Gaussian 16 GINC-IRENE3254 ZOUBRITL QHBcyclo-TS1 init DZ ES64L-G16RevC.01 15-Apr-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RwB97XD GenECP FOpt # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSymm Opt=(MaxStep=10,ModRedundant) Pop=(Regular,Orbitals=20) 148.9167 0 1 AuxInfo=1/0/N:1,18,16,17,14,15,2,4,13,7,6,5/E:(3,4)(5,6)/CRV:7.3,8.3,9.4,11.2/rA:28nCC3HC3NN2NHHHHHB4CCCCCHHHHHHHHHH/rB:;s2;s2;s1s2;s5;s4s6;s7;;s1;s1;s1;s4s9;s13;s13;s14;s15;s16s17;s16;s16;s17;s17;s18;s18;s15;s15;s14;s14;/rC:1.6932,-.5425,-.0878;-.5174,-1.6827,.3699;-.0928,-2.6708,.4245;-1.8008,-1.2099,.4982;.2566,-.5888,.1313;-.4558,.5219,.1027;-1.6782,.1318,.3233;-2.9577,.313,.4866;-3.802,-.2093,.6688;1.9451,-1.0928,-.9941;1.9773,.5012,-.1985;2.2076,-.9772,.7686;-3.3506,-1.5516,.7627;-4.1404,-2.2761,-.4594;-3.7423,-1.949,2.2895;-5.6326,-2.401,-.0949;-5.2719,-2.1044,2.3961;-5.8937,-2.9719,1.3002;-6.1475,-3.0091,-.8525;-6.0872,-1.4015,-.1438;-5.5337,-2.5043,3.3862;-5.7276,-1.1058,2.3388;-6.9741,-3.0452,1.4654;-5.5103,-3.9967,1.3666;-3.4278,-1.1931,2.9784;-3.2618,-2.8595,2.581;-4.0568,-1.7097,-1.3633;-3.7304,-3.2447,-.6561; /ccc/products/gaussian-16-C.01/system/default/g16/g16 Output=QHBcyclo-TS1.log NProcShared=64 Mem=60GB Chk=QHBcyclo-TS1_init_DZ.chk # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSym 1/6=300,8=10,18=120,19=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 QHBcyclo-TS1 init DZ Add virtual bond connecting atoms H9 and H8 Dist= 1.91D+00. The following ModRedundant input section has been read: B 9 13 F B 8 9 F B 7 8 F 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 1 1 1 1 2 2 2 4 4 5 6 7 8 9 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 5 10 11 12 3 4 5 7 13 6 7 8 9 13 14 15 16 27 28 17 25 26 18 19 20 18 21 22 23 24 1.454 1.0898 1.0873 1.0895 1.0768 1.3737 1.3611 1.3586 1.6089 1.3198 1.3019 1.3025 1.0094 1.4193 1.6255 1.6256 1.5412 1.07 1.07 1.5412 1.07 1.07 1.5298 1.0995 1.0992 1.5298 1.0995 1.0992 1.0954 1.0962 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|Frozen|Frozen|Frozen|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 10 10 11 3 3 4 2 2 7 1 1 2 5 4 8 4 4 4 9 9 14 13 13 13 16 16 27 13 13 13 17 17 25 14 14 14 18 18 19 15 15 15 18 18 21 16 16 16 17 17 23 1 1 1 1 1 1 2 2 2 4 4 4 5 5 5 6 7 9 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 10 11 12 11 12 12 4 5 5 7 13 13 2 6 6 7 6 13 9 14 15 14 15 15 16 27 28 27 28 28 17 25 26 25 26 26 18 19 20 19 20 20 18 21 22 21 22 22 17 23 24 23 24 24 109.7309 107.7031 109.5947 109.8548 110.0651 109.8556 132.7982 121.4774 105.7244 104.0968 147.3722 108.5308 127.87 120.2152 111.9135 104.5357 113.7297 103.6007 95.4338 116.0469 116.0042 102.5501 102.5152 118.6891 109.1954 111.1755 110.8279 108.5618 109.9445 107.0907 109.1955 111.1733 110.8416 108.5636 109.9397 107.0817 114.2775 109.5881 108.4302 110.0055 108.0237 106.1776 114.268 109.5912 108.4369 110.0061 108.0227 106.1785 111.8569 109.3163 110.1473 109.3176 110.157 105.8616 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 11 11 12 12 3 3 5 5 3 3 4 4 2 13 2 2 2 7 7 7 1 2 5 8 8 8 4 4 4 9 9 9 15 15 15 4 4 4 9 9 9 14 14 14 13 13 13 27 27 27 28 28 28 13 13 13 25 25 25 26 26 26 14 14 14 19 19 19 20 20 20 15 15 15 21 21 21 22 22 22 1 1 1 1 1 1 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 6 9 9 9 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 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 5 5 5 5 5 5 4 4 4 4 5 5 5 5 7 7 13 13 13 13 13 13 6 6 7 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 2 6 2 6 2 6 7 13 7 13 1 6 1 6 6 6 9 14 15 9 14 15 7 7 4 4 14 15 16 27 28 16 27 28 16 27 28 17 25 26 17 25 26 17 25 26 18 19 20 18 19 20 18 19 20 18 21 22 18 21 22 18 21 22 17 23 24 17 23 24 17 23 24 16 23 24 16 23 24 16 23 24 63.1284 -116.4132 -177.3176 3.1407 -57.8402 122.6181 -179.9742 0.1937 0.0181 -179.814 0.3933 179.9663 -179.6001 -0.027 -0.0044 179.9002 179.9126 -73.263 73.1384 0.0842 106.9087 -106.6899 179.6339 0.0239 -0.0117 -0.1011 -118.3344 118.0793 -174.3716 -54.6135 64.3708 -71.8515 47.9067 166.8909 40.1661 159.9243 -81.0915 174.3473 54.5882 -64.3923 71.8608 -47.8984 -166.8789 -40.1761 -159.9352 81.0843 -48.4045 -172.3813 72.1319 -169.7626 66.2606 -49.2263 73.3883 -50.5885 -166.0753 48.4195 172.3927 -72.1142 169.7762 -66.2507 49.2425 -73.3872 50.5859 166.0791 59.989 -178.7937 -62.8751 -176.258 -55.0407 60.8779 -60.7733 60.4441 176.3627 -59.9953 178.7881 62.8633 176.2542 55.0376 -60.8872 60.7686 -60.448 -176.3728 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00338 0.00348 0.00423 0.00581 0.00936 0.01133 0.01315 0.01679 0.01811 0.02312 0.02348 0.02901 0.03185 0.03457 0.03714 0.04007 0.04298 0.04731 0.04780 0.04993 0.05459 0.05779 0.06604 0.07260 0.07610 0.07859 0.08104 0.08120 0.08195 0.08243 0.08311 0.08905 0.09231 0.09794 0.11613 0.12169 0.15459 0.15647 0.15981 0.16000 0.16003 0.16062 0.18780 0.20523 0.21626 0.21885 0.22949 0.23630 0.24989 0.25530 0.27320 0.28134 0.28514 0.28697 0.33703 0.33742 0.33773 0.33776 0.34105 0.34198 0.34836 0.34867 0.35127 0.36340 0.37147 0.37229 0.37231 0.37290 0.37742 0.39617 0.47308 0.48072 0.57955 0.62528 0.64424 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 -1.74159774e-07 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 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 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 2.74680 2.06163 2.05651 2.06115 2.03718 2.60010 2.57519 2.56963 3.04269 2.50135 2.46575 2.46146 1.90750 2.68208 3.04128 3.04132 2.90201 2.07411 2.08321 2.90192 2.07414 2.08319 2.89737 2.07432 2.07815 2.89733 2.07430 2.07817 2.07274 2.07851 1.91665 1.87874 1.91431 1.91767 1.91836 1.91773 2.31928 2.11871 1.84519 1.81517 2.57424 1.89378 2.23407 2.09315 1.95595 1.81870 1.98976 1.81347 1.66360 2.05036 2.05049 1.82169 1.82092 1.98635 1.94819 1.96543 1.87536 1.92652 1.89636 1.84722 1.94791 1.96525 1.87572 1.92662 1.89635 1.84727 1.95687 1.93851 1.90415 1.91322 1.89306 1.85462 1.95664 1.93863 1.90427 1.91326 1.89299 1.85466 1.96266 1.91702 1.90263 1.91708 1.90254 1.85889 1.09800 -2.03639 -3.09793 0.05086 -1.01194 2.13685 -3.14115 0.00167 0.00013 -3.14024 0.00625 3.14111 -3.13508 -0.00022 0.00000 3.14090 3.14153 -1.23514 1.23587 0.00119 1.90771 -1.90447 3.13569 0.00021 -0.00013 -0.00132 -2.09828 2.09557 -2.99692 -0.81850 1.20882 -1.18260 0.99582 3.02313 0.79142 2.96984 -1.28603 2.99639 0.81820 -1.20929 1.18248 -0.99571 -3.02320 -0.79200 -2.97019 1.28551 -0.89655 -3.04374 1.20079 -3.09651 1.03948 -0.99916 1.16839 -0.97880 -3.01745 0.89773 3.04489 -1.19946 3.09731 -1.03871 1.00012 -1.16748 0.97968 3.01851 1.03035 -3.11222 -1.08160 -3.09144 -0.95082 1.07979 -1.07344 1.06719 3.09780 -1.03099 3.11160 1.08101 3.09078 0.95019 -1.08040 1.07275 -1.06784 -3.09843 -0.00002 -0.00000 0.00000 0.00000 0.00000 -0.00005 0.00003 -0.00003 -0.00014 0.00004 0.00001 -0.00109 -0.00002 0.00065 0.00002 0.00002 0.00003 0.00003 -0.00001 0.00002 0.00003 -0.00001 -0.00002 -0.00000 0.00000 -0.00002 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00004 -0.00006 0.00006 0.00015 -0.00022 -0.00001 -0.00003 0.00005 -0.00005 0.00001 -0.00013 -0.00015 0.00004 0.00003 0.00005 0.00005 -0.00004 0.00002 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00001 -0.00002 -0.00000 0.00000 -0.00001 -0.00002 0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00002 -0.00001 -0.00000 -0.00001 -0.00001 0.00006 0.00006 0.00006 -0.00007 -0.00007 -0.00007 0.00000 0.00001 0.00001 -0.00006 -0.00006 -0.00006 0.00007 0.00007 0.00007 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00002 0.00000 -0.00000 0.00000 0.00000 0.00004 -0.00003 -0.00007 -0.00013 0.00003 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00005 0.00001 -0.00006 0.00015 0.00009 -0.00024 0.00002 