1S|2S|3PX|3PY|3PZ|20 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|21 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|22 H 1S|2S|3PX|3PY|3PZ|23 H 1S|2S|3PX|3PY|3PZ|24 H 1S|2S|3PX|3PY|3PZ|25 H 1S|2S|3PX|3PY|3PZ|26 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|27 H 1S|2S|3PX|3PY|3PZ|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|33 H 1S|2S|3PX|3PY|3PZ|34 H 1S|2S|3PX|3PY|3PZ 1.99614 0.69603 0.64745 0.67905 0.73667 0.42055 0.27819 0.24738 0.18420 0.01085 0.01184 0.01398 0.00730 0.00458 0.51624 0.22429 0.00235 0.00250 0.00784 1.99698 0.68688 0.68047 0.72079 0.65202 0.53448 0.27728 0.23479 -0.00413 0.01867 0.00891 0.00851 0.00472 0.00568 1.99703 0.78980 0.85402 0.85018 0.79828 0.73976 0.45747 0.41974 0.26620 0.01507 0.01594 0.01751 0.00930 0.00815 1.99729 0.84964 0.71356 0.70813 0.90346 0.82162 0.30789 0.25774 0.32280 0.01582 0.01513 0.01737 0.01412 0.01028 1.99696 0.78417 0.83853 0.82982 0.85658 0.78572 0.44397 0.40255 0.34091 0.00987 0.01371 0.01651 0.00916 0.00813 0.49238 0.10329 0.00697 0.00803 0.00857 1.99624 0.66356 0.68358 0.64729 0.77982 0.59701 0.25618 0.21259 0.37590 0.00917 0.00471 0.00441 0.00764 0.01400 0.51994 0.25175 0.00205 0.00200 0.00716 0.52123 0.25393 0.00605 0.00185 0.00321 0.52135 0.25542 0.00244 0.00544 0.00325 1.99712 0.57379 0.32330 0.42537 0.68016 0.26852 0.07612 0.07416 0.12952 0.01291 0.01124 0.01424 0.00712 0.00826 1.99737 0.64083 0.67369 0.67546 0.74696 0.58660 0.27589 0.29295 0.30302 0.00759 0.00485 0.00521 0.00734 0.00909 1.99737 0.64044 0.68990 0.70535 0.69787 0.59011 0.28099 0.30737 0.28876 0.01118 0.00463 0.00386 0.00623 0.00827 1.99685 0.64792 0.66845 0.70183 0.70633 0.58944 0.23594 0.31220 0.33959 0.01178 0.00597 0.00302 0.01040 0.00690 0.53174 0.35205 0.00321 0.00457 0.00403 1.99688 0.64789 0.69925 0.66691 0.70704 0.59451 0.31346 0.23505 0.34681 0.01160 0.00226 0.00694 0.01097 0.00630 1.99684 0.64811 0.67002 0.71308 0.69337 0.58856 0.26423 0.35390 0.26821 0.00847 0.00721 0.00761 0.00624 0.00853 0.53300 0.36399 0.00236 0.00269 0.00674 1.99688 0.64804 0.70499 0.67380 0.69389 0.59396 0.32822 0.29510 0.27103 0.00844 0.00807 0.00680 0.00797 0.00675 1.99685 0.64703 0.70364 0.70758 0.68163 0.58072 0.31257 0.31697 0.24526 0.00963 0.00510 0.00804 0.00949 0.00479 0.52798 0.32781 0.00211 0.00232 0.00675 0.53029 0.33900 0.00256 0.00618 0.00241 0.53033 0.33987 0.00659 0.00213 0.00241 0.52707 0.32328 0.00229 0.00214 0.00678 1.99686 0.64720 0.71682 0.69533 0.68099 0.57880 0.34562 0.28245 0.24398 0.00961 0.00673 0.00636 0.00509 0.00917 0.52794 0.32685 0.00340 0.00504 0.00274 0.53044 0.33878 0.00292 0.00520 0.00303 0.53039 0.34035 0.00585 0.00223 0.00305 0.52699 0.32200 0.00354 0.00490 0.00276 0.52920 0.32492 0.00623 0.00271 0.00228 0.53146 0.32823 0.00253 0.00618 0.00292 0.53098 0.32575 0.00597 0.00275 0.00293 0.52892 0.32378 0.00413 0.00483 0.00226 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 C H C N N N H C H H H B C C C H C C H C C H H H H C H H H H H H H H 0.065782 0.246776 0.173945 -0.238431 0.045162 -0.336594 0.380763 -0.252113 0.217096 0.213728 0.212107 0.398167 -0.226849 -0.232334 -0.236637 0.104400 -0.245864 -0.234382 0.091217 -0.243967 -0.229306 0.133021 0.119571 0.118668 0.138453 -0.225029 0.134028 0.119631 0.118127 0.139809 0.134666 0.128678 0.131627 0.136081 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 3 4 5 6 8 12 13 14 15 17 18 20 21 26 C C N N N C B C C C C C C C C 0.312558 0.173945 -0.238431 0.045162 0.044170 0.390818 0.398167 -0.122449 -0.141117 0.015955 0.011258 0.019278 0.013970 0.034038 0.042680 1.00000 148.394 -28.299 158.009 8.873 -9.039 153.075 141.559 -19.573 149.053 3.319 -2.435 157.911 0.0005 0.0006 0.0008 14.1889 22.2156 25.1237 37.5688 60.1234 84.8780 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 36.7615 59.3953 84.8122 90.1841 102.2929 140.9625 216.8984 223.5090 253.7387 295.2020 308.1452 345.0286 357.9358 376.7841 444.5563 494.8519 568.8701 588.0409 640.2337 701.1578 709.8803 740.8599 744.4971 783.0529 785.4876 788.2683 838.6620 858.6005 888.0354 901.7177 923.6270 934.6240 944.7514 952.3503 1022.4913 1023.3611 1081.6436 1091.4105 1095.2858 1096.4746 1103.4263 1120.8718 1126.2420 1152.1272 1166.0986 1170.2385 1187.3816 1195.0988 1223.0520 1271.6050 1274.6163 1278.8394 1290.2787 1301.0304 1334.1581 1360.3959 1361.6618 1363.6029 1384.4170 1396.0374 1401.1007 1409.1781 1410.4982 1415.3391 1436.6739 1458.8839 1483.0543 1494.3231 1500.0391 1500.8486 1512.7012 1515.7718 1516.5095 1520.8882 1521.1643 1555.5657 1648.0534 3036.2964 3045.0970 3048.8375 3051.2942 3056.5478 3075.0639 3090.6207 3094.5833 3098.2540 3099.4405 3101.0468 3103.1297 3115.0419 3148.0864 3172.6900 3217.9424 3238.9134 3335.3880 3652.0499 3.5505 4.0334 1.2413 1.9910 2.6960 4.2752 4.5097 1.7389 2.7220 4.5735 4.7104 2.8656 3.0893 1.6815 3.2951 2.1959 3.6553 4.4959 4.2954 5.7924 3.2234 3.5848 1.9609 1.3127 3.2164 2.3464 2.8956 1.3526 2.1144 2.4472 1.5291 1.3962 2.3828 3.3545 1.7320 1.9210 2.0531 5.8452 2.3459 2.4110 1.7127 1.5056 1.7047 1.8339 1.0684 1.3336 1.3872 1.5169 1.6149 1.5290 1.3813 1.6688 1.5177 1.2082 1.1995 1.5187 1.5233 1.8828 2.0151 1.3335 1.6079 1.6403 1.5133 2.2730 2.1984 1.9973 1.6733 1.0452 1.0703 1.0830 1.0858 1.2988 1.5403 1.1478 1.3981 1.0829 3.8821 1.0767 1.0650 1.0641 1.0642 1.0693 1.0833 1.0712 1.0787 1.0945 1.1012 1.0981 1.1012 1.0316 1.0991 1.0910 1.1085 1.1080 1.1030 1.0848 0.0028 0.0084 0.0053 0.0095 0.0166 0.0501 0.1250 0.0512 0.1033 0.2348 0.2635 0.2010 0.2332 0.1406 0.3837 0.3168 0.6970 0.9160 1.0374 1.6778 0.9571 1.1593 0.6404 0.4742 1.1692 0.8590 1.2000 0.5875 0.9824 1.1723 0.7686 0.7186 1.2530 1.7925 1.0669 1.1853 1.4152 4.1023 1.6581 1.7078 1.2286 1.1145 1.2740 1.4342 0.8559 1.0760 1.1523 1.2764 1.4233 1.4567 1.3222 1.6080 1.4887 1.2049 1.2579 1.6560 1.6641 2.0627 2.2755 1.5312 1.8597 1.9192 1.7739 2.6827 2.6735 2.5045 2.1683 1.3752 1.4190 1.4373 1.4639 1.7581 2.0872 1.5642 1.9061 1.5439 6.2124 5.8486 5.8184 5.8280 5.8375 5.8857 6.0354 6.0287 6.0863 6.1904 6.2329 6.2216 6.2478 5.8976 6.4178 6.4704 6.7628 6.8483 7.2298 8.5247 0.8318 0.0172 0.0807 0.2028 0.0697 0.4877 2.7330 0.0517 0.4048 10.3026 0.1031 1.7199 0.9054 0.1057 4.9496 2.6819 2.5391 1.2337 0.6777 10.2894 10.6067 25.3573 3.9587 65.4021 3.6737 6.2429 0.3638 0.1129 12.4665 15.2715 12.9816 21.4641 0.3519 91.9115 0.2076 1.6527 17.3208 20.7867 4.0477 1.3093 30.3405 22.9595 4.1565 5.8558 0.0874 0.0685 0.5182 10.6918 145.7770 28.2428 6.4458 89.3519 34.7670 1.6219 0.2755 9.8352 6.4856 7.8588 42.7962 3.2021 16.4920 0.8872 0.4752 7.6342 31.6427 7.6372 17.8836 22.2043 0.2571 0.2197 9.5091 10.1281 15.3983 11.2846 11.5990 12.8815 18.2956 18.6345 21.8633 65.4768 26.4742 98.9218 81.0866 52.6056 1.5240 63.0611 34.4249 9.8985 10.7964 2.3323 44.5512 48.1511 0.0119 1.3678 18.6631 197.1712 0.03 0.03 -0.00 0.05 0.04 -0.00 -0.04 -0.03 -0.01 0.06 0.06 -0.00 0.02 0.03 -0.00 -0.04 -0.02 -0.00 -0.08 -0.06 -0.00 0.14 0.13 -0.00 0.15 0.14 -0.00 0.12 0.19 -0.00 0.20 0.09 -0.00 -0.10 -0.08 -0.00 -0.11 -0.08 -0.00 -0.07 -0.06 0.00 -0.10 0.08 -0.04 -0.16 -0.12 -0.01 0.04 -0.13 0.05 -0.07 0.10 -0.04 -0.10 -0.08 0.00 0.08 -0.12 0.05 -0.03 0.15 -0.05 -0.06 0.11 -0.04 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0.05 -0.03 -0.03 0.02 -0.05 0.00 0.01 -0.00 0.01 -0.04 0.03 0.04 -0.04 -0.00 -0.01 -0.01 0.01 -0.01 0.01 0.03 -0.02 0.11 -0.02 -0.02 0.04 -0.08 0.00 0.01 0.01 0.02 0.03 -0.00 -0.00 0.00 0.01 0.00 -0.07 0.07 0.04 -0.07 -0.00 -0.01 -0.00 0.01 -0.02 -0.03 0.01 -0.01 0.01 0.03 -0.03 0.03 0.07 -0.00 0.00 0.01 -0.01 0.01 0.02 -0.00 -0.05 -0.00 -0.00 -0.08 0.01 0.01 -0.02 -0.04 -0.01 -0.01 0.02 -0.01 0.03 0.00 0.00 0.03 -0.04 0.00 0.06 -0.06 0.01 0.01 0.07 -0.26 -0.18 0.08 0.13 0.13 0.37 0.17 0.09 -0.21 0.01 -0.02 -0.04 -0.03 0.00 -0.04 0.04 -0.02 -0.00 -0.04 0.13 -0.06 -0.08 -0.02 -0.06 0.07 -0.03 0.02 0.03 -0.12 0.08 0.11 -0.01 -0.00 -0.06 0.02 -0.04 -0.03 0.04 0.08 -0.02 0.31 -0.04 -0.06 0.11 -0.23 0.05 -0.05 0.13 0.18 -0.03 0.01 0.01 -0.02 -0.04 -0.03 -0.21 0.20 0.14 -0.21 0.01 -0.09 0.12 0.01 -0.16 -0.01 -0.10 -0.03 0.03 0.09 -0.08 0.09 0.20 0.03 -0.05 -0.11 0.00 -0.01 -0.03 0.02 -0.07 -0.01 0.02 -0.14 0.02 0.04 -0.02 -0.08 -0.01 -0.01 0.04 -0.00 0.08 -0.00 0.03 0.07 -0.08 0.03 0.13 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AuxInfo=1/0/N:8,21,26,15,18,17,20,1,13,14,3,12,6,5,4/E:(2,3)(4,5,6,7)(9,10)/CRV:8.3,11.3,14.2/rA:34nC3HC3NN2NHCHHHBCCCHCCHCCHHHHCHHHHHHHH/rB:s1;s1;s1;s4;s3s5;s6;s4;s8;s8;s8;s3;s12;s12;s13;s13;s13;s14;s14;s14;s15s18;s15;s15;s17;s17;s17s20;s18;s18;s20;s20;s21;s21;s26;s26;/rC:2.2724,1.3531,1.2165;2.0421,1.6929,2.2137;3.0969,.3419,.7713;1.7346,1.9282,.1143;2.1529,1.3644,-.9925;2.9582,.4262,-.5845;3.4109,-.1514,-1.2845;.7924,3.0459,.0471;.6153,3.2657,-1.0031;-.1367,2.7546,.5356;1.2335,3.9077,.5466;4.0061,-.6922,1.5282;4.0929,-.7496,3.0837;4.8273,-1.8092,.8103;5.5853,-.631,3.4938;3.5435,.0496,3.5959;3.4176,-2.0988,3.4775;6.3113,-1.6809,1.2478;4.8068,-1.7713,-.2874;4.1385,-3.1446,1.2298;6.5448,-1.5856,2.7645;5.6738,-.7806,4.5763;5.9032,.4028,3.3034;2.3414,-2.0094,3.277;3.5134,-2.24,4.5603;3.9553,-3.339,2.7443;6.8797,-2.5263,.8429;6.7227,-.7816,.7708;3.1521,-3.1836,.7478;4.7113,-3.9829,.8166;7.5718,-1.2472,2.9372;6.4879,-2.5798,3.2106;4.8974,-3.6568,3.1934;3.259,-4.1687,2.9059; Gaussian 16 GINC-IRENE3332 ZOUBRITL QHBbicyclo-H+ ES64L-G16RevC.01 22-Mar-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=6,ReadFC) Pop=(Regular,Orbitals=20) 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 0 0 184.94879999999995 AuxInfo=1/0/N:8,21,26,15,18,17,20,1,13,14,3,12,6,5,4/E:(2,3)(4,5,6,7)(9,10)/CRV:8.3,11.3,14.2/rA:34nC3HC3NN2NHCHHHBCCCHCCHCCHHHHCHHHHHHHH/rB:s1;s1;s1;s4;s3s5;s6;s4;s8;s8;s8;s3;s12;s12;s13;s13;s13;s14;s14;s14;s15s18;s15;s15;s17;s17;s17s20;s18;s18;s20;s20;s21;s21;s26;s26;/rC:2.2724,1.3531,1.2165;2.0421,1.6929,2.2137;3.0969,.3419,.7713;1.7346,1.9282,.1143;2.1529,1.3644,-.9925;2.9582,.4262,-.5845;3.4109,-.1514,-1.2845;.7924,3.0459,.0471;.6153,3.2657,-1.0031;-.1367,2.7546,.5356;1.2335,3.9077,.5466;4.0061,-.6922,1.5282;4.0929,-.7496,3.0837;4.8273,-1.8092,.8103;5.5853,-.631,3.4938;3.5435,.0496,3.5959;3.4176,-2.0988,3.4775;6.3113,-1.6809,1.2478;4.8068,-1.7713,-.2874;4.1385,-3.1446,1.2298;6.5448,-1.5856,2.7645;5.6738,-.7806,4.5763;5.9032,.4028,3.3034;2.3414,-2.0094,3.277;3.5134,-2.24,4.5603;3.9553,-3.339,2.7443;6.8797,-2.5263,.8429;6.7227,-.7816,.7708;3.1521,-3.1836,.7478;4.7113,-3.9829,.8166;7.5718,-1.2472,2.9372;6.4879,-2.5798,3.2106;4.8974,-3.6568,3.1934;3.259,-4.1687,2.9059; NProcShared=64 Mem=60GB OldChk=QHBbicyclo-H+_DZ.chk Chk=QHBbicyclo-H+.chk # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSym 1/6=300,8=6,10=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 6/28=1,96=20/1 7/30=1/1,2,3,16 1/6=300,8=6,18=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=6,18=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 QHBbicyclo-H+ Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "QHBbicyclo-H+.chk" Charge = 1 Multiplicity = 1 Berny optimization. Berny optimization. local minimum Step number 2 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00052 0.00162 0.00247 0.00293 0.00576 0.00699 0.00735 0.01063 0.01251 0.01644 0.01804 0.02067 0.02085 0.02279 0.02744 0.03004 0.03265 0.03725 0.03754 0.03876 0.03881 0.03944 0.04149 0.04266 0.04606 0.04629 0.04712 0.05134 0.05475 0.05788 0.06070 0.06072 0.06091 0.06195 0.06591 0.07196 0.07385 0.07652 0.07683 0.07812 0.08177 0.08880 0.09319 0.09382 0.10359 0.10610 0.10901 0.11888 0.13490 0.13799 0.13910 0.14616 0.15730 0.16987 0.18665 0.19418 0.19812 0.20317 0.22220 0.22545 0.22975 0.24377 0.24565 0.25098 0.26295 0.26543 0.26942 0.27752 0.27841 0.28048 0.30340 0.32816 0.33143 0.33194 0.33217 0.33361 0.33479 0.33923 0.33948 0.33980 0.34009 0.34074 0.34296 0.34669 0.34993 0.35746 0.36158 0.36516 0.36535 0.38886 0.40397 0.43097 0.47353 0.50269 0.50986 0.60662 -3.69145672e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 2.03541 2.60065 2.55718 2.57793 2.96630 2.46997 2.76569 2.45400 1.91512 2.05323 2.05663 2.05657 2.94079 2.94511 2.93156 2.06992 2.94496 2.93176 2.07319 2.94645 2.90248 2.06964 2.07354 2.07394 2.06940 2.90314 2.90280 2.06950 2.07296 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2.55715 2.57791 2.96625 2.46982 2.76572 2.45386 1.91512 2.05320 2.05660 2.05653 2.94072 2.94503 2.93156 2.06989 2.94497 2.93176 2.07315 2.94645 2.90245 2.06960 2.07352 2.07392 2.06937 2.90311 2.90278 2.06947 2.07293 2.90309 2.07420 2.06921 2.06720 2.05940 2.05899 2.06730 2.28895 2.13375 1.86048 1.78817 2.30984 2.18517 1.95644 2.23413 2.09261 1.82018 1.99951 2.22039 2.06328 1.87925 1.90052 1.89860 1.92633 1.92698 1.93101 2.13916 2.15663 1.98532 1.89135 1.99398 1.83461 1.87797 1.99862 1.87074 1.89177 2.00871 1.83084 1.87174 2.00040 1.86460 2.01183 1.90410 1.88080 1.91120 1.89859 1.85035 1.88457 1.89852 2.01042 1.85042 1.89813 1.91494 2.01277 1.90417 1.87980 1.91137 1.89765 1.85107 2.00968 1.88583 1.89802 1.89750 1.91534 1.85073 1.99503 1.89501 1.91695 1.89345 1.91671 1.83998 1.99237 1.91851 1.89461 1.91715 1.89326 1.84152 -3.13728 0.00021 0.00081 3.13829 3.13654 -0.00515 -0.00194 3.13956 0.00053 3.13717 -3.13734 -0.00070 0.02490 3.09300 -3.12160 -0.05350 0.00219 -3.13932 3.09439 -1.09997 1.00586 -0.04730 2.04152 -2.13583 -0.00167 -3.13879 -2.19066 -0.09748 1.94831 1.01783 3.11101 -1.12639 2.19396 0.09888 -1.94483 -1.01529 -3.11038 1.12910 -0.87557 -3.03368 1.24800 -3.03988 1.08520 -0.91631 1.16577 -0.99234 -2.99385 -1.21711 3.06536 0.90776 2.99248 0.99176 -1.16584 0.91089 -1.08983 3.03576 0.87013 3.02921 -1.25211 3.04877 -1.07534 0.92652 -1.16783 0.99125 2.99311 -0.91461 1.20991 -3.07180 1.15797 -3.00070 -0.99922 -3.05460 -0.93008 1.07139 0.77688 2.89317 -1.38637 2.93125 -1.23566 0.76800 -1.33706 0.77922 2.78287 -0.78387 1.37922 -2.89786 1.33366 -2.78643 -0.78033 -2.93277 -0.76968 1.23643 -0.77449 -2.89164 1.38888 -2.92978 1.23626 -0.76640 1.33809 -0.77905 -2.78171 0.78853 -1.37529 2.90326 -1.32967 2.78970 0.78507 2.93653 0.77271 -1.23192 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000073 0.000009 0.001109 0.000218 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.301194e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 1 3 3 4 4 5 6 8 8 8 12 12 13 13 13 14 14 14 15 15 15 17 17 17 18 18 18 20 20 20 21 21 26 26 2 3 4 6 12 5 8 6 7 9 10 11 13 14 15 16 17 18 19 20 21 22 23 24 25 26 21 27 28 26 29 30 31 32 33 34 1.0771 1.3762 1.3532 1.3642 1.5697 1.3071 1.4635 1.2986 1.0134 1.0865 1.0883 1.0883 1.5562 1.5585 1.5513 1.0954 1.5584 1.5514 1.0971 1.5592 1.5359 1.0952 1.0973 1.0975 1.0951 1.5363 1.5361 1.0951 1.097 1.5363 1.0976 1.095 1.0939 1.0898 1.0896 1.094 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 2 2 3 1 1 6 1 1 5 4 3 3 5 4 4 4 9 9 10 3 3 13 12 12 12 15 15 16 12 12 12 18 18 19 13 13 13 21 21 22 13 13 13 24 24 25 14 14 14 21 21 27 14 14 14 26 26 29 15 15 15 18 18 31 17 17 17 20 20 33 1 1 1 3 3 3 4 4 4 5 6 6 6 8 8 8 8 8 8 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 17 17 17 17 17 17 18 18 18 18 18 18 20 20 20 20 20 20 21 21 21 21 21 21 26 26 26 26 26 26 3 4 4 6 12 12 5 8 8 6 5 7 7 9 10 11 10 11 11 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 21 27 28 27 28 28 26 29 30 29 30 30 18 31 32 31 32 32 20 33 34 33 34 34 131.1457 122.2553 106.5986 102.4543 132.3433 125.202 112.0965 128.0083 119.8952 104.2851 114.5653 127.2187 118.2154 107.6722 108.8923 108.7837 110.3699 110.4079 110.6375 122.5636 123.5677 113.7502 108.366 114.246 105.1138 107.6002 114.5145 107.1861 108.3886 115.0913 104.8982 107.2428 114.6162 106.8347 115.2701 109.099 107.7613 109.5028 108.7799 106.0168 107.977 108.7797 115.1889 106.0211 108.7537 109.7172 115.3238 109.1027 107.7038 109.5129 108.7269 106.0582 115.1472 108.0489 108.7508 108.7177 109.7401 106.0384 114.3059 108.5766 109.8337 108.4868 109.8196 105.4223 114.1537 109.9224 108.5538 109.8447 108.4764 105.511 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 2 2 4 4 2 2 3 3 1 1 12 12 1 1 6 6 1 8 1 1 1 5 5 5 4 4 3 3 3 14 14 14 3 3 3 13 13 13 12 12 12 16 16 16 17 17 17 12 12 12 15 15 15 16 16 16 12 12 12 19 19 19 20 20 20 12 12 12 18 18 18 19 19 19 13 13 13 22 22 22 23 23 23 13 13 13 24 24 24 25 25 25 14 14 14 27 27 27 28 28 28 14 14 14 29 29 29 30 30 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 3 3 3 3 4 4 4 4 6 6 6 6 12 12 12 12 5 5 8 8 8 8 8 8 6 6 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 26 26 26 26 26 26 26 26 26 21 21 21 21 21 21 21 21 21 26 26 26 26 26 26 26 26 6 12 6 12 5 8 5 8 5 7 5 7 13 14 13 14 6 6 9 10 11 9 10 11 3 7 15 16 17 15 16 17 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 21 27 28 21 27 28 21 27 28 26 29 30 26 29 30 26 29 30 18 31 32 18 31 32 18 31 32 20 33 34 20 33 34 20 33 34 15 31 32 15 31 32 15 31 32 17 33 34 17 33 34 17 33 -179.7545 0.0085 0.0458 179.8088 179.7121 -0.289 -0.11 179.8889 0.0308 179.7514 -179.7547 -0.0342 1.4405 177.2322 -178.8428 -3.0511 0.1248 -179.8743 177.3206 -62.9994 57.6561 -2.6805 116.9995 -122.3451 -0.0956 -179.8431 -125.5143 -5.5836 111.6302 58.3161 178.2467 -64.5395 125.7022 5.6636 -111.4328 -58.1722 -178.2108 64.6928 -50.166 -173.8177 71.5042 -174.1708 62.1775 -52.5007 66.7929 -56.8588 -171.537 -69.7304 175.6367 52.0139 171.4616 56.8286 -66.7941 52.1927 -62.4402 173.9371 49.8578 173.5651 -71.7365 174.6838 -61.6089 53.0895 -66.9074 56.7999 171.4983 -52.4025 69.3214 -176.0025 66.3458 -171.9303 -57.2542 -175.0154 -53.2915 61.3846 44.5131 165.7675 -79.432 167.9515 -70.7941 44.0064 -76.606 44.6484 159.4489 -44.9144 79.0211 -166.0376 76.4097 -159.6548 -44.7135 -168.0401 -44.1046 70.8367 -44.3782 -165.6822 79.5744 -167.8692 70.8268 -43.9166 76.6627 -44.6413 -159.3847 45.1795 -78.7977 166.3456 -76.1823 159.8405 44.9838 168.2545 44.2773 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 7 No pseudopotential on this center. 5 7 No pseudopotential on this center. 6 7 No pseudopotential on this center. 7 1 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 5 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 6 No pseudopotential on this center. 18 6 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 6 No pseudopotential on this center. 21 6 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 1 No pseudopotential on this center. 24 1 No pseudopotential on this center. 25 1 No pseudopotential on this center. 26 6 No pseudopotential on this center. 27 1 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. 33 1 No pseudopotential on this center. 34 1 No pseudopotential on this center. 34 34 34 1.00e+00 60 F 0.000000 1.078373 0.000000 1.378555 2.240133 0.000000 1.354527 2.134752 2.191718 0.000000 2.212286 3.224892 2.246711 1.310695 0.000000 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 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 H 1S|2S|3S|4S|5PX|5PY|5PZ|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 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|5 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|6 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|7 H 1S|2S|3S|4S|5PX|5PY|5PZ|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 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|13 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|14 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|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 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|18 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|19 H 1S|2S|3S|4S|5PX|5PY|5PZ|20 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|21 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|22 H 1S|2S|3S|4S|5PX|5PY|5PZ|23 H 1S|2S|3S|4S|5PX|5PY|5PZ|24 H 1S|2S|3S|4S|5PX|5PY|5PZ|25 H 1S|2S|3S|4S|5PX|5PY|5PZ|26 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|27 H 1S|2S|3S|4S|5PX|5PY|5PZ|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|33 H 1S|2S|3S|4S|5PX|5PY|5PZ|34 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10445 0.88453 0.19890 0.21000 0.22860 0.76511 0.48035 0.49409 0.50804 0.48231 0.23560 0.21056 0.17537 0.02866 0.02198 0.05321 0.03203 0.01644 0.01764 0.02084 0.01124 0.00673 0.26536 0.46897 -0.01454 -0.08444 0.00526 0.00549 0.01534 1.10455 0.88445 0.20798 0.22176 0.19760 0.76709 0.50305 0.52364 0.46756 0.52523 0.28292 0.24735 0.09072 0.43239 0.20113 0.20658 0.10772 0.02853 0.01455 0.01432 0.00775 0.00962 1.09541 0.89594 0.27044 0.26803 0.24820 0.87396 0.61984 0.61553 0.57646 0.61523 0.42912 0.39464 0.25446 -0.32067 -0.06540 -0.07352 -0.09624 0.01214 0.01364 0.01521 0.00747 0.00621 1.09593 0.89535 0.22334 0.22022 0.29045 0.93796 0.52593 0.52142 0.64962 0.82756 0.27299 0.22577 0.23960 -0.22808 0.04026 0.05050 0.04785 0.01360 0.01287 0.01492 0.01147 0.00843 1.09535 0.89585 0.26512 0.26133 0.26919 0.86826 0.61136 0.60364 0.61455 0.62881 0.40132 0.36190 0.31569 -0.31789 