0.00005 -0.00007 0.00016 -0.00018 0.00027 0.00012 -0.00002 -0.00004 -0.00005 -0.00001 0.00003 -0.00000 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2.07818 2.07275 2.07851 1.91659 1.87873 1.91431 1.91769 1.91838 1.91775 2.31929 2.11881 1.84508 1.81516 2.57421 1.89382 2.23402 2.09302 1.95612 1.81847 1.98994 1.81384 1.66346 2.05045 2.05048 1.82169 1.82099 1.98633 1.94824 1.96547 1.87529 1.92648 1.89634 1.84726 1.94798 1.96530 1.87561 1.92657 1.89633 1.84731 1.95691 1.93853 1.90411 1.91315 1.89313 1.85461 1.95668 1.93865 1.90422 1.91318 1.89307 1.85465 1.96262 1.91699 1.90267 1.91703 1.90260 1.85892 1.09725 -2.03697 -3.09870 0.05026 -1.01269 2.13628 -3.14111 0.00161 0.00045 -3.14001 0.00617 3.14086 -3.13540 -0.00070 -0.00008 3.14087 3.14141 -1.23532 1.23576 0.00097 1.90743 -1.90468 3.13596 0.00064 -0.00033 -0.00126 -2.09826 2.09559 -2.99709 -0.81865 1.20869 -1.18291 0.99553 3.02287 0.79118 2.96961 -1.28623 2.99654 0.81832 -1.20918 1.18277 -0.99545 -3.02296 -0.79173 -2.96996 1.28573 -0.89652 -3.04366 1.20091 -3.09654 1.03952 -0.99911 1.16834 -0.97879 -3.01741 0.89765 3.04476 -1.19963 3.09732 -1.03876 1.00004 -1.16745 0.97965 3.01846 1.03043 -3.11224 -1.08159 -3.09137 -0.95085 1.07980 -1.07337 1.06714 3.09779 -1.03104 3.11165 1.08102 3.09073 0.95024 -1.08039 1.07271 -1.06778 -3.09841 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000067 0.000012 0.001728 0.000346 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.676536e-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 1 1 1 1 2 2 2 4 4 5 6 7 8 9 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 5 10 11 12 3 4 5 7 13 6 7 8 9 13 14 15 16 27 28 17 25 26 18 19 20 18 21 22 23 24 1.4535 1.091 1.0883 1.0907 1.078 1.3759 1.3627 1.3598 1.6101 1.3237 1.3048 1.3026 1.0094 1.4193 1.6094 1.6094 1.5357 1.0976 1.1024 1.5356 1.0976 1.1024 1.5332 1.0977 1.0997 1.5332 1.0977 1.0997 1.0968 1.0999 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0011|-DE/DX = 0.0|-DE/DX = 0.0007|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 10 10 11 3 3 4 2 2 7 1 1 2 5 4 8 4 4 4 9 9 14 13 13 13 16 16 27 13 13 13 17 17 25 14 14 14 18 18 19 15 15 15 18 18 21 16 16 16 17 17 23 1 1 1 1 1 1 2 2 2 4 4 4 5 5 5 6 7 9 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 10 11 12 11 12 12 4 5 5 7 13 13 2 6 6 7 6 13 9 14 15 14 15 15 16 27 28 27 28 28 17 25 26 25 26 26 18 19 20 19 20 20 18 21 22 21 22 22 17 23 24 23 24 24 109.8162 107.6438 109.6816 109.8744 109.9139 109.8778 132.885 121.3934 105.7216 104.0016 147.4929 108.5054 128.0028 119.9285 112.0677 104.204 114.0051 103.9044 95.3175 117.477 117.4842 104.3752 104.3311 113.8095 111.6232 112.6109 107.4505 110.3813 108.6533 105.8381 111.6071 112.6003 107.4711 110.3872 108.6526 105.8406 112.1205 111.0684 109.0997 109.6196 108.4646 106.262 112.1074 111.075 109.1068 109.6217 108.4605 106.264 112.4523 109.8374 109.0124 109.8405 109.0073 106.5065 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 10 10 11 11 12 12 3 3 5 5 3 3 4 4 2 13 2 2 2 7 7 7 1 2 5 8 8 8 4 4 4 9 9 9 15 15 15 4 4 4 9 9 9 14 14 14 13 13 13 27 27 27 28 28 28 13 13 13 25 25 25 26 26 26 14 14 14 19 19 19 20 20 20 15 15 15 21 21 21 22 22 1 1 1 1 1 1 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 6 9 9 9 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 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 5 5 5 5 5 5 4 4 4 4 5 5 5 5 7 7 13 13 13 13 13 13 6 6 7 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 2 6 2 6 2 6 7 13 7 13 1 6 1 6 6 6 9 14 15 9 14 15 7 7 4 4 14 15 16 27 28 16 27 28 16 27 28 17 25 26 17 25 26 17 25 26 18 19 20 18 19 20 18 19 20 18 21 22 18 21 22 18 21 22 17 23 24 17 23 24 17 23 24 16 23 24 16 23 24 16 23 62.9107 -116.6768 -177.4983 2.9142 -57.9799 122.4326 -179.9749 0.0954 0.0072 -179.9224 0.3579 179.9721 -179.6268 -0.0125 0.0 179.9602 179.9962 -70.7683 70.8099 0.0682 109.3037 -109.1181 179.6615 0.0123 -0.0074 -0.0759 -120.2228 120.0674 -171.7107 -46.8967 69.26 -67.7579 57.0562 173.2128 45.3452 170.1592 -73.6841 171.6806 46.8795 -69.2872 67.7514 -57.0497 -173.2164 -45.378 -170.1792 73.6541 -51.3686 -174.3936 68.8004 -177.4169 59.5581 -57.2479 66.9438 -56.0813 -172.8872 51.4361 174.4592 -68.7242 177.463 -59.5138 57.3027 -66.8917 56.1315 172.948 59.0345 -178.3168 -61.9713 -177.1267 -54.478 61.8675 -61.5033 61.1454 177.4909 -59.0715 178.2815 61.9372 177.0888 54.4418 -61.9025 61.4643 -61.1827 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 (5D, 7F) 1 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 1 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 7 No pseudopotential on this center. 6 7 No pseudopotential on this center. 7 7 No pseudopotential on this center. 8 1 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 1 No pseudopotential on this center. 13 5 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 6 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 1 No pseudopotential on this center. 21 1 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 1 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 1 No pseudopotential on this center. 28 28 28 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 0 148.9167 AuxInfo=1/0/N:1,18,16,17,14,15,2,4,13,7,6,5/E:(3,4)(5,6)/CRV:7.3,8.3,9.4,11.2/rA:28nCC3HC3NN2NHHHHHB4CCCCCHHHHHHHHHH/rB:;s2;s2;s1s2;s5;s4s6;s7;;s1;s1;s1;s4s9;s13;s13;s14;s15;s16s17;s16;s16;s17;s17;s18;s18;s15;s15;s14;s14;/rC:1.6932,-.5425,-.0878;-.5174,-1.6827,.3699;-.0928,-2.6708,.4245;-1.8008,-1.2099,.4982;.2566,-.5888,.1313;-.4558,.5219,.1027;-1.6781,.1318,.3233;-2.9577,.313,.4866;-3.802,-.2093,.6688;1.9451,-1.0928,-.9941;1.9773,.5012,-.1985;2.2076,-.9772,.7686;-3.3506,-1.5516,.7627;-4.1404,-2.2761,-.4594;-3.7423,-1.949,2.2895;-5.6326,-2.401,-.0949;-5.2719,-2.1044,2.3961;-5.8937,-2.9719,1.3002;-6.1475,-3.0091,-.8525;-6.0872,-1.4014,-.1438;-5.5337,-2.5043,3.3862;-5.7276,-1.1058,2.3388;-6.9741,-3.0452,1.4654;-5.5103,-3.9967,1.3666;-3.4278,-1.1931,2.9784;-3.2618,-2.8595,2.581;-4.0568,-1.7097,-1.3633;-3.7304,-3.2447,-.6561; 0.000000 2.529082 0.000000 2.825248 1.076821 0.000000 3.605078 1.373695 2.248690 0.000000 1.453976 1.361078 2.131357 2.180135 0.000000 2.405677 2.221524 3.229266 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0.00085 -0.00055 -0.00066 0.00256 -0.04360 0.08088 -0.00947 -0.08680 0.02775 0.00937 0.00624 -0.06489 -0.00431 0.02029 -0.06762 0.10334 -0.00828 -0.10771 0.04566 -0.00834 -0.01705 -0.24511 0.05121 -0.43667 -0.00089 0.00147 -0.00006 0.00490 -0.00307 0.00058 0.00141 0.00410 -0.00009 0.00149 -0.00115 0.00217 -0.00034 0.00052 -0.00101 0.00011 0.00119 0.00272 -0.00014 0.00098 -0.00204 -0.00094 0.00262 0.00167 -0.00506 -0.00026 0.00158 0.00429 0.00111 -0.00402 1 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 2 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 3 H 1S 2S 3PX 3PY 3PZ 4 C 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 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 8 H 1S 2S 3PX 3PY 3PZ 9 H 1S 2S 3PX 3PY 3PZ 10 H 1S 2S 3PX 3PY 3PZ 11 H 1S 2S 3PX 3PY 3PZ 12 H 1S 2S 3PX 3PY 3PZ 13 B 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 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 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 H 1S 2S 3PX 3PY 3PZ 21 H 1S 2S 3PX 3PY 3PZ 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 H 1S 2S 3PX 3PY 3PZ 27 H 1S 2S 3PX 3PY 3PZ 28 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 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|3 H 1S|2S|3PX|3PY|3PZ|4 C 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 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|8 H 1S|2S|3PX|3PY|3PZ|9 H 1S|2S|3PX|3PY|3PZ|10 H 1S|2S|3PX|3PY|3PZ|11 H 1S|2S|3PX|3PY|3PZ|12 H 1S|2S|3PX|3PY|3PZ|13 B 