0.02990 0.05226 0.03701 0.00937 0.01060 0.01267 0.00742 0.00714 0.26032 0.37335 -0.10417 -0.00387 0.01127 0.01276 0.01372 1.10436 0.88488 0.20544 0.19281 0.24018 0.74300 0.50278 0.47816 0.56591 0.51442 0.23891 0.19520 0.35386 0.09113 -0.00194 -0.00114 0.00374 0.01237 0.00640 0.00609 0.01057 0.01954 0.26794 0.46452 0.00920 -0.00106 0.00436 0.00422 0.01373 0.26871 0.46633 0.01170 -0.00409 0.01160 0.00393 0.00673 0.26870 0.46690 0.01633 -0.00327 0.00503 0.01043 0.00682 1.13276 0.85331 0.10188 0.13659 0.22764 0.66135 0.22802 0.29210 0.45450 0.30413 0.01654 0.01678 0.04083 -0.09886 -0.02643 -0.02499 -0.14345 0.02849 0.02441 0.03079 0.01629 0.01580 1.10431 0.88492 0.20257 0.20412 0.23072 0.71880 0.49791 0.49491 0.54276 0.51349 0.28526 0.33166 0.31236 -0.57913 -0.05886 -0.03305 -0.02758 0.01234 0.00848 0.00882 0.01171 0.01456 1.10431 0.88492 0.20833 0.21499 0.21338 0.71913 0.51064 0.52051 0.50055 0.51335 0.26896 0.30742 0.36599 -0.75657 0.00610 0.00039 0.04894 0.01740 0.00781 0.00664 0.01026 0.01387 1.10437 0.88495 0.20113 0.21455 0.21641 0.73384 0.49644 0.51174 0.51224 0.49063 0.20178 0.30847 0.35146 0.39240 0.00102 -0.00127 0.08687 0.01746 0.00953 0.00464 0.01610 0.01096 0.27438 0.47978 0.06001 -0.06193 0.00620 0.00868 0.00773 1.10439 0.88494 0.21365 0.20051 0.21673 0.73434 0.50918 0.49696 0.51271 0.49936 0.31413 0.19933 0.35760 0.35188 0.01690 -0.02093 0.06493 0.01717 0.00346 0.01094 0.01688 0.01010 1.10437 0.88495 0.20233 0.21938 0.21038 0.73391 0.49320 0.51630 0.51090 0.49126 0.24844 0.36812 0.24222 0.33955 0.04709 0.08447 -0.04817 0.01289 0.01185 0.01180 0.00930 0.01284 0.27448 0.48459 0.08164 -0.02585 0.00469 0.00534 0.01272 1.10439 0.88493 0.21597 0.20418 0.21060 0.73442 0.51266 0.49463 0.51128 0.50020 0.33419 0.28798 0.24623 0.36444 0.05454 0.04310 -0.04562 0.01282 0.01259 0.01113 0.01192 0.01007 1.10432 0.88495 0.21493 0.21709 0.20591 0.73064 0.51052 0.51571 0.50503 0.48270 0.34567 0.31366 0.21677 -0.00621 0.05103 -0.05000 -0.07484 0.01506 0.00845 0.01274 0.01402 0.00727 0.27274 0.47869 0.03648 -0.00932 0.00428 0.00475 0.01261 0.27359 0.48360 0.04073 -0.00938 0.00512 0.01141 0.00480 0.27362 0.48226 0.04284 -0.00603 0.01206 0.00440 0.00482 0.27236 0.47700 0.03461 -0.01030 0.00465 0.00434 0.01267 1.10432 0.88493 0.22098 0.21134 0.20569 0.73125 0.51974 0.50718 0.50463 0.47727 0.35598 0.29938 0.21562 -0.07319 0.01953 0.02786 -0.06977 0.01502 0.01064 0.01044 0.00774 0.01353 0.27275 0.47829 0.03538 -0.01478 0.00652 0.00965 0.00545 0.27369 0.48359 0.04173 0.00019 0.00563 0.00990 0.00582 0.27359 0.48285 0.04149 0.00366 0.01099 0.00449 0.00581 0.27237 0.47611 0.03273 -0.01167 0.00692 0.00922 0.00550 0.27311 0.47936 0.02955 -0.02892 0.01171 0.00542 0.00470 0.27582 0.47998 0.05717 0.01148 0.00496 0.01174 0.00576 0.27566 0.47871 0.05925 0.00534 0.01147 0.00526 0.00577 0.27294 0.47925 0.02946 -0.03205 0.00797 0.00923 0.00468 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 C H C N N N H C H H H B C C C H C C H C C H H H H C H H H H H H H H -0.186695 0.338570 -1.046475 0.343898 0.102042 -0.040817 0.436627 -0.366658 0.237095 0.235091 0.229056 0.711529 0.318934 0.312700 -0.765719 0.225156 -0.715137 -0.707382 0.162395 -0.716667 -0.225427 0.199770 0.190129 0.186033 0.204669 -0.200114 0.206747 0.179453 0.177123 0.208825 0.225081 0.153092 0.158539 0.228537 1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 51 52 53 54 55 56 57 58 59 60 O O O O O V V V V V -0.461058 -0.453215 -0.415612 -0.410179 -0.402870 -0.079970 -0.051407 -0.009402 0.003740 0.011565 1.371015 1.332957 1.244056 1.399600 1.340571 1.693833 1.605358 0.203760 0.229867 0.169547 6.167123621945D+02 12.4436 4.2234 3.1888 13.5222 -42.7568 -64.9715 -76.7451 -3.5875 10.0287 0.5772 18.7343 -3.4804 -15.2540 -3.5875 10.0287 0.5772 -808.6216 192.2876 -363.0451 -295.9375 11.1797 -84.8845 -290.5196 42.5296 -110.6129 -9.8246 -8258.6997 -1931.3171 -2290.9999 916.8014 -1572.4355 1126.9379 612.7297 -1716.4718 604.1648 -1768.1183 -1740.2638 -715.8829 133.9699 -542.8973 327.6995 0 -619.4890559 5.357E-9 1.641E-5 13.9285204,-2.5875672,-11.3409532,-2.667201,7.45608,0.4291664 C01 [X(C11H19B1N3)] -2.1667268 2.6189914 -1.4389511 0.000005926 -0.000015529 -0.000011774 0.000002460 -0.000007716 -0.000021523 -0.000029181 0.000024074 -0.000005883 0.000030407 -0.000050210 -0.000038040 0.000014928 -0.000031406 0.000096098 -0.000047068 0.000043567 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0.000008013 -0.000004458 0.000012616 0.000008724 0.000003930 184.94879999999995 AuxInfo=1/0/N:8,21,26,15,18,17,20,1,13,14,3,12,6,5,4/E:(2,3)(4,5,6,7)(9,10)/CRV:8.3,11.3,14.2/rA:34nC3HC3NN2NHCHHHBCCCHCCHCCHHHHCHHHHHHHH/rB:s1;s1;s1;s4;s3s5;s6;s4;s8;s8;s8;s3;s12;s12;s13;s13;s13;s14;s14;s14;s15s18;s15;s15;s17;s17;s17s20;s18;s18;s20;s20;s21;s21;s26;s26;/rC:2.2725,1.3501,1.2162;2.0397,1.6892,2.2117;3.0976,.3419,.7728;1.737,1.9242,.114;2.1591,1.3617,-.9877;2.9629,.4259,-.5821;3.4181,-.1506,-1.2803;.7933,3.0409,.0477;.6194,3.2639,-1.0013;-.136,2.746,.5314;1.2317,3.9005,.5509;4.0062,-.6905,1.5295;4.0939,-.7489,3.0821;4.825,-1.8058,.8122;5.5854,-.6316,3.4922;3.5459,.0496,3.5939;3.4188,-2.0969,3.4768;6.3088,-1.6806,1.2478;4.8035,-1.7667,-.284;4.1359,-3.1406,1.23;6.5429,-1.5858,2.763;5.6727,-.7819,4.5736;5.9043,.4012,3.3034;2.3429,-2.0074,3.2795;3.5171,-2.237,4.5585;3.9543,-3.3358,2.743;6.8739,-2.5266,.8426;6.7219,-.7833,.7708;3.1501,-3.1795,.749;4.7081,-3.977,.8153;7.5692,-1.2484,2.935;6.4858,-2.5788,3.2086;4.8952,-3.6546,3.1904;3.258,-4.164,2.9046; Gaussian 16 GINC-IRENE3332 ZOUBRITL QHBbicyclo-H+ ES64L-G16RevC.01 RwB97XD GenECP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/GenECPFreq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.94879999999995 AuxInfo=1/0/N:8,21,26,15,18,17,20,1,13,14,3,12,6,5,4/E:(2,3)(4,5,6,7)(9,10)/CRV:8.3,11.3,14.2/rA:34nC3HC3NN2NHCHHHBCCCHCCHCCHHHHCHHHHHHHH/rB:s1;s1;s1;s4;s3s5;s6;s4;s8;s8;s8;s3;s12;s12;s13;s13;s13;s14;s14;s14;s15s18;s15;s15;s17;s17;s17s20;s18;s18;s20;s20;s21;s21;s26;s26;/rC:2.2725,1.3501,1.2162;2.0397,1.6892,2.2117;3.0976,.3419,.7728;1.737,1.9242,.114;2.1591,1.3617,-.9877;2.9629,.4259,-.5821;3.4181,-.1506,-1.2803;.7933,3.0409,.0477;.6194,3.2639,-1.0013;-.136,2.746,.5314;1.2317,3.9005,.5509;4.0062,-.6905,1.5295;4.0939,-.7489,3.0821;4.825,-1.8058,.8122;5.5854,-.6316,3.4922;3.5459,.0496,3.5939;3.4188,-2.0969,3.4768;6.3088,-1.6806,1.2478;4.8035,-1.7667,-.284;4.1359,-3.1406,1.23;6.5429,-1.5858,2.763;5.6727,-.7819,4.5736;5.9043,.4012,3.3034;2.3429,-2.0074,3.2795;3.5171,-2.237,4.5585;3.9543,-3.3358,2.743;6.8739,-2.5266,.8426;6.7219,-.7833,.7708;3.1501,-3.1795,.749;4.7081,-3.977,.8153;7.5692,-1.2484,2.935;6.4858,-2.5788,3.2086;4.8952,-3.6546,3.1904;3.258,-4.164,2.9046; QHBbicyclo-H+ Redundant internal coordinates found in file. (old form). Charge = 1 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 1 3 3 4 4 5 6 8 8 8 12 12 13 13 13 14 14 14 15 15 15 17 17 17 18 18 18 20 20 20 21 21 26 26 2 3 4 6 12 5 8 6 7 