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 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|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 H 1S|2S|3PX|3PY|3PZ|21 H 1S|2S|3PX|3PY|3PZ|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 H 1S|2S|3PX|3PY|3PZ|27 H 1S|2S|3PX|3PY|3PZ|28 H 1S|2S|3PX|3PY|3PZ 1.99622 0.66120 0.59476 0.76590 0.75122 0.57346 0.14022 0.36839 0.34667 0.00779 0.00993 0.00576 0.01401 0.00418 1.99611 0.68071 0.72933 0.71200 0.63279 0.44290 0.19173 0.17514 0.42538 0.00436 0.00735 0.00615 0.01079 0.02008 0.52412 0.27630 0.00240 0.00716 0.00305 1.99686 0.68963 0.81662 0.66994 0.54829 0.50896 0.13071 0.06040 0.33738 0.00430 0.00722 0.00868 0.01860 0.00993 1.99699 0.78754 0.82711 0.79674 0.87902 0.72609 0.32326 0.27409 0.55605 0.00490 0.00819 0.01400 0.01908 0.01879 1.99730 0.83985 0.72107 0.87431 0.73273 0.83091 0.18546 0.35082 0.44413 0.00802 0.01388 0.01029 0.01674 0.02233 1.99729 0.80684 0.82038 0.84233 0.77713 0.82682 0.34598 0.36575 0.53717 0.00551 0.00935 0.00813 0.01864 0.01429 0.39711 0.27912 0.02299 0.00612 0.00251 0.53759 0.62548 0.00463 0.00205 0.00091 0.52565 0.28354 0.00173 0.00349 0.00575 0.52268 0.27705 0.00174 0.00702 0.00234 0.52569 0.28465 0.00274 0.00302 0.00524 1.99663 0.52197 0.51582 0.37122 0.60995 0.29599 0.09624 0.14840 0.19790 0.01651 0.01090 0.00856 0.01774 0.00609 1.99691 0.64497 0.68184 0.69459 0.71603 0.59369 0.26476 0.32586 0.34111 0.00844 0.00411 0.00351 0.00740 0.00575 1.99691 0.64497 0.67083 0.68563 0.73601 0.59366 0.25593 0.31777 0.35795 0.00550 0.00533 0.00498 0.00683 0.00657 1.99681 0.64847 0.69097 0.69874 0.68985 0.57559 0.27741 0.32470 0.27013 0.00830 0.00842 0.00661 0.00739 0.00818 1.99681 0.64846 0.68963 0.69532 0.69462 0.57560 0.26795 0.31244 0.29178 0.00965 0.00722 0.00567 0.00858 0.00777 1.99677 0.64917 0.70205 0.69279 0.68976 0.57222 0.31682 0.30557 0.24746 0.01099 0.00527 0.00684 0.01057 0.00422 0.53320 0.36287 0.00316 0.00366 0.00428 0.52996 0.36180 0.00286 0.00605 0.00224 0.53320 0.36284 0.00242 0.00288 0.00580 0.52996 0.36182 0.00283 0.00604 0.00227 0.53236 0.35763 0.00659 0.00228 0.00225 0.52981 0.36407 0.00285 0.00610 0.00218 0.52871 0.37574 0.00291 0.00405 0.00496 0.52454 0.38052 0.00300 0.00587 0.00328 0.52872 0.37574 0.00249 0.00337 0.00606 0.52454 0.38052 0.00308 0.00618 0.00289 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 C C H C N N N H H H H H B C C C C C H H H H H H H H H H -0.239730 -0.034821 0.186974 0.192488 -0.231841 -0.047844 -0.375618 0.292146 -0.170662 0.179835 0.189168 0.178673 0.186083 -0.288968 -0.288857 -0.211546 -0.211514 -0.210499 0.092823 0.097090 0.092849 0.097081 0.098889 0.094990 0.083615 0.082790 0.083611 0.082795 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 41 42 43 44 45 46 47 48 49 50 O O O O O V V V V V -0.382505 -0.361941 -0.358425 -0.338238 -0.314430 0.048931 0.113258 0.120403 0.178139 0.181743 1.141840 1.395816 1.342925 1.386168 1.343639 2.043787 1.622610 1.255890 0.984973 0.983992 4.999842633019D+02 6.5914 -0.6679 -0.8819 6.6836 -88.8416 -75.5202 -78.0638 -10.3147 3.5103 1.2151 -8.0330 5.2883 2.7447 -10.3147 3.5103 1.2151 699.3061 315.1237 -155.0809 222.9909 147.2566 -65.4705 216.0829 112.9028 -50.1865 -7.2924 -6518.8978 -1511.8655 -720.7199 -1510.8489 698.3613 -1348.1433 283.4475 653.7209 300.2823 -1364.8181 -1189.5165 -385.5147 128.0124 221.3588 -462.4344 0 -503.3786833 9.137E-9 2.131E-4 -5.9723637,3.931742,2.0406217,-7.6687028,2.6098044,0.903364 C01 [X(C8H16B1N3)] 2.5932641 -0.262781 -0.3469547 -0.000007710 0.000008809 0.000009256 -0.000014211 -0.000039826 -0.000025101 -0.000005662 -0.000004375 -0.000005788 0.000010550 0.000044342 0.000015896 -0.000033018 -0.000006021 0.000036339 0.000015175 0.000084956 -0.000040319 -0.001177338 0.000110033 0.000162636 0.001094879 -0.000221416 -0.000121135 -0.000070725 0.000735315 -0.000077236 -0.000007977 -0.000003346 0.000003054 -0.000003271 0.000003794 -0.000006482 0.000000836 0.000005669 0.000003291 0.000229381 -0.000706711 0.000040471 0.000004032 -0.000012373 0.000008047 0.000009120 -0.000018746 -0.000006471 -0.000027129 -0.000008773 0.000018917 -0.000029063 -0.000013537 -0.000006332 0.000016824 -0.000007125 -0.000001123 -0.000007019 0.000000185 0.000010416 0.000001633 0.000005531 -0.000005791 -0.000007760 -0.000006315 -0.000008039 0.000005624 0.000005102 0.000007041 -0.000002670 0.000001774 0.000000882 0.000002112 -0.000003401 -0.000002489 0.000008941 0.000015065 0.000020036 -0.000003453 0.000007216 -0.000009193 0.000002210 0.000013973 -0.000023571 -0.000004310 0.000010200 0.000002785 148.9167 AuxInfo=1/0/N:1,18,16,17,14,15,2,4,13,7,6,5/E:(3,4)(5,6)/CRV:7.3,8.3,9.4,11.2/rA:28nCC3HC3NN2NHHHHHB4CCCCCHHHHHHHHHH/rB:;s2;s2;s1s2;s5;s4s6;s7;;s1;s1;s1;s4s9;s13;s13;s14;s15;s16s17;s16;s16;s17;s17;s18;s18;s15;s15;s14;s14;/rC:1.7002,-.5131,-.0938;-.5081,-1.6623,.3662;-.0797,-2.6502,.4196;-1.7943,-1.1912,.4964;.2644,-.5656,.1268;-.4492,.5489,.0991;-1.672,.1518,.3217;-2.9512,.3352,.4847;-3.7939,-.1897,.6672;1.9557,-1.0654,-.9992;1.9784,.5329,-.2075;2.2195,-.9439,.7632;-3.3453,-1.533,.7609;-4.145,-2.3035,-.4039;-3.7624,-1.9894,2.2468;-5.6489,-2.38,-.1027;-5.2872,-2.0822,2.4028;-5.9294,-2.9319,1.3;-6.1705,-2.9913,-.8504;-6.0818,-1.3715,-.1731;-5.5595,-2.4874,3.386;-5.716,-1.0706,2.3572;-7.0119,-2.9986,1.4642;-5.5396,-3.9583,1.3658;-3.3375,-1.3395,3.0226;-3.3288,-2.988,2.4202;-3.9756,-1.8628,-1.3947;-3.7437,-3.3288,-.458; Gaussian 16 GINC-IRENE3254 ZOUBRITL QHBcyclo-TS1 DZ ES64L-G16RevC.01 15-Apr-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RwB97XD GenECP FTS # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSymm Freq Opt=(MaxStep=6,CalcFC,TS,NoEigenTest,NoFreeze) 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 0 148.9167 AuxInfo=1/0/N:1,18,16,17,14,15,2,4,13,7,6,5/E:(3,4)(5,6)/CRV:7.3,8.3,9.4,11.2/rA:28nCC3HC3NN2NHHHHHB4CCCCCHHHHHHHHHH/rB:;s2;s2;s1s2;s5;s4s6;s7;;s1;s1;s1;s4s9;s13;s13;s14;s15;s16s17;s16;s16;s17;s17;s18;s18;s15;s15;s14;s14;/rC:1.7002,-.5131,-.0938;-.5081,-1.6623,.3662;-.0797,-2.6502,.4196;-1.7943,-1.1912,.4964;.2644,-.5656,.1268;-.4492,.5489,.0991;-1.672,.1518,.3217;-2.9512,.3352,.4847;-3.7939,-.1897,.6672;1.9557,-1.0654,-.9992;1.9784,.5329,-.2075;2.2195,-.9439,.7632;-3.3453,-1.533,.7609;-4.145,-2.3035,-.4039;-3.7624,-1.9894,2.2468;-5.6489,-2.38,-.1027;-5.2872,-2.0822,2.4028;-5.9294,-2.9319,1.3;-6.1705,-2.9913,-.8504;-6.0818,-1.3715,-.1731;-5.5595,-2.4874,3.386;-5.716,-1.0706,2.3572;-7.0119,-2.9986,1.4642;-5.5396,-3.9583,1.3658;-3.3375,-1.3395,3.0226;-3.3288,-2.988,2.4202;-3.9756,-1.8628,-1.3947;-3.7437,-3.3288,-.458; NProcShared=64 Mem=60GB OldChk=QHBcyclo-TS1_init_DZ.chk Chk=QHBcyclo-TS1_DZ.chk # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSym 1/5=1,6=300,8=6,10=4,11=1,18=20,26=3,29=2002,38=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=2,72=13,74=-58,116=-2,140=1/1,2,3 4/5=101/1 5/5=2,7=300,38=6,53=13/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10 10/6=1,13=1,31=1/2 6/28=1,96=20/1 7/10=1,25=1,30=1/1,2,3,16 1/5=1,6=300,8=6,10=4,11=1,18=20,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=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 1/5=1,6=300,8=6,11=1,18=20,26=3/3(-5) 2/9=110,15=1/2 6/19=2,28=1,96=20/1 99/9=1/99 QHBcyclo-TS1 DZ Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "QHBcyclo-TS1_DZ.chk" Charge = 0 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 1 2 2 2 4 4 5 6 7 8 9 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 5 10 11 12 3 4 5 7 13 6 7 8 9 13 14 15 16 27 28 17 25 26 18 19 20 18 21 22 23 24 1.4535 1.091 1.0883 1.0907 1.078 1.3759 1.3627 1.3598 1.6101 1.3237 1.3048 1.3026 1.0094 1.4193 1.6094 1.6094 1.5357 1.0976 1.1024 1.5356 1.0976 1.1024 1.5332 1.0977 1.0997 1.5332 1.0977 1.0997 1.0968 1.0999 