9 10 11 13 14 15 16 17 18 19 20 21 22 23 24 25 26 21 27 28 26 29 30 31 32 33 34 1.0771 1.3762 1.3532 1.3642 1.5697 1.3071 1.4635 1.2986 1.0134 1.0865 1.0883 1.0883 1.5562 1.5585 1.5513 1.0954 1.5584 1.5514 1.0971 1.5592 1.5359 1.0952 1.0973 1.0975 1.0951 1.5363 1.5361 1.0951 1.097 1.5363 1.0976 1.095 1.0939 1.0898 1.0896 1.094 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 2 2 3 1 1 6 1 1 5 4 3 3 5 4 4 4 9 9 10 3 3 13 12 12 12 15 15 16 12 12 12 18 18 19 13 13 13 21 21 22 13 13 13 24 24 25 14 14 14 21 21 27 14 14 14 26 26 29 15 15 15 18 18 31 17 17 17 20 20 33 1 1 1 3 3 3 4 4 4 5 6 6 6 8 8 8 8 8 8 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 17 17 17 17 17 17 18 18 18 18 18 18 20 20 20 20 20 20 21 21 21 21 21 21 26 26 26 26 26 26 3 4 4 6 12 12 5 8 8 6 5 7 7 9 10 11 10 11 11 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 21 27 28 27 28 28 26 29 30 29 30 30 18 31 32 31 32 32 20 33 34 33 34 34 131.1457 122.2553 106.5986 102.4543 132.3433 125.202 112.0965 128.0083 119.8952 104.2851 114.5653 127.2187 118.2154 107.6722 108.8923 108.7837 110.3699 110.4079 110.6375 122.5636 123.5677 113.7502 108.366 114.246 105.1138 107.6002 114.5145 107.1861 108.3886 115.0913 104.8982 107.2428 114.6162 106.8347 115.2701 109.099 107.7613 109.5028 108.7799 106.0168 107.977 108.7797 115.1889 106.0211 108.7537 109.7172 115.3238 109.1027 107.7038 109.5129 108.7269 106.0582 115.1472 108.0489 108.7508 108.7177 109.7401 106.0384 114.3059 108.5766 109.8337 108.4868 109.8196 105.4223 114.1537 109.9224 108.5538 109.8447 108.4764 105.511 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 2 2 4 4 2 2 3 3 1 1 12 12 1 1 6 6 1 8 1 1 1 5 5 5 4 4 3 3 3 14 14 14 3 3 3 13 13 13 12 12 12 16 16 16 17 17 17 12 12 12 15 15 15 16 16 16 12 12 12 19 19 19 20 20 20 12 12 12 18 18 18 19 19 19 13 13 13 22 22 22 23 23 23 13 13 13 24 24 24 25 25 25 14 14 14 27 27 27 28 28 28 14 14 14 29 29 29 30 30 30 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 3 3 3 3 4 4 4 4 6 6 6 6 12 12 12 12 5 5 8 8 8 8 8 8 6 6 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 26 26 26 26 26 26 26 26 26 21 21 21 21 21 21 21 21 21 26 26 26 26 26 26 26 26 26 6 12 6 12 5 8 5 8 5 7 5 7 13 14 13 14 6 6 9 10 11 9 10 11 3 7 15 16 17 15 16 17 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 21 27 28 21 27 28 21 27 28 26 29 30 26 29 30 26 29 30 18 31 32 18 31 32 18 31 32 20 33 34 20 33 34 20 33 34 15 31 32 15 31 32 15 31 32 17 33 34 17 33 34 17 33 34 -179.7545 0.0085 0.0458 179.8088 179.7121 -0.289 -0.11 179.8889 0.0308 179.7514 -179.7547 -0.0342 1.4405 177.2322 -178.8428 -3.0511 0.1248 -179.8743 177.3206 -62.9994 57.6561 -2.6805 116.9995 -122.3451 -0.0956 -179.8431 -125.5143 -5.5836 111.6302 58.3161 178.2467 -64.5395 125.7022 5.6636 -111.4328 -58.1722 -178.2108 64.6928 -50.166 -173.8177 71.5042 -174.1708 62.1775 -52.5007 66.7929 -56.8588 -171.537 -69.7304 175.6367 52.0139 171.4616 56.8286 -66.7941 52.1927 -62.4402 173.9371 49.8578 173.5651 -71.7365 174.6838 -61.6089 53.0895 -66.9074 56.7999 171.4983 -52.4025 69.3214 -176.0025 66.3458 -171.9303 -57.2542 -175.0154 -53.2915 61.3846 44.5131 165.7675 -79.432 167.9515 -70.7941 44.0064 -76.606 44.6484 159.4489 -44.9144 79.0211 -166.0376 76.4097 -159.6548 -44.7135 -168.0401 -44.1046 70.8367 -44.3782 -165.6822 79.5744 -167.8692 70.8268 -43.9166 76.6627 -44.6413 -159.3847 45.1795 -78.7977 166.3456 -76.1823 159.8405 44.9838 168.2545 44.2773 -70.5794 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00057 0.00164 0.00244 0.00289 0.00570 0.00695 0.00734 0.01076 0.01240 0.01637 0.01786 0.02049 0.02079 0.02247 0.02718 0.02988 0.03239 0.03693 0.03709 0.03812 0.03818 0.03871 0.04069 0.04194 0.04560 0.04574 0.04636 0.05059 0.05409 0.05745 0.05987 0.06010 0.06019 0.06131 0.06547 0.07103 0.07314 0.07555 0.07585 0.07688 0.08057 0.08760 0.09237 0.09293 0.10280 0.10529 0.10806 0.11959 0.13449 0.13610 0.13850 0.14727 0.15613 0.16764 0.18539 0.19279 0.19645 0.20256 0.22033 0.22331 0.22789 0.24213 0.24360 0.24971 0.26056 0.26338 0.26751 0.27432 0.27565 0.27794 0.30022 0.32467 0.32631 0.32689 0.32710 0.32849 0.33093 0.33439 0.33499 0.33525 0.33581 0.33641 0.33964 0.34038 0.34542 0.35228 0.35645 0.36052 0.36064 0.38285 0.39763 0.42446 0.46717 0.49677 0.50232 0.60619 Angle between quadratic step and forces= 74.73 degrees. 1 2 0.00020484 0.00000004 0.00000004 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 2.03541 2.60065 2.55718 2.57793 2.96630 2.46997 2.76569 2.45400 1.91512 2.05323 2.05663 2.05657 2.94079 2.94511 2.93156 2.06992 2.94496 2.93176 2.07319 2.94645 2.90248 2.06964 2.07354 2.07394 2.06940 2.90314 2.90280 2.06950 2.07296 2.90312 2.07422 2.06925 2.06722 2.05944 2.05903 2.06732 2.28893 2.13376 1.86050 1.78816 2.30983 2.18519 1.95645 2.23417 2.09257 1.82012 1.99954 2.22038 2.06325 1.87923 1.90053 1.89863 1.92632 1.92698 1.93099 2.13914 2.15666 1.98532 1.89134 1.99397 1.83458 1.87798 1.99866 1.87075 1.89174 2.00872 1.83082 1.87174 2.00043 1.86462 2.01184 1.90414 1.88079 1.91118 1.89857 1.85034 1.88455 1.89856 2.01043 1.85042 1.89811 1.91493 2.01278 1.90420 1.87979 1.91136 1.89764 1.85107 2.00970 1.88581 1.89806 1.89748 1.91533 1.85072 1.99501 1.89502 1.91696 1.89345 1.91671 1.83997 1.99236 1.91851 1.89462 1.91715 1.89327 1.84151 -3.13731 0.00015 0.00080 3.13826 3.13657 -0.00504 -0.00192 3.13965 0.00054 3.13725 -3.13731 -0.00060 0.02514 3.09328 -3.12140 -0.05325 0.00218 -3.13940 3.09483 -1.09955 1.00629 -0.04678 2.04203 -2.13532 -0.00167 -3.13885 -2.19064 -0.09745 1.94831 1.01781 3.11099 -1.12643 2.19392 0.09885 -1.94487 -1.01530 -3.11036 1.12910 -0.87556 -3.03369 1.24798 -3.03985 1.08520 -0.91631 1.16576 -0.99237 -2.99388 -1.21703 3.06544 0.90781 2.99257 0.99185 -1.16578 0.91093 -1.08979 3.03577 0.87018 3.02928 -1.25204 3.04881 -1.07528 0.92659 -1.16775 0.99135 2.99321 -0.91460 1.20989 -3.07182 1.15795 -3.00075 -0.99927 -3.05459 -0.93011 1.07136 0.77690 2.89319 -1.38635 2.93131 -1.23559 0.76806 -1.33703 0.77926 2.78291 -0.78390 1.37918 -2.89790 1.33360 -2.78650 -0.78040 -2.93285 -0.76977 1.23633 -0.77455 -2.89170 1.38884 -2.92987 1.23616 -0.76649 1.33802 -0.77914 -2.78179 0.78853 -1.37528 2.90328 -1.32963 2.78974 0.78512 2.93659 0.77278 -1.23184 -0.00002 -0.00005 -0.00003 -0.00003 -0.00001 -0.00007 0.00001 -0.00007 -0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00002 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 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0.00000 0.00003 0.00001 -0.00001 -0.00003 0.00001 -0.00000 0.00002 0.00003 -0.00003 0.00000 0.00000 0.00002 0.00004 -0.00001 -0.00003 -0.00001 0.00002 -0.00001 0.00003 0.00000 -0.00003 -0.00002 -0.00001 -0.00003 0.00001 0.00001 0.00002 0.00001 0.00001 -0.00004 -0.00001 0.00001 0.00002 0.00001 -0.00001 -0.00003 0.00002 0.00001 0.00001 0.00001 -0.00002 0.00002 -0.00004 0.00002 0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00003 0.00007 0.00001 0.00005 -0.00003 -0.00011 -0.00001 -0.00009 -0.00001 -0.00008 -0.00004 -0.00012 -0.00025 -0.00029 -0.00020 -0.00024 0.00001 0.00008 -0.00037 -0.00036 -0.00035 -0.00045 -0.00044 -0.00044 -0.00000 0.00006 -0.00001 -0.00001 0.00001 0.00003 0.00002 0.00004 0.00003 0.00001 0.00002 -0.00000 -0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00000 0.00000 0.00001 0.00003 0.00004 -0.00008 -0.00007 -0.00005 -0.00009 -0.00008 -0.00006 -0.00005 -0.00004 -0.00002 -0.00004 -0.00007 -0.00006 -0.00004 -0.00006 -0.00006 -0.00007 -0.00010 -0.00010 -0.00001 0.00003 0.00002 0.00002 0.00005 0.00005 -0.00000 0.00003 0.00003 -0.00002 -0.00002 -0.00002 -0.00006 -0.00007 -0.00006 -0.00004 -0.00005 -0.00004 0.00003 0.00004 0.00004 0.00006 0.00007 0.00007 0.00008 0.00009 0.00009 0.00005 0.00006 0.00005 0.00009 0.00010 0.00009 0.00008 0.00009 0.00007 -0.00001 -0.00001 -0.00002 -0.00004 -0.00004 -0.00005 -0.00007 -0.00007 -0.00008 2.03534 2.60056 2.55716 2.57791 2.96625 2.46982 2.76572 2.45386 1.91512 2.05320 2.05660 2.05653 2.94072 2.94503 2.93156 2.06989 2.94497 2.93176 2.07315 2.94645 2.90245 2.06960 2.07352 2.07392 2.06937 2.90311 2.90278 2.06947 2.07293 2.90309 2.07420 2.06921 2.06720 2.05940 2.05899 2.06730 2.28895 2.13375 1.86048 1.78817 2.30984 2.18517 1.95644 2.23413 2.09261 1.82018 1.99951 2.22039 2.06328 1.87925 1.90052 1.89860 1.92632 1.92698 1.93101 2.13916 2.15663 1.98532 1.89134 1.99398 1.83462 1.87797 1.99862 1.87074 1.89176 2.00871 1.83085 1.87174 2.00040 1.86460 2.01183 1.90410 1.88080 1.91120 1.89859 1.85035 1.88457 1.89852 2.01042 1.85042 1.89813 1.91494 2.01277 1.90417 1.87980 1.91137 1.89765 1.85107 2.00968 1.88583 1.89802 1.89750 1.91534 1.85073 1.99503 1.89501 1.91695 1.89345 1.91671 1.83998 1.99237 1.91851 1.89461 1.91715 1.89326 1.84152 -3.13728 0.00022 0.00081 3.13831 3.13654 -0.00515 -0.00193 3.13956 0.00053 3.13717 -3.13735 -0.00071 0.02489 3.09300 -3.12160 -0.05349 0.00219 -3.13932 3.09446 -1.09990 1.00593 -0.04723 2.04158 -2.13576 -0.00167 -3.13879 -2.19065 -0.09747 1.94832 1.01783 3.11101 -1.12638 2.19395 0.09886 -1.94485 -1.01530 -3.11038 1.12909 -0.87557 -3.03368 1.24800 -3.03988 1.08520 -0.91631 1.16577 -0.99234 -2.99384 -1.21711 3.06536 0.90776 2.99248 0.99177 -1.16583 0.91089 -1.08983 3.03576 0.87014 3.02922 -1.25210 3.04877 -1.07534 0.92653 -1.16783 0.99125 2.99311 -0.91460 1.20991 -3.07180 1.15798 -3.00070 -0.99922 -3.05460 -0.93008 1.07139 0.77688 2.89316 -1.38637 2.93124 -1.23566 0.76799 -1.33707 0.77922 2.78287 -0.78387 1.37922 -2.89786 1.33366 -2.78643 -0.78033 -2.93277 -0.76968 1.23643 -0.77450 -2.89164 1.38888 -2.92978 1.23626 -0.76640 1.33809 -0.77905 -2.78171 0.78852 -1.37529 2.90326 -1.32967 2.78970 0.78507 2.93653 0.77271 -1.23192 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000073 0.000009 0.001051 0.000205 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.285107e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 1 3 3 4 4 5 6 8 8 8 12 12 13 13 13 14 14 14 15 15 15 17 17 17 18 18 18 20 20 20 21 21 26 26 2 3 4 6 12 5 8 6 7 9 10 11 13 14 15 16 17 18 19 20 21 22 23 24 25 26 21 27 28 26 29 30 31 32 33 34 1.0771 1.3762 1.3532 1.3642 1.5697 1.3071 1.4635 1.2986 1.0134 1.0865 1.0883 1.0883 1.5562 1.5585 1.5513 1.0954 1.5584 1.5514 1.0971 1.5592 1.5359 1.0952 1.0973 1.0975 1.0951 1.5363 1.5361 1.0951 1.097 1.5363 1.0976 1.095 1.0939 1.0898 1.0896 1.094 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 2 2 3 1 1 6 1 1 5 4 3 3 5 4 4 4 9 9 10 3 3 13 12 12 12 15 15 16 12 12 12 18 18 19 13 13 13 21 21 22 13 13 13 24 24 25 14 14 14 21 21 27 14 14 14 26 26 29 15 15 15 18 18 31 17 17 17 20 20 33 1 1 1 3 3 3 4 4 4 5 6 6 6 8 8 8 8 8 8 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 17 17 17 17 17 17 18 18 18 18 18 18 20 20 20 20 20 20 21 21 21 21 21 21 26 26 26 26 26 26 3 4 4 6 12 12 5 8 8 6 5 7 7 9 10 11 10 11 11 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 21 27 28 27 28 28 26 29 30 29 30 30 18 31 32 31 32 32 20 33 34 33 34 34 131.1457 122.2553 106.5986 102.4543 132.3433 125.202 112.0965 128.0083 119.8952 104.2851 114.5653 127.2187 118.2154 107.6722 108.8923 108.7837 110.3699 110.4079 110.6375 122.5636 123.5677 113.7502 108.366 114.246 105.1138 107.6002 114.5145 107.1861 108.3886 115.0913 104.8982 107.2428 114.6162 106.8347 115.2701 109.099 107.7613 109.5028 108.7799 106.0168 107.977 108.7797 115.1889 106.0211 108.7537 109.7172 115.3238 109.1027 107.7038 109.5129 108.7269 106.0582 115.1472 108.0489 108.7508 108.7177 109.7401 106.0384 114.3059 108.5766 109.8337 108.4868 109.8196 105.4223 114.1537 109.9224 108.5538 109.8447 108.4764 105.511 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 2 2 4 4 2 2 3 3 1 1 12 12 1 1 6 6 1 8 1 1 1 5 5 5 4 4 3 3 3 14 14 14 3 3 3 13 13 13 12 12 12 16 16 16 17 17 17 12 12 12 15 15 15 16 16 16 12 12 12 19 19 19 20 20 20 12 12 12 18 18 18 19 19 19 13 13 13 22 22 22 23 23 23 13 13 13 24 24 24 25 25 25 14 14 14 27 27 27 28 28 28 14 14 14 29 29 29 30 30 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 3 3 3 3 4 4 4 4 6 6 6 6 12 12 12 12 5 5 8 8 8 8 8 8 6 6 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 26 26 26 26 26 26 26 26 26 21 21 21 21 21 21 21 21 21 26 26 26 26 26 26 26 26 6 12 6 12 5 8 5 8 5 7 5 7 13 14 13 14 6 6 9 10 11 9 10 11 3 7 15 16 17 15 16 17 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 21 27 28 21 27 28 21 27 28 26 29 30 26 29 30 26 29 30 18 31 32 18 31 32 18 31 32 20 33 34 20 33 34 20 33 34 15 31 32 15 31 32 15 31 32 17 33 34 17 33 34 17 33 -179.7545 0.0085 0.0458 179.8088 179.7121 -0.289 -0.11 179.8889 0.0308 179.7514 -179.7547 -0.0342 1.4405 177.2322 -178.8428 -3.0511 0.1248 -179.8743 177.3206 -62.9994 57.6561 -2.6805 116.9995 -122.3451 -0.0956 -179.8431 -125.5143 -5.5836 111.6302 58.3161 178.2467 -64.5395 125.7022 5.6636 -111.4328 -58.1722 -178.2108 64.6928 -50.166 -173.8177 71.5042 -174.1708 62.1775 -52.5007 66.7929 -56.8588 -171.537 -69.7304 175.6367 52.0139 171.4616 56.8286 -66.7941 52.1927 -62.4402 173.9371 49.8578 173.5651 -71.7365 174.6838 -61.6089 53.0895 -66.9074 56.7999 171.4983 -52.4025 69.3214 -176.0025 66.3458 -171.9303 -57.2542 -175.0154 -53.2915 61.3846 44.5131 165.7675 -79.432 167.9515 -70.7941 44.0064 -76.606 44.6484 159.4489 -44.9144 79.0211 -166.0376 76.4097 -159.6548 -44.7135 -168.0401 -44.1046 70.8367 -44.3782 -165.6822 79.5744 -167.8692 70.8268 -43.9166 76.6627 -44.6413 -159.3847 45.1795 -78.7977 166.3456 -76.1823 159.8405 44.9838 168.2545 44.2773 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1.077092 0.000000 1.376205 2.237120 0.000000 1.353204 2.132377 2.188397 0.000000 2.206853 3.218312 2.240604 1.307050 0.000000 2.136514 3.202081 1.364182 2.057272 1.298600 0.000000 3.130025 4.180746 2.135532 3.012499 1.989433 1.013438 0.000000 2.532225 2.839613 3.622206 1.463542 2.399416 3.455732 4.340394 0.000000 3.363485 3.849766 4.222285 2.070736 2.447316 3.704359 4.423777 1.086524 0.000000 2.866787 2.945152 4.036664 2.087550 3.080849 4.028177 4.929990 1.088321 1.785546 0.000000 