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 5 5 5 10 10 11 3 3 4 2 2 7 1 1 2 5 4 8 4 4 4 9 9 14 13 13 13 16 16 27 13 13 13 17 17 25 14 14 14 18 18 19 15 15 15 18 18 21 16 16 16 17 17 23 1 1 1 1 1 1 2 2 2 4 4 4 5 5 5 6 7 9 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 10 11 12 11 12 12 4 5 5 7 13 13 2 6 6 7 6 13 9 14 15 14 15 15 16 27 28 27 28 28 17 25 26 25 26 26 18 19 20 19 20 20 18 21 22 21 22 22 17 23 24 23 24 24 109.8162 107.6438 109.6816 109.8744 109.9139 109.8778 132.885 121.3934 105.7216 104.0016 147.4929 108.5054 128.0028 119.9285 112.0677 104.204 114.0051 103.9044 95.3175 117.477 117.4842 104.3752 104.3311 113.8095 111.6232 112.6109 107.4505 110.3813 108.6533 105.8381 111.6071 112.6003 107.4711 110.3872 108.6526 105.8406 112.1205 111.0684 109.0997 109.6196 108.4646 106.262 112.1074 111.075 109.1068 109.6217 108.4605 106.264 112.4523 109.8374 109.0124 109.8405 109.0073 106.5065 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 10 10 11 11 12 12 3 3 5 5 3 3 4 4 2 13 2 2 2 7 7 7 1 2 5 8 8 8 4 4 4 9 9 9 15 15 15 4 4 4 9 9 9 14 14 14 13 13 13 27 27 27 28 28 28 13 13 13 25 25 25 26 26 26 14 14 14 19 19 19 20 20 20 15 15 15 21 21 21 22 22 22 1 1 1 1 1 1 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 6 9 9 9 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 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 5 5 5 5 5 5 4 4 4 4 5 5 5 5 7 7 13 13 13 13 13 13 6 6 7 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 2 6 2 6 2 6 7 13 7 13 1 6 1 6 6 6 9 14 15 9 14 15 7 7 4 4 14 15 16 27 28 16 27 28 16 27 28 17 25 26 17 25 26 17 25 26 18 19 20 18 19 20 18 19 20 18 21 22 18 21 22 18 21 22 17 23 24 17 23 24 17 23 24 16 23 24 16 23 24 16 23 24 62.9107 -116.6768 -177.4983 2.9142 -57.9799 122.4326 -179.9749 0.0954 0.0072 -179.9224 0.3579 179.9721 -179.6268 -0.0125 0.0 179.9602 179.9962 -70.7683 70.8099 0.0682 109.3037 -109.1181 179.6615 0.0123 -0.0074 -0.0759 -120.2228 120.0674 -171.7107 -46.8967 69.26 -67.7579 57.0562 173.2128 45.3452 170.1592 -73.6841 171.6806 46.8795 -69.2872 67.7514 -57.0497 -173.2164 -45.378 -170.1792 73.6541 -51.3686 -174.3936 68.8004 -177.4169 59.5581 -57.2479 66.9438 -56.0813 -172.8872 51.4361 174.4592 -68.7242 177.463 -59.5138 57.3027 -66.8917 56.1315 172.948 59.0345 -178.3168 -61.9713 -177.1267 -54.478 61.8675 -61.5033 61.1454 177.4909 -59.0715 178.2815 61.9372 177.0888 54.4418 -61.9025 61.4643 -61.1827 -177.5271 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. saddle point Step number 2 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.05410 0.00028 0.00326 0.00380 0.00423 0.00492 0.00504 0.00986 0.01139 0.01312 0.01585 0.02773 0.02932 0.03104 0.03398 0.03777 0.03862 0.03942 0.03995 0.04515 0.04823 0.04843 0.05278 0.05587 0.05605 0.05980 0.06006 0.06123 0.06152 0.06190 0.06394 0.06912 0.07196 0.07671 0.07770 0.07898 0.10409 0.10486 0.10506 0.12759 0.13674 0.14124 0.14784 0.14978 0.17568 0.18170 0.18822 0.19903 0.20204 0.21321 0.21390 0.22248 0.25723 0.27216 0.27714 0.28439 0.29107 0.31529 0.32355 0.32453 0.32747 0.32895 0.32980 0.33365 0.33492 0.33589 0.33640 0.34040 0.35147 0.35356 0.36242 0.38312 0.38580 0.41352 0.46805 0.49592 0.57219 0.60088 4.440300905e-11 -1.99548740e-08 Linear search 1 2 0.00029407 0.00000008 0.00000006 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 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 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 2.74674 2.06152 2.05653 2.06130 2.03719 2.59993 2.57512 2.56983 3.04182 2.50150 2.46581 2.46279 1.89891 2.69724 3.04047 3.04052 2.90211 2.07411 2.08322 2.90201 2.07415 2.08320 2.89730 2.07427 2.07812 2.89726 2.07425 2.07815 2.07273 2.07851 1.91599 1.87852 1.91522 1.91763 1.91839 1.91770 2.31926 2.11894 1.84498 1.81584 2.57215 1.89520 2.23418 2.09320 1.95580 1.81925 1.98891 1.80899 1.66105 2.05166 2.05154 1.82019 1.81947 1.98754 1.94854 1.96546 1.87460 1.92679 1.89641 1.84723 1.94830 1.96528 1.87491 1.92687 1.89643 1.84728 1.95690 1.93844 1.90403 1.91322 1.89319 1.85466 1.95666 1.93857 1.90413 1.91326 1.89312 1.85470 1.96262 1.91697 1.90269 1.91701 1.90262 1.85891 1.07199 -2.06629 -3.12449 0.02041 -1.03814 2.10676 -3.14086 0.00119 0.00017 -3.14097 0.00235 3.14085 -3.13876 -0.00026 -0.00003 3.14130 -3.14100 -1.23735 1.23942 0.00107 1.90471 -1.90170 3.13902 0.00024 -0.00013 -0.00110 -2.09817 2.09566 -2.99396 -0.81488 1.21198 -1.18309 0.99599 3.02286 0.78887 2.96795 -1.28837 2.99335 0.81450 -1.21252 1.18295 -0.99590 -3.02292 -0.78944 -2.96829 1.28787 -0.89523 -3.04239 1.20221 -3.09571 1.04032 -0.99826 1.16901 -0.97815 -3.01673 0.89638 3.04352 -1.20090 3.09648 -1.03956 0.99921 -1.16811 0.97903 3.01780 1.03065 -3.11206 -1.08142 -3.09122 -0.95074 1.07990 -1.07309 1.06738 3.09802 -1.03126 3.11147 1.08085 3.09056 0.95012 -1.08051 1.07241 -1.06804 -3.09867 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00004 0.00011 0.00044 -0.00003 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00004 0.00000 0.00000 -0.00004 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00006 0.00006 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00008 -0.00006 0.00011 -0.00007 -0.00000 -0.00005 0.00003 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00066 -0.00095 -0.00064 -0.00093 -0.00061 -0.00090 -0.00001 0.00030 0.00002 0.00033 -0.00025 0.00002 -0.00028 -0.00001 -0.00004 -0.00021 -0.00014 -0.00014 -0.00003 0.00018 0.00017 0.00029 0.00023 -0.00002 0.00003 -0.00017 -0.00026 -0.00027 0.00004 0.00005 0.00004 0.00001 0.00002 0.00002 -0.00004 -0.00003 -0.00003 -0.00012 -0.00011 -0.00011 0.00001 0.00001 0.00001 0.00003 0.00003 0.00003 0.00003 0.00003 0.00003 0.00002 0.00002 0.00002 0.00002 0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00004 0.00011 0.00044 -0.00003 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00004 0.00000 0.00000 -0.00004 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00006 0.00006 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00008 -0.00006 0.00011 -0.00007 -0.00000 -0.00005 0.00003 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00066 -0.00095 -0.00064 -0.00093 -0.00061 -0.00090 -0.00001 0.00030 0.00002 0.00033 -0.00025 0.00002 -0.00028 -0.00001 -0.00004 -0.00021 -0.00014 -0.00014 -0.00003 0.00018 0.00017 0.00029 0.00023 -0.00002 0.00003 -0.00017 -0.00026 -0.00027 0.00004 0.00005 0.00004 0.00001 0.00002 0.00002 -0.00004 -0.00003 -0.00003 -0.00012 -0.00011 -0.00011 0.00001 0.00001 0.00001 0.00003 0.00003 0.00003 0.00003 0.00003 0.00003 0.00002 0.00002 0.00002 0.00002 0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 2.74673 2.06151 2.05653 2.06131 2.03719 2.59994 2.57512 2.56982 3.04182 2.50149 2.46581 2.46275 1.89902 2.69768 3.04044 3.04051 2.90211 2.07411 2.08322 2.90201 2.07415 2.08320 2.89730 2.07427 2.07812 2.89726 2.07425 2.07814 2.07273 2.07851 1.91598 1.87856 1.91523 1.91764 1.91835 1.91770 2.31926 2.11895 1.84498 1.81583 2.57209 1.89526 2.23420 2.09318 1.95580 1.81925 1.98892 1.80891 1.66099 2.05177 2.05148 1.82019 1.81942 1.98756 1.94855 1.96547 1.87458 1.92679 1.89641 1.84723 1.94829 1.96527 1.87491 1.92688 1.89643 1.84728 1.95691 1.93843 1.90402 1.91322 1.89319 1.85467 1.95666 1.93857 1.90413 1.91327 1.89313 1.85470 1.96263 1.91697 1.90269 1.91701 1.90262 1.85891 1.07133 -2.06724 -3.12513 0.01948 -1.03876 2.10586 -3.14087 0.00149 0.00019 -3.14063 0.00210 3.14087 -3.13903 -0.00027 -0.00006 3.14109 -3.14113 -1.23749 1.23939 0.00125 1.90489 -1.90141 3.13925 0.00022 -0.00009 -0.00127 -2.09843 2.09539 -2.99392 -0.81484 1.21203 -1.18308 0.99601 3.02287 0.78883 2.96792 -1.28840 2.99323 0.81438 -1.21263 1.18296 -0.99589 -3.02290 -0.78942 -2.96826 1.28791 -0.89520 -3.04236 1.20224 -3.09569 1.04034 -0.99824 1.16903 -0.97813 -3.01671 0.89637 3.04351 -1.20091 3.09646 -1.03958 0.99919 -1.16812 0.97902 3.01779 1.03064 -3.11207 -1.08143 -3.09123 -0.95075 1.07989 -1.07310 1.06738 3.09802 -1.03127 3.11147 1.08085 3.09056 0.95012 -1.08051 1.07240 -1.06805 -3.09867 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000002 0.001521 0.000294 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.955236e-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 1 1 1 1 2 2 2 4 4 5 6 7 8 9 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 5 10 11 12 3 4 5 7 13 6 7 8 9 13 14 15 16 27 28 17 25 26 18 19 20 18 21 22 23 24 1.4535 1.0909 1.0883 1.0908 1.078 1.3758 1.3627 1.3599 1.6097 1.3237 1.3049 1.3033 1.0049 1.4273 1.6089 1.609 1.5357 1.0976 1.1024 1.5357 1.0976 1.1024 1.5332 1.0977 1.0997 1.5332 1.0976 1.0997 1.0968 1.0999 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 10 10 11 3 3 4 2 2 7 1 1 2 5 4 8 4 4 4 9 9 14 13 13 13 16 16 27 13 13 13 17 17 25 14 14 14 18 18 19 15 15 15 18 18 21 16 16 16 17 17 23 1 1 1 1 1 1 2 2 2 4 4 4 5 5 5 6 7 9 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 10 11 12 11 12 12 4 5 5 7 13 13 2 6 6 7 6 13 9 14 15 14 15 15 16 27 28 27 28 28 17 25 26 25 26 26 18 19 20 19 20 20 18 21 22 21 22 22 17 23 24 23 24 24 109.778 107.6311 109.7341 109.8723 109.9157 109.8762 132.8839 121.4066 105.7095 104.0398 147.3733 108.5869 128.0093 119.9314 112.0591 104.2353 113.9563 103.6474 95.171 117.5513 117.5447 104.2892 104.2477 113.8776 111.6433 112.6128 107.4067 110.3968 108.6563 105.8382 111.6292 112.602 107.4243 110.4017 108.6574 105.8413 112.1222 111.0642 109.0929 109.6194 108.472 106.2644 112.1085 111.0719 109.0989 109.622 108.468 106.2665 112.4501 109.8342 109.016 109.8368 109.0119 106.5077 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 11 11 12 12 3 3 5 5 3 3 4 4 2 13 2 2 2 7 7 7 1 2 5 8 8 8 4 4 4 9 9 9 15 15 15 4 4 4 9 9 9 14 14 14 13 13 13 27 27 27 28 28 28 13 13 13 25 25 25 26 26 26 14 14 14 19 19 19 20 20 20 15 15 15 21 21 21 22 22 1 1 1 1 1 1 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 6 9 9 9 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 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 5 5 5 5 5 5 4 4 4 4 5 5 5 5 7 7 13 13 13 13 13 13 6 6 7 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 2 6 2 6 2 6 7 13 7 13 1 6 1 6 6 6 9 14 15 9 14 15 7 7 4 4 14 15 16 27 28 16 27 28 16 27 28 17 25 26 17 25 26 17 25 26 18 19 20 18 19 20 18 19 20 18 21 22 18 21 22 18 21 22 17 23 24 17 23 24 17 23 24 16 23 24 16 23 24 16 23 61.4206 -118.3898 -179.0202 1.1694 -59.4813 120.7083 -179.958 0.0684 0.0095 -179.9641 0.1345 179.9572 -179.8376 -0.0149 -0.0016 179.9834 -179.9658 -70.895 71.0134 0.0613 109.132 -108.9595 179.8524 0.0136 -0.0072 -0.0631 -120.216 120.0723 -171.5413 -46.6893 69.4416 -67.7858 57.0661 173.197 45.1991 170.0511 -73.818 171.5062 46.6671 -69.4724 67.7781 -57.0609 -173.2005 -45.2317 -170.0707 73.7898 -51.2932 -174.3161 68.8816 -177.3708 59.6062 -57.1961 66.9793 -56.0437 -172.8459 51.3587 174.3807 -68.8064 177.4153 -59.5627 57.2503 -66.9278 56.0942 172.9072 59.0517 -178.3081 -61.961 -177.1138 -54.4736 61.8735 -61.4836 61.1566 177.5037 -59.0871 178.2742 61.928 177.0763 54.4376 -61.9086 61.4445 -61.1942 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 (5D, 7F) 1 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 1 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 7 No pseudopotential on this center. 6 7 No pseudopotential on this center. 7 7 No pseudopotential on this center. 8 1 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 1 No pseudopotential on this center. 13 5 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 6 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 1 No pseudopotential on this center. 21 1 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 1 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 1 No pseudopotential on this center. 28 28 28 1.00e+00 60 F 0.000000 2.531595 0.000000 2.828217 1.078027 0.000000 3.608243 1.375915 2.252578 0.000000 1.453545 1.362731 2.132997 2.183184 0.000000 2.405141 2.228112 3.236246 2.234993 1.323659 0.000000 3.462090 2.155811 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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 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 8 H 1S 2S 3PX 3PY 3PZ 9 H 1S 2S 3PX 3PY 3PZ 10 H 1S 2S 3PX 3PY 3PZ 11 H 1S 2S 3PX 3PY 3PZ 12 H 1S 2S 3PX 3PY 3PZ 13 B 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 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 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 H 1S 2S 3PX 3PY 3PZ 21 H 1S 2S 3PX 3PY 3PZ 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 H 1S 2S 3PX 3PY 3PZ 27 H 1S 2S 3PX 3PY 3PZ 28 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 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|3 H 1S|2S|3PX|3PY|3PZ|4 C 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 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|8 H 1S|2S|3PX|3PY|3PZ|9 H 1S|2S|3PX|3PY|3PZ|10 H 1S|2S|3PX|3PY|3PZ|11 H 1S|2S|3PX|3PY|3PZ|12 H 1S|2S|3PX|3PY|3PZ|13 B 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 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|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 H 1S|2S|3PX|3PY|3PZ|21 H 1S|2S|3PX|3PY|3PZ|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 H 1S|2S|3PX|3PY|3PZ|27 H 1S|2S|3PX|3PY|3PZ|28 H 1S|2S|3PX|3PY|3PZ 1.99622 0.66120 0.59476 0.76590 0.75122 0.57346 0.14022 0.36839 0.34667 0.00779 0.00993 0.00576 0.01401 0.00418 1.99611 0.68071 0.72933 0.71200 0.63279 0.44290 0.19173 0.17514 0.42538 0.00436 0.00735 0.00615 0.01079 0.02008 0.52412 0.27630 0.00240 0.00716 0.00305 1.99686 0.68963 0.81662 0.66994 0.54829 0.50896 0.13072 0.06040 0.33738 0.00430 0.00722 0.00868 0.01860 0.00993 1.99699 0.78754 0.82711 0.79674 0.87902 0.72609 0.32326 0.27409 0.55605 0.00490 0.00819 0.01400 0.01908 0.01879 1.99730 0.83985 0.72107 0.87431 0.73273 0.83091 0.18546 0.35082 0.44413 0.00802 0.01388 0.01029 0.01674 0.02233 1.99729 0.80684 0.82038 0.84233 0.77713 0.82682 0.34598 0.36575 0.53717 0.00551 0.00935 0.00813 0.01864 0.01429 0.39711 0.27912 0.02299 0.00612 0.00251 0.53759 0.62548 0.00463 0.00205 0.00091 0.52565 0.28354 0.00173 0.00349 0.00575 0.52268 0.27705 0.00174 0.00702 0.00234 0.52569 0.28465 0.00274 0.00302 0.00524 1.99663 0.52197 0.51582 0.37122 0.60995 0.29599 0.09624 0.14840 0.19790 0.01651 0.01090 0.00856 0.01774 0.00609 1.99691 0.64497 0.68184 0.69459 0.71603 0.59369 0.26476 0.32586 0.34111 0.00844 0.00411 0.00351 0.00740 0.00575 1.99691 0.64497 0.67083 0.68563 0.73601 0.59366 0.25593 0.31777 0.35795 0.00550 0.00533 0.00498 0.00683 0.00657 1.99681 0.64847 0.69097 0.69874 0.68985 0.57559 0.27741 0.32470 0.27013 0.00830 0.00842 0.00661 0.00739 0.00818 1.99681 0.64846 0.68963 0.69532 0.69462 0.57560 0.26795 0.31244 0.29178 0.00965 0.00722 0.00567 0.00858 0.00777 1.99677 0.64917 0.70205 0.69279 0.68976 0.57222 0.31682 0.30557 0.24746 0.01099 0.00527 0.00684 0.01057 0.00422 0.53320 0.36287 0.00316 0.00366 0.00428 0.52996 0.36180 0.00286 0.00605 0.00224 0.53320 0.36284 0.00242 0.00288 0.00580 0.52996 0.36182 0.00283 0.00604 0.00227 0.53236 0.35763 0.00659 0.00228 0.00225 0.52981 0.36407 0.00285 0.00610 0.00218 0.52871 0.37574 0.00291 0.00405 0.00496 0.52454 0.38052 0.00300 0.00587 0.00328 0.52872 0.37574 0.00249 0.00337 0.00606 0.52454 0.38052 0.00308 0.00618 0.00289 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 C C H C N N N H H H H H B C C C C C H H H H H H H H H H -0.239730 -0.034821 0.186974 0.192488 -0.231841 -0.047843 -0.375619 0.292146 -0.170662 0.179835 0.189168 0.178673 0.186083 -0.288968 -0.288857 -0.211546 -0.211514 -0.210499 0.092823 0.097089 0.092849 0.097081 0.098889 0.094990 0.083615 0.082790 0.083611 0.082795 -0.00000 6.5914 -0.6679 -0.8819 6.6836 -88.8416 -75.5202 -78.0638 -10.3147 3.5103 1.2151 -8.0330 5.2883 2.7447 -10.3147 3.5103 1.2151 699.3059 315.1237 -155.0809 222.9909 147.2566 -65.4704 216.0829 112.9028 -50.1865 -7.2924 -6518.8967 -1511.8655 -720.7198 -1510.8486 698.3612 -1348.1433 283.4475 653.7208 300.2823 -1364.8180 -1189.5165 -385.5148 128.0125 221.3589 -462.4344 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.3741, EpsInf= 2.2383) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1030820167. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 81 vectors produced by pass 0 Test12= 1.05D-14 1.15D-09 XBig12= 7.06D-02 7.99D-02. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 1.05D-14 1.15D-09 XBig12= 1.07D-02 2.76D-02. 81 vectors produced by pass 2 Test12= 1.05D-14 1.15D-09 XBig12= 1.71D-04 3.28D-03. 81 vectors produced by pass 3 Test12= 1.05D-14 1.15D-09 XBig12= 1.16D-06 2.02D-04. 81 vectors produced by pass 4 Test12= 1.05D-14 1.15D-09 XBig12= 7.15D-09 1.08D-05. 81 vectors produced by pass 5 Test12= 1.05D-14 1.15D-09 XBig12= 3.81D-11 7.46D-07. 63 vectors produced by pass 6 Test12= 1.05D-14 1.15D-09 XBig12= 1.51D-13 4.15D-08. 10 vectors produced by pass 7 Test12= 1.05D-14 1.15D-09 XBig12= 5.95D-16 2.19D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 559 with 87 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 144.472 3.685 140.255 -7.227 -5.506 99.463 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 6 6 1 6 7 7 7 1 1 1 1 1 5 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.000007690 0.000008816 0.000009273 -0.000014196 -0.000039880 -0.000025089 -0.000005675 -0.000004353 -0.000005772 0.000010527 0.000044155 0.000015904 -0.000033151 -0.000005919 0.000036328 0.000015314 0.000084945 -0.000040309 -0.001177280 0.000110158 0.000162593 0.001094819 -0.000221454 -0.000121128 -0.000070709 0.000735328 -0.000077239 -0.000007979 -0.000003347 0.000003054 -0.000003277 0.000003778 -0.000006481 0.000000828 0.000005672 0.000003281 0.000229410 -0.000706659 0.000040505 0.000003979 -0.000012417 0.000008045 0.000009128 -0.000018688 -0.000006453 -0.000027178 -0.000008809 0.000018928 -0.000029108 -0.000013500 -0.000006333 0.000016811 -0.000007101 -0.000001176 -0.000006993 0.000000205 0.000010435 0.000001642 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3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 3 H 1S 2S 3PX 3PY 3PZ 4 C 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 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 8 H 1S 2S 3PX 3PY 3PZ 9 H 1S 2S 3PX 3PY 3PZ 10 H 1S 2S 3PX 3PY 3PZ 11 H 1S 2S 3PX 3PY 3PZ 12 H 1S 2S 3PX 3PY 3PZ 13 B 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 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 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 H 1S 2S 3PX 3PY 3PZ 21 H 1S 2S 3PX 3PY 3PZ 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 H 1S 2S 3PX 3PY 3PZ 27 H 1S 2S 3PX 3PY 3PZ 28 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 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|3 H 1S|2S|3PX|3PY|3PZ|4 C 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 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|8 H 1S|2S|3PX|3PY|3PZ|9 H 1S|2S|3PX|3PY|3PZ|10 H 1S|2S|3PX|3PY|3PZ|11 H 1S|2S|3PX|3PY|3PZ|12 H 1S|2S|3PX|3PY|3PZ|13 B 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 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|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 H 1S|2S|3PX|3PY|3PZ|21 H 1S|2S|3PX|3PY|3PZ|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 H 1S|2S|3PX|3PY|3PZ|27 H 1S|2S|3PX|3PY|3PZ|28 H 1S|2S|3PX|3PY|3PZ 1.99622 0.66119 0.59485 0.76582 0.75121 0.57342 0.14020 0.36830 0.34686 0.00765 0.01002 0.00584 0.01407 0.00411 1.99611 0.68068 0.72931 0.71207 0.63278 0.44277 0.19162 0.17513 0.42537 0.00436 0.00736 0.00615 0.01079 0.02007 0.52412 0.27638 0.00240 0.00716 0.00305 1.99686 0.68950 0.81637 0.67026 0.54875 0.50863 0.13054 0.06057 0.33792 0.00429 0.00721 0.00867 0.01858 0.00994 1.99699 0.78753 0.82701 0.79672 0.87918 0.72608 0.32320 0.27407 0.55624 0.00487 0.00820 0.01400 0.01909 0.01879 1.99730 0.83988 0.72127 0.87426 0.73247 0.83083 0.18569 0.35092 0.44413 0.00803 0.01386 0.01029 0.01673 0.02235 1.99729 0.80709 0.82078 0.84229 0.77632 0.82748 0.34563 0.36586 0.53686 0.00552 0.00935 0.00813 0.01867 0.01424 0.39820 0.27998 0.02306 0.00610 0.00250 0.53722 0.62520 0.00466 0.00203 0.00089 0.52567 0.28398 0.00174 0.00359 0.00564 0.52267 0.27711 0.00173 0.00700 0.00237 0.52568 0.28439 0.00273 0.00294 0.00532 1.99663 0.52217 0.51635 0.36744 0.61067 0.29827 0.09623 0.14881 0.19735 0.01650 0.01095 0.00856 0.01767 0.00608 1.99691 0.64497 0.68200 0.69452 0.71619 0.59366 0.26476 0.32587 0.34114 0.00841 0.00412 0.00352 0.00740 0.00574 1.99691 0.64497 0.67096 0.68570 0.73606 0.59363 0.25597 0.31801 0.35772 0.00551 0.00534 0.00495 0.00683 0.00657 1.99681 0.64845 0.69086 0.69881 0.68992 0.57565 0.27734 0.32476 0.27012 0.00829 0.00843 0.00660 0.00741 0.00816 1.99681 0.64845 0.68951 0.69543 0.69468 0.57566 0.26781 0.31262 0.29174 0.00965 0.00722 0.00567 0.00859 0.00776 1.99677 0.64916 0.70209 0.69281 0.68976 0.57231 0.31689 0.30554 0.24741 0.01098 0.00528 0.00683 0.01058 0.00421 0.53320 0.36270 0.00317 0.00366 0.00428 0.52994 0.36157 0.00285 0.00606 0.00224 0.53320 0.36268 0.00242 0.00288 0.00580 0.52993 0.36159 0.00282 0.00605 0.00227 0.53235 0.35748 0.00659 0.00228 0.00225 0.52980 0.36400 0.00285 0.00611 0.00218 0.52866 0.37535 0.00292 0.00405 0.00496 0.52447 0.38020 0.00299 0.00587 0.00329 0.52866 0.37534 0.00249 0.00338 0.00606 0.52447 0.38020 0.00308 0.00618 0.00289 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 C C H C N N N H H H H H B C C C C C H H H H H H H H H H -0.239754 -0.034580 0.186889 0.191896 -0.231964 -0.048015 -0.375500 0.290161 -0.170001 0.179373 0.189120 0.178938 0.186313 -0.289224 -0.289127 -0.211621 -0.211585 -0.210625 0.092995 0.097341 0.093019 0.097331 0.099046 0.095069 0.084063 0.083182 0.084073 0.083186 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 41 42 43 44 45 46 47 48 49 50 O O O O O V V V V V -0.382583 -0.361864 -0.358427 -0.338462 -0.314682 0.049172 0.113318 0.120274 0.178227 0.181599 1.140477 1.401133 1.342386 1.387154 1.344621 2.043545 1.623102 1.250151 0.984899 0.983384 4.999858134606D+02 6.5645 -0.7040 -0.8755 6.6599 -88.7018 -75.4568 -78.0279 -10.1645 3.4707 1.1936 -7.9729 5.2720 2.7009 -10.1645 3.4707 1.1936 698.4176 314.9312 -154.8968 222.6821 146.6655 -65.2792 215.9169 112.8616 -50.2233 -7.1860 -6513.3898 -1511.4079 -720.2756 -1508.0153 697.1066 -1347.2661 283.5605 653.1706 300.1312 -1363.5095 -1188.5898 -385.3845 127.6232 220.9405 -462.0761 0 -503.3786891 3.577E-9 4.93E-6 -5.9276892,3.919604,2.0080852,-7.5570411,2.5803809,0.887382 C01 [X(C8H16B1N3)] 2.5826654 -0.2769855 -0.3444313 -0.000007787 0.000008762 0.000001050 0.000000873 0.000000262 -0.000002936 -0.000000241 0.000001087 -0.000002920 -0.000003430 0.000001361 0.000000157 -0.000000900 -0.000003852 -0.000001979 0.000003217 0.000002285 0.000001977 0.000001370 -0.000000749 0.000001108 0.000007497 0.000005045 0.000000771 -0.000015889 0.000020836 0.000001611 0.000000287 0.000001704 0.000001108 0.000003869 0.000003237 0.000000018 -0.000000595 -0.000001159 -0.000002179 0.000009349 -0.000029166 0.000002225 -0.000002005 0.000001844 -0.000000349 0.000000208 -0.000001301 0.000000766 -0.000000268 0.000000446 -0.000000297 0.000000783 -0.000002219 0.000000201 0.000000237 -0.000001010 -0.000000177 -0.000000609 0.000001334 -0.000000206 -0.000000220 0.000000551 0.000001642 0.000001300 -0.000003499 0.000000176 0.000000721 -0.000002368 0.000001772 0.000000418 -0.000001447 0.000000115 0.000000532 -0.000001091 -0.000001532 0.000000905 -0.000002638 0.000000735 0.000001110 -0.000001906 -0.000001431 -0.000000841 0.000002389 -0.000000001 0.000000111 0.000001263 -0.000001426 148.9167 AuxInfo=1/0/N:1,18,16,17,14,15,2,4,13,7,6,5/E:(3,4)(5,6)/CRV:7.3,8.3,9.4,11.2/rA:28nCC3HC3NN2NHHHHHB4CCCCCHHHHHHHHHH/rB:;s2;s2;s1s2;s5;s4s6;s7;;s1;s1;s1;s4s9;s13;s13;s14;s15;s16s17;s16;s16;s17;s17;s18;s18;s15;s15;s14;s14;/rC:1.7002,-.5125,-.0922;-.5083,-1.6628,.364;-.0803,-2.6509,.4155;-1.7941,-1.1915,.496;.2641,-.5658,.1254;-.4496,.5487,.1;-1.6724,.1519,.3231;-2.9525,.3333,.4873;-3.794,-.185,.6687;1.9603,-1.0875,-.9821;1.9738,.5313,-.2332;2.2198,-.9179,.7771;-3.3439,-1.5363,.761;-4.1457,-2.3024,-.4047;-3.7613,-1.9922,2.2465;-5.6495,-2.378,-.1025;-5.2862,-2.0838,2.4031;-5.9296,-2.9316,1.2995;-6.1722,-2.9878,-.8508;-6.0814,-1.369,-.1714;-5.5583,-2.49,3.3858;-5.714,-1.0717,2.3589;-7.012,-2.9977,1.4642;-5.5405,-3.9584,1.3637;-3.3354,-1.3429,3.0223;-3.3284,-2.9912,2.4191;-3.9763,-1.8598,-1.3947;-3.7454,-3.328,-.4612; Gaussian 16 GINC-IRENE3254 ZOUBRITL QHBcyclo-TS1 DZ ES64L-G16RevC.01 RwB97XD GenECP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/GenECP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.9167 AuxInfo=1/0/N:1,18,16,17,14,15,2,4,13,7,6,5/E:(3,4)(5,6)/CRV:7.3,8.3,9.4,11.2/rA:28nCC3HC3NN2NHHHHHB4CCCCCHHHHHHHHHH/rB:;s2;s2;s1s2;s5;s4s6;s7;;s1;s1;s1;s4s9;s13;s13;s14;s15;s16s17;s16;s16;s17;s17;s18;s18;s15;s15;s14;s14;/rC:1.7002,-.5125,-.0922;-.5083,-1.6628,.364;-.0803,-2.6509,.4155;-1.7941,-1.1915,.496;.2641,-.5658,.1254;-.4496,.5487,.1;-1.6724,.1519,.3231;-2.9525,.3333,.4873;-3.794,-.185,.6687;1.9603,-1.0875,-.9821;1.9738,.5313,-.2332;2.2198,-.9179,.7771;-3.3439,-1.5363,.761;-4.1457,-2.3024,-.4047;-3.7613,-1.9922,2.2465;-5.6495,-2.378,-.1025;-5.2862,-2.0838,2.4031;-5.9296,-2.9316,1.2995;-6.1722,-2.9878,-.8508;-6.0814,-1.369,-.1714;-5.5583,-2.49,3.3858;-5.714,-1.0717,2.3589;-7.012,-2.9977,1.4642;-5.5405,-3.9584,1.3637;-3.3354,-1.3429,3.0223;-3.3284,-2.9912,2.4191;-3.9763,-1.8598,-1.3947;-3.7454,-3.328,-.4612; QHBcyclo-TS1 DZ Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 1 2 2 2 4 4 5 6 7 8 9 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 5 10 11 12 3 4 5 7 13 6 7 8 9 13 14 15 16 27 28 17 25 26 18 19 20 18 21 22 23 24 1.4535 1.0909 1.0883 1.0908 1.078 1.3758 1.3627 1.3599 1.6097 1.3237 1.3049 1.3033 1.0049 1.4273 1.6089 1.609 1.5357 1.0976 1.1024 1.5357 1.0976 1.1024 1.5332 1.0977 1.0997 1.5332 1.0976 1.0997 1.0968 1.0999 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 5 5 5 10 10 11 3 3 4 2 2 7 1 1 2 5 4 8 4 4 4 9 9 14 13 13 13 16 16 27 13 13 13 17 17 25 14 14 14 18 18 19 15 15 15 18 18 21 16 16 16 17 17 23 1 1 1 1 1 1 2 2 2 4 4 4 5 5 5 6 7 9 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 10 11 12 11 12 12 4 5 5 7 13 13 2 6 6 7 6 13 9 14 15 14 15 15 16 27 28 27 28 28 17 25 26 25 26 26 18 19 20 19 20 20 18 21 22 21 22 22 17 23 24 23 24 24 109.778 107.6311 109.7341 109.8723 109.9157 109.8762 132.8839 121.4066 105.7095 104.0398 147.3733 108.5869 128.0093 119.9314 112.0591 104.2353 113.9563 103.6474 95.171 117.5513 117.5447 104.2892 104.2477 113.8776 111.6433 112.6128 107.4067 110.3968 108.6563 105.8382 111.6292 112.602 107.4243 110.4017 108.6574 105.8413 112.1222 111.0642 109.0929 109.6194 108.472 106.2644 112.1085 111.0719 109.0989 109.622 108.468 106.2665 112.4501 109.8342 109.016 109.8368 109.0119 106.5077 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 10 10 11 11 12 12 3 3 5 5 3 3 4 4 2 13 2 2 2 7 7 7 1 2 5 8 8 8 4 4 4 9 9 9 15 15 15 4 4 4 9 9 9 14 14 14 13 13 13 27 27 27 28 28 28 13 13 13 25 25 25 26 26 26 14 14 14 19 19 19 20 20 20 15 15 15 21 21 21 22 22 22 1 1 1 1 1 1 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 6 9 9 9 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 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 5 5 5 5 5 5 4 4 4 4 5 5 5 5 7 7 13 13 13 13 13 13 6 6 7 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 2 6 2 6 2 6 7 13 7 13 1 6 1 6 6 6 9 14 15 9 14 15 7 7 4 4 14 15 16 27 28 16 27 28 16 27 28 17 25 26 17 25 26 17 25 26 18 19 20 18 19 20 18 19 20 18 21 22 18 21 22 18 21 22 17 23 24 17 23 24 17 23 24 16 23 24 16 23 24 16 23 24 61.4206 -118.3898 -179.0202 1.1694 -59.4813 120.7083 -179.958 0.0684 0.0095 -179.9641 0.1345 179.9572 -179.8376 -0.0149 -0.0016 179.9834 -179.9658 -70.895 71.0134 0.0613 109.132 -108.9595 179.8524 0.0136 -0.0072 -0.0631 -120.216 120.0723 -171.5413 -46.6893 69.4416 -67.7858 57.0661 173.197 45.1991 170.0511 -73.818 171.5062 46.6671 -69.4724 67.7781 -57.0609 -173.2005 -45.2317 -170.0707 73.7898 -51.2932 -174.3161 68.8816 -177.3708 59.6062 -57.1961 66.9793 -56.0437 -172.8459 51.3587 174.3807 -68.8064 177.4153 -59.5627 57.2503 -66.9278 56.0942 172.9072 59.0517 -178.3081 -61.961 -177.1138 -54.4736 61.8735 -61.4836 61.1566 177.5037 -59.0871 178.2742 61.928 177.0763 54.4376 -61.9086 61.4445 -61.1942 -177.5405 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. saddle point Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. -0.05317 0.00014 0.00325 0.00379 0.00419 0.00490 0.00504 0.00976 0.01136 0.01310 0.01576 0.02764 0.02925 0.03092 0.03393 0.03776 0.03856 0.03942 0.03994 0.04512 0.04816 0.04841 0.05282 0.05550 0.05597 0.05972 0.05980 0.06048 0.06122 0.06152 0.06392 0.06898 0.07195 0.07665 0.07770 0.07898 0.10408 0.10485 0.10505 0.12844 0.13674 0.14112 0.14815 0.14971 0.17555 0.18167 0.18869 0.19900 0.20203 0.21318 0.21413 0.22268 0.25718 0.27220 0.27721 0.28432 0.29105 0.31494 0.32358 0.32457 0.32750 0.32898 0.32980 0.33369 0.33496 0.33591 0.33643 0.34042 0.35160 0.35350 0.36251 0.38303 0.38578 0.41360 0.46742 0.49559 0.57131 0.60063 R12 R13 R14 A18 A11 1 -0.67954 0.63287 -0.18212 0.16102 0.11483 A12 A17 D35 D44 D46 Angle between quadratic step and forces= 77.53 degrees. 1 2 0.00036260 0.00000015 0.00000012 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 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 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 2.74674 2.06152 2.05653 2.06130 2.03719 2.59993 2.57512 2.56983 3.04182 2.50150 2.46581 2.46279 1.89891 2.69724 3.04047 3.04052 2.90211 2.07411 2.08322 2.90201 2.07415 2.08320 2.89730 2.07427 2.07812 2.89726 2.07425 2.07815 2.07273 2.07851 1.91599 1.87852 1.91522 1.91763 1.91839 1.91770 2.31926 2.11894 1.84498 1.81584 2.57215 1.89520 2.23418 2.09320 1.95580 1.81925 1.98891 1.80899 1.66105 2.05166 2.05154 1.82019 1.81947 1.98754 1.94854 1.96546 1.87460 1.92679 1.89641 1.84723 1.94830 1.96528 1.87491 1.92687 1.89643 1.84728 1.95690 1.93844 1.90403 1.91322 1.89319 1.85466 1.95666 1.93857 1.90413 1.91326 1.89312 1.85470 1.96262 1.91697 1.90269 1.91701 1.90262 1.85891 1.07199 -2.06629 -3.12449 0.02041 -1.03814 2.10676 -3.14086 0.00119 0.00017 -3.14097 0.00235 3.14085 -3.13876 -0.00026 -0.00003 3.14130 -3.14100 -1.23735 1.23942 0.00107 1.90471 -1.90170 3.13902 0.00024 -0.00013 -0.00110 -2.09817 2.09566 -2.99396 -0.81488 1.21198 -1.18309 0.99599 3.02286 0.78887 2.96795 -1.28837 2.99335 0.81450 -1.21252 1.18295 -0.99590 -3.02292 -0.78944 -2.96829 1.28787 -0.89523 -3.04239 1.20221 -3.09571 1.04032 -0.99826 1.16901 -0.97815 -3.01673 0.89638 3.04352 -1.20090 3.09648 -1.03956 0.99921 -1.16811 0.97903 3.01780 1.03065 -3.11206 -1.08142 -3.09122 -0.95074 1.07990 -1.07309 1.06738 3.09802 -1.03126 3.11147 1.08085 3.09056 0.95012 -1.08051 1.07241 -1.06804 -3.09867 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 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0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00098 -0.00133 -0.00096 -0.00131 -0.00093 -0.00128 -0.00001 0.00030 0.00002 0.00033 -0.00031 0.00002 -0.00033 -0.00000 -0.00004 -0.00021 -0.00014 -0.00014 -0.00003 0.00018 0.00017 0.00029 