2.833867 2.881225 4.024332 2.086157 3.110165 4.044023 4.954356 1.088289 1.785932 1.789893 0.000000 2.695927 3.161543 1.569697 3.740281 3.736283 2.606483 2.921017 5.142170 5.789078 5.473944 5.452866 0.000000 3.347365 3.304749 2.741398 4.637887 4.976101 4.010716 4.454818 5.870595 6.696981 6.050827 6.018039 1.556199 0.000000 4.079026 4.683098 2.756464 4.892502 4.514444 3.223700 3.016254 6.350591 6.832195 6.738711 6.748581 1.558483 2.608487 0.000000 4.481385 4.426933 3.812090 5.723168 5.981879 4.959457 5.263612 6.950990 7.747828 7.273882 6.938813 2.519855 1.551315 3.023165 0.000000 2.994406 2.620572 2.871437 4.346961 4.963498 4.233297 4.880020 5.394465 6.325581 5.496007 5.426395 2.240883 1.095356 3.580047 2.152672 0.000000 4.278575 4.223346 3.655476 5.505119 5.786265 4.800750 5.139888 6.711840 7.525235 6.690745 7.022398 2.472864 1.558407 3.026942 2.615613 2.153416 0.000000 5.047515 5.523488 3.824576 5.931359 5.610085 4.356703 4.133783 7.358878 7.866141 7.851323 7.577061 2.522152 3.022959 1.551419 2.580872 4.016349 3.673341 0.000000 4.286162 5.080359 2.910853 4.815082 4.156369 2.878264 2.350300 6.269387 6.582495 6.740105 6.750795 2.254458 3.587502 1.097087 4.019892 4.463044 4.021209 2.149312 0.000000 4.861990 5.355774 3.662621 5.714262 5.394164 4.168893 3.969534 7.126137 7.639576 7.306850 7.646820 2.471731 3.025287 1.559193 3.676100 4.014163 2.579094 2.617853 2.150694 0.000000 5.408198 5.595374 4.421192 6.514150 6.478721 5.296553 5.307792 7.863677 8.531045 8.267577 7.950045 2.959382 2.607668 2.608675 1.535926 3.513833 3.245088 1.536097 3.513162 3.249767 0.000000 5.232410 4.988253 4.726443 6.534491 6.918652 5.948312 6.304688 7.674946 8.543040 7.907292 7.604569 3.471545 2.172069 3.989317 1.095204 2.484759 2.830489 3.503247 5.031980 4.370836 2.163728 0.000000 4.294943 4.217281 3.779517 5.464219 5.776049 4.873369 5.243655 6.609807 7.392980 7.047474 6.454077 2.818021 2.156179 3.498843 1.097271 2.402065 3.528166 2.953463 4.333693 4.468830 2.155967 1.751181 0.000000 3.941498 3.859676 3.517466 5.083865 5.440057 4.606257 5.039450 6.191241 7.005980 6.024349 6.601881 2.750178 2.165371 3.505589 3.528727 2.403616 1.097484 4.467926 4.337175 2.949461 4.252566 3.776692 4.299450 0.000000 5.058338 4.806715 4.599739 6.343290 6.749415 5.815783 6.201126 7.457985 8.340743 7.375129 7.678089 3.435896 2.174082 3.991359 2.826995 2.481825 1.095081 4.366120 5.032413 3.503992 3.578122 2.600709 3.772735 1.751303 0.000000 5.207395 5.403508 4.259190 6.284540 6.261559 5.117539 5.159437 7.610392 8.288402 7.655708 8.036325 2.910809 2.612794 2.612848 3.245743 3.514506 1.536277 3.243285 3.513653 1.536268 3.124743 3.581393 4.252289 2.156094 2.166685 0.000000 6.028352 6.558674 4.742690 6.835785 6.379513 5.103219 4.700457 8.282653 8.720613 8.777020 8.557334 3.473694 3.988004 2.172156 3.503113 5.028138 4.365947 1.095133 2.476466 2.832604 2.163955 4.290363 3.945619 5.170869 5.015939 3.576416 0.000000 4.954462 5.487423 3.794895 5.710596 5.339725 4.174050 3.939828 7.091941 7.534010 7.716487 7.220074 2.821163 3.499936 2.155289 2.953064 4.330183 4.467450 1.096961 2.399938 3.529144 2.155204 3.944832 2.913009 5.193000 5.170082 4.250223 1.751355 0.000000 4.637421 5.203479 3.521840 5.333662 4.961908 3.847787 3.655683 6.688744 7.140427 6.779216 7.338024 2.745396 3.498895 2.167111 4.466327 4.321744 2.947124 3.531674 2.407649 1.097631 4.255278 5.170999 5.189618 2.903269 3.941492 2.155730 3.781767 4.301138 0.000000 5.871218 6.416844 4.609597 6.644099 6.184689 4.938029 4.549416 8.072553 8.511720 8.291312 8.614631 3.435677 3.992077 2.174338 4.373495 5.028439 3.504433 2.832427 2.470407 1.094998 3.588572 5.026298 5.175943 3.942827 4.296238 2.166907 2.606727 3.775828 1.751555 0.000000 6.145005 6.302962 5.215240 7.213689 7.174207 6.032508 6.017063 8.523314 9.173625 9.005681 8.506449 3.870568 3.514080 3.513869 2.150877 4.278523 4.270719 2.149866 4.275407 4.274884 1.093928 2.549404 2.372523 5.292313 4.475734 4.178754 2.548600 2.370185 5.294921 4.485990 0.000000 6.095683 6.243127 5.093408 7.239063 7.201145 5.983987 5.954546 8.600935 9.288449 8.908922 8.755045 3.540212 3.014246 3.016312 2.163932 3.962296 3.116182 2.163904 3.960714 3.122859 1.089807 2.398582 3.037663 4.182688 3.279052 2.683047 2.398171 3.036759 4.187783 3.292873 1.737363 0.000000 5.985224 6.137365 5.004781 7.110659 7.078573 5.883538 5.869169 8.457624 9.149821 8.564528 8.801631 3.512079 3.016110 3.013101 3.115443 3.962866 2.165205 3.109420 3.955238 2.164212 2.679077 3.281748 4.180970 3.038914 2.404214 1.089590 3.271103 4.175584 3.038387 2.404209 3.606293 1.920376 0.000000 5.850430 6.018659 4.987322 6.867869 6.847712 5.771589 5.800558 8.133095 8.797335 8.056079 8.641964 3.809984 3.520442 3.520596 4.270861 4.279343 2.150929 4.268390 4.278139 2.149920 4.178235 4.478260 5.291801 2.372532 2.552679 1.093981 4.472978 5.289647 2.372248 2.550063 5.204615 3.608896 1.738256 0.000000 1.2353748 0.3407262 0.3308497 1 -619.489055872 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111111111111111 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 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 2.24D-14 1.00D-09 XBig12= 6.44D+01 2.35D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 2.24D-14 1.00D-09 XBig12= 7.85D+00 7.46D-01. 102 vectors produced by pass 2 Test12= 2.24D-14 1.00D-09 XBig12= 1.44D-01 4.07D-02. 102 vectors produced by pass 3 Test12= 2.24D-14 1.00D-09 XBig12= 1.04D-03 3.61D-03. 102 vectors produced by pass 4 Test12= 2.24D-14 1.00D-09 XBig12= 8.08D-06 4.00D-04. 102 vectors produced by pass 5 Test12= 2.24D-14 1.00D-09 XBig12= 4.78D-08 2.17D-05. 102 vectors produced by pass 6 Test12= 2.24D-14 1.00D-09 XBig12= 2.76D-10 1.59D-06. 29 vectors produced by pass 7 Test12= 2.24D-14 1.00D-09 XBig12= 1.43D-12 1.13D-07. 3 vectors produced by pass 8 Test12= 2.24D-14 1.00D-09 XBig12= 8.00D-15 7.44D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 746 with 105 vectors. Isotropic polarizability for W= 0.000000 167.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. alpha 51 52 53 54 55 56 57 58 59 60 O O O O O V V V V V -0.461058 -0.453215 -0.415612 -0.410179 -0.402870 -0.079970 -0.051407 -0.009402 0.003740 0.011565 1.371015 1.332957 1.244056 1.399600 1.340571 1.693833 1.605358 0.203760 0.229867 0.169547 6.167123621673D+02 PT163273.600S 2021-03-22T18:54:14.000 -10.41306 -10.32861 -10.32695 -10.32439 -10.32298 -10.32056 -10.31647 -10.31630 -10.31388 -6.91637 -1.36529 -1.16891 -1.04663 -0.98177 -0.96360 -0.91694 -0.91067 -0.87350 -0.83491 -0.82593 -0.81623 -0.77016 -0.71939 -0.71585 -0.71396 -0.69704 -0.67534 -0.64899 -0.63667 -0.62277 -0.61493 -0.59625 -0.57955 -0.56910 -0.56083 -0.54902 -0.54258 -0.54092 -0.52782 -0.50846 -0.48767 -0.48215 -0.47820 -0.47053 -0.46474 -0.46106 -0.45321 -0.41561 -0.41018 -0.40287 -0.07997 -0.05141 -0.00940 0.00374 0.01156 0.01433 0.02192 0.02984 0.03092 0.03284 0.04114 0.04300 0.04735 0.05115 0.05313 0.06233 0.06584 0.06626 0.06929 0.07319 0.07422 0.08232 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6D+1 6D-1 6D+2 6D-2 19 H 1S 2S 3S 4S 5PX 5PY 5PZ 20 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 21 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 22 H 1S 2S 3S 4S 5PX 5PY 5PZ 23 H 1S 2S 3S 4S 5PX 5PY 5PZ 24 H 1S 2S 3S 4S 5PX 5PY 5PZ 25 H 1S 2S 3S 4S 5PX 5PY 5PZ 26 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 27 H 1S 2S 3S 4S 5PX 5PY 5PZ 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 33 H 1S 2S 3S 4S 5PX 5PY 5PZ 34 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 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 H 1S|2S|3S|4S|5PX|5PY|5PZ|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 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|5 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|6 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|7 H 1S|2S|3S|4S|5PX|5PY|5PZ|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 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|13 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|14 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|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 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|18 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|19 H 1S|2S|3S|4S|5PX|5PY|5PZ|20 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|21 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|22 H 1S|2S|3S|4S|5PX|5PY|5PZ|23 H 1S|2S|3S|4S|5PX|5PY|5PZ|24 H 1S|2S|3S|4S|5PX|5PY|5PZ|25 H 1S|2S|3S|4S|5PX|5PY|5PZ|26 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|27 H 1S|2S|3S|4S|5PX|5PY|5PZ|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|33 H 1S|2S|3S|4S|5PX|5PY|5PZ|34 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10445 0.88453 0.19890 0.21000 0.22860 0.76511 0.48035 0.49409 0.50804 0.48231 0.23560 0.21056 0.17537 0.02866 0.02198 0.05321 0.03203 0.01644 0.01764 0.02084 0.01124 0.00673 0.26536 0.46897 -0.01454 -0.08444 0.00526 0.00549 0.01534 1.10455 0.88445 0.20798 0.22176 0.19760 0.76709 0.50305 0.52364 0.46756 0.52523 0.28292 0.24735 0.09072 0.43239 0.20113 0.20658 0.10772 0.02853 0.01455 0.01432 0.00775 0.00962 1.09541 0.89594 0.27044 0.26803 0.24820 0.87396 0.61984 0.61553 0.57646 0.61523 0.42912 0.39464 0.25446 -0.32067 -0.06540 -0.07352 -0.09624 0.01214 0.01364 0.01521 0.00747 0.00621 1.09593 0.89535 0.22334 0.22022 0.29045 0.93796 0.52593 0.52142 0.64962 0.82756 0.27299 0.22577 0.23960 -0.22808 0.04026 0.05050 0.04785 0.01360 0.01287 0.01492 0.01147 0.00843 1.09535 0.89585 0.26512 0.26133 0.26919 0.86826 0.61136 0.60364 0.61455 0.62881 0.40132 0.36190 0.31569 -0.31789 0.02990 0.05226 0.03701 0.00937 0.01060 0.01267 0.00742 0.00714 0.26032 0.37335 -0.10417 -0.00387 0.01127 0.01276 0.01372 1.10436 0.88488 0.20544 0.19281 0.24018 0.74300 0.50278 0.47816 0.56591 0.51442 0.23891 0.19520 0.35386 0.09113 -0.00194 -0.00114 0.00374 0.01237 0.00640 0.00609 0.01057 0.01954 0.26794 0.46452 0.00920 -0.00106 0.00436 0.00422 0.01373 0.26871 0.46633 0.01170 -0.00409 0.01160 0.00393 0.00673 0.26870 0.46690 0.01633 -0.00327 0.00503 0.01043 0.00682 1.13276 0.85331 0.10188 0.13659 0.22764 0.66135 0.22802 0.29210 0.45450 0.30413 0.01654 0.01678 0.04083 -0.09886 -0.02643 -0.02499 -0.14345 0.02849 0.02441 0.03079 0.01629 0.01580 1.10431 0.88492 0.20257 0.20412 0.23072 0.71880 0.49791 0.49491 0.54276 0.51349 0.28526 0.33166 0.31236 -0.57913 -0.05886 -0.03305 -0.02758 0.01234 0.00848 0.00882 0.01171 0.01456 1.10431 0.88492 0.20833 0.21499 0.21338 0.71913 0.51064 0.52051 0.50055 0.51335 0.26896 0.30742 0.36599 -0.75657 0.00610 0.00039 0.04894 0.01740 0.00781 0.00664 0.01026 0.01387 1.10437 0.88495 0.20113 0.21455 0.21641 0.73384 0.49644 0.51174 0.51224 0.49063 0.20178 0.30847 0.35146 0.39240 0.00102 -0.00127 0.08687 0.01746 0.00953 0.00464 0.01610 0.01096 0.27438 0.47978 0.06001 -0.06193 0.00620 0.00868 0.00773 1.10439 0.88494 0.21365 0.20051 0.21673 0.73434 0.50918 0.49696 0.51271 0.49936 0.31413 0.19933 0.35760 0.35188 0.01690 -0.02093 0.06493 0.01717 0.00346 0.01094 0.01688 0.01010 1.10437 0.88495 0.20233 0.21938 0.21038 0.73391 0.49320 0.51630 0.51090 0.49126 0.24844 0.36812 0.24222 0.33955 0.04709 0.08447 -0.04817 0.01289 0.01185 0.01180 0.00930 0.01284 0.27448 0.48459 0.08164 -0.02585 0.00469 0.00534 0.01272 1.10439 0.88493 0.21597 0.20418 0.21060 0.73442 0.51266 0.49463 0.51128 0.50020 0.33419 0.28798 0.24623 0.36444 0.05454 0.04310 -0.04562 0.01282 0.01259 0.01113 0.01192 0.01007 1.10432 0.88495 0.21493 0.21709 0.20591 0.73064 0.51052 0.51571 0.50503 0.48270 0.34567 0.31366 0.21677 -0.00621 0.05103 -0.05000 -0.07484 0.01506 0.00845 0.01274 0.01402 0.00727 0.27274 0.47869 0.03648 -0.00932 0.00428 0.00475 0.01261 0.27359 0.48360 0.04073 -0.00938 0.00512 0.01141 0.00480 0.27362 0.48226 0.04284 -0.00603 0.01206 0.00440 0.00482 0.27236 0.47700 0.03461 -0.01030 0.00465 0.00434 0.01267 1.10432 0.88493 0.22098 0.21134 0.20569 0.73125 0.51974 0.50718 0.50463 0.47727 0.35598 0.29938 0.21562 -0.07319 0.01953 0.02786 -0.06977 0.01502 0.01064 0.01044 0.00774 0.01353 0.27275 0.47829 0.03538 -0.01478 0.00652 0.00965 0.00545 0.27369 0.48359 0.04173 0.00019 0.00563 0.00990 0.00582 0.27359 0.48285 0.04149 0.00366 0.01099 0.00449 0.00581 0.27237 0.47611 0.03273 -0.01167 0.00692 0.00922 0.00550 0.27311 0.47936 0.02955 -0.02892 0.01171 0.00542 0.00470 0.27582 0.47998 0.05717 0.01148 0.00496 0.01174 0.00576 0.27566 0.47871 0.05925 0.00534 0.01147 0.00526 0.00577 0.27294 0.47925 0.02946 -0.03205 0.00797 0.00923 0.00468 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 C H C N N N H C H H H B C C C H C C H C C H H H H C H H H H H H H H -0.186695 0.338570 -1.046475 0.343898 0.102042 -0.040817 0.436627 -0.366658 0.237095 0.235091 0.229056 0.711529 0.318934 0.312700 -0.765719 0.225156 -0.715137 -0.707382 0.162395 -0.716667 -0.225427 0.199770 0.190129 0.186033 0.204669 -0.200114 0.206747 0.179453 0.177123 0.208825 0.225081 0.153092 0.158539 0.228537 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 3 4 5 6 8 12 13 14 15 17 18 20 21 26 C C N N N C B C C C C C C C C 0.151875 -1.046475 0.343898 0.102042 0.395810 0.334584 0.711529 0.544091 0.475095 -0.375819 -0.324436 -0.321182 -0.330720 0.152746 0.186962 1.00000 163.189 -26.958 172.343 9.104 -9.550 167.295 154.708 -17.385 161.570 3.040 -2.523 169.038 -0.0008 -0.0007 -0.0006 14.3266 22.5174 25.8931 37.8937 60.4762 88.7964 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 37.0917 59.3244 88.6805 93.0139 104.5637 139.8917 216.7472 223.7685 253.7444 293.3906 309.5348 343.5274 356.1531 376.5123 444.5241 493.7457 566.8000 587.4384 636.6437 700.3808 706.6926 736.8475 740.1835 781.4988 782.5554 785.2984 834.9104 854.0538 884.0722 899.1028 920.1905 933.1229 940.9089 949.7440 1018.2001 1019.8798 1076.7264 1087.9463 1091.2470 1092.3297 1099.4260 1115.1652 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