0.00028 -0.00002 0.00004 -0.00016 -0.00026 -0.00027 0.00004 0.00005 0.00004 0.00001 0.00002 0.00002 -0.00004 -0.00003 -0.00003 -0.00012 -0.00012 -0.00011 0.00001 0.00001 0.00001 0.00002 0.00003 0.00003 0.00003 0.00003 0.00003 0.00002 0.00002 0.00002 0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00005 0.00012 0.00045 -0.00003 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00002 0.00004 0.00001 0.00000 -0.00004 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00006 0.00006 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00008 -0.00006 0.00011 -0.00007 -0.00000 -0.00005 0.00003 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00098 -0.00133 -0.00096 -0.00131 -0.00093 -0.00128 -0.00001 0.00030 0.00002 0.00033 -0.00031 0.00002 -0.00033 -0.00000 -0.00004 -0.00021 -0.00014 -0.00014 -0.00003 0.00018 0.00017 0.00029 0.00028 -0.00002 0.00004 -0.00016 -0.00026 -0.00027 0.00004 0.00005 0.00004 0.00001 0.00002 0.00002 -0.00004 -0.00003 -0.00003 -0.00012 -0.00012 -0.00011 0.00001 0.00001 0.00001 0.00002 0.00003 0.00003 0.00003 0.00003 0.00003 0.00002 0.00002 0.00002 0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00000 2.74673 2.06151 2.05653 2.06131 2.03719 2.59994 2.57512 2.56982 3.04182 2.50149 2.46581 2.46274 1.89902 2.69769 3.04044 3.04051 2.90211 2.07411 2.08322 2.90201 2.07415 2.08320 2.89730 2.07427 2.07812 2.89726 2.07425 2.07814 2.07273 2.07851 1.91597 1.87856 1.91523 1.91764 1.91835 1.91770 2.31926 2.11895 1.84498 1.81583 2.57209 1.89526 2.23420 2.09318 1.95580 1.81925 1.98892 1.80891 1.66099 2.05177 2.05147 1.82019 1.81942 1.98756 1.94854 1.96547 1.87459 1.92679 1.89641 1.84723 1.94829 1.96527 1.87491 1.92688 1.89644 1.84728 1.95691 1.93843 1.90402 1.91322 1.89319 1.85467 1.95666 1.93857 1.90413 1.91327 1.89313 1.85470 1.96263 1.91697 1.90269 1.91701 1.90262 1.85891 1.07101 -2.06762 -3.12545 0.01910 -1.03907 2.10548 -3.14087 0.00150 0.00019 -3.14063 0.00204 3.14087 -3.13909 -0.00026 -0.00006 3.14109 -3.14113 -1.23750 1.23939 0.00125 1.90489 -1.90141 3.13930 0.00022 -0.00009 -0.00126 -2.09843 2.09539 -2.99392 -0.81483 1.21203 -1.18308 0.99601 3.02287 0.78884 2.96792 -1.28840 2.99323 0.81438 -1.21264 1.18296 -0.99589 -3.02290 -0.78942 -2.96827 1.28791 -0.89520 -3.04236 1.20224 -3.09569 1.04034 -0.99824 1.16902 -0.97813 -3.01672 0.89637 3.04351 -1.20091 3.09646 -1.03958 0.99919 -1.16813 0.97902 3.01779 1.03064 -3.11207 -1.08143 -3.09122 -0.95075 1.07989 -1.07310 1.06738 3.09802 -1.03127 3.11147 1.08085 3.09056 0.95012 -1.08051 1.07240 -1.06805 -3.09867 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000002 0.001962 0.000363 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.038219e-08 0.000000 2.531602 0.000000 2.828500 1.078035 0.000000 3.607986 1.375823 2.252489 0.000000 1.453510 1.362695 2.133107 2.182907 0.000000 2.405210 2.228031 3.236278 2.234490 1.323735 0.000000 3.462503 2.156381 3.224757 1.359893 2.074705 1.304850 0.000000 4.764395 3.158135 4.142515 1.914916 3.359474 2.541861 1.303254 0.000000 5.556380 3.615610 4.465055 2.245528 4.112017 3.470904 2.175804 1.004858 0.000000 1.090909 2.870046 2.925994 4.036269 2.091857 3.107362 4.054198 5.321070 6.054111 0.000000 1.088267 3.366237 3.842669 4.206741 2.062822 2.446204 3.707851 4.982615 5.881664 1.783683 0.000000 1.090795 2.857978 2.902419 4.033027 2.091225 3.120108 4.062006 5.329364 6.059275 1.786226 1.783632 0.000000 5.217252 2.866044 3.465980 1.609664 3.789950 3.627907 2.415733 1.929711 1.427317 5.601326 5.791489 5.597989 0.000000 6.121833 3.772367 4.161992 2.752377 4.769023 4.695255 3.559597 3.027682 2.399908 6.252472 6.745948 6.620664 1.608947 0.000000 6.122668 3.772807 4.163696 2.752302 4.768351 4.693747 3.558064 3.026037 2.399258 6.631671 6.738507 6.251903 1.608973 2.696901 0.000000 7.582824 5.211633 5.599965 4.078010 6.189268 5.970438 4.732734 3.869507 2.974368 7.768464 8.160621 8.051802 2.601895 1.535731 3.038499 0.000000 7.583250 5.211827 5.601220 4.077722 6.188528 5.968889 4.731181 3.867684 2.973240 8.060030 8.154497 7.768071 2.601655 3.038454 1.535678 2.548833 0.000000 8.124249 5.645825 5.922420 4.558066 6.733317 6.601705 5.346496 4.492524 3.535897 8.417693 8.763807 8.410732 2.987070 2.546075 2.545809 1.533185 1.533163 0.000000 8.287156 5.942236 6.231224 4.920122 6.945814 6.794012 5.610973 4.815221 3.977417 8.352589 8.895024 8.795381 3.564174 2.185188 4.049308 1.097656 3.491345 2.164636 0.000000 7.829028 5.606428 6.164515 4.342521 6.403012 5.955544 4.690043 3.622383 2.709164 8.087387 8.276504 8.367343 2.896730 2.161628 3.408458 1.099694 2.787670 2.151370 1.757928 0.000000 8.288170 5.942912 6.233608 4.920011 6.945019 6.791912 5.608920 4.812778 3.975980 8.807711 8.885818 8.353201 3.564099 4.049562 2.185230 3.491346 1.097644 2.164640 4.309682 3.766154 0.000000 7.828829 5.606014 6.165128 4.341611 6.401659 5.953317 4.687785 3.619720 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0.000000 5.977810 3.893360 4.368216 2.963605 4.686767 4.524638 3.507891 3.065908 2.663788 6.000812 6.516843 6.632827 2.269667 1.097573 3.649958 2.176706 4.023566 3.496147 2.527878 2.483754 5.074780 4.210681 4.322454 3.802578 4.493052 4.030527 0.000000 6.141551 3.732671 3.828927 3.047752 4.904124 5.119273 4.125829 3.864467 3.340331 6.152006 6.903323 6.551777 2.205716 1.102391 3.019387 2.157977 3.482253 2.833345 2.481236 3.062458 4.334586 4.113267 3.806149 2.636260 4.030333 2.929837 1.755101 0.000000 2.6785734 0.4100125 0.3989519 1 -503.378689107 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111111111 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=1030820167. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.05D-14 1.15D-09 XBig12= 5.67D+01 2.70D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.05D-14 1.15D-09 XBig12= 7.91D+00 5.34D-01. 84 vectors produced by pass 2 Test12= 1.05D-14 1.15D-09 XBig12= 1.06D-01 4.83D-02. 84 vectors produced by pass 3 Test12= 1.05D-14 1.15D-09 XBig12= 8.11D-04 3.69D-03. 84 vectors produced by pass 4 Test12= 1.05D-14 1.15D-09 XBig12= 4.25D-06 2.97D-04. 84 vectors produced by pass 5 Test12= 1.05D-14 1.15D-09 XBig12= 1.67D-08 1.70D-05. 60 vectors produced by pass 6 Test12= 1.05D-14 1.15D-09 XBig12= 7.26D-11 9.29D-07. 10 vectors produced by pass 7 Test12= 1.05D-14 1.15D-09 XBig12= 2.81D-13 5.57D-08. 3 vectors produced by pass 8 Test12= 1.05D-14 1.15D-09 XBig12= 1.05D-15 3.62D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 577 with 87 vectors. Isotropic polarizability for W= 0.000000 131.86 Bohr**3. 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0|4D+1|4D-1|4D+2|4D-2|8 H 1S|2S|3PX|3PY|3PZ|9 H 1S|2S|3PX|3PY|3PZ|10 H 1S|2S|3PX|3PY|3PZ|11 H 1S|2S|3PX|3PY|3PZ|12 H 1S|2S|3PX|3PY|3PZ|13 B 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 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|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 H 1S|2S|3PX|3PY|3PZ|21 H 1S|2S|3PX|3PY|3PZ|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 H 1S|2S|3PX|3PY|3PZ|27 H 1S|2S|3PX|3PY|3PZ|28 H 1S|2S|3PX|3PY|3PZ 1.99622 0.66119 0.59485 0.76582 0.75121 0.57342 0.14020 0.36830 0.34686 0.00765 0.01002 0.00584 0.01407 0.00411 1.99611 0.68068 0.72931 0.71207 0.63278 0.44277 0.19162 0.17513 0.42537 0.00436 0.00736 0.00615 0.01079 0.02007 0.52412 0.27638 0.00240 0.00716 0.00305 1.99686 0.68950 0.81637 0.67026 0.54875 0.50863 0.13054 0.06057 0.33792 0.00429 0.00721 0.00867 0.01858 0.00994 1.99699 0.78753 0.82701 0.79672 0.87918 0.72608 0.32320 0.27407 0.55624 0.00487 0.00820 0.01400 0.01909 0.01879 1.99730 0.83988 0.72127 0.87426 0.73247 0.83083 0.18569 0.35092 0.44413 0.00803 0.01386 0.01029 0.01673 0.02235 1.99729 0.80709 0.82078 0.84229 0.77632 0.82748 0.34563 0.36586 0.53686 0.00552 0.00935 0.00813 0.01867 0.01424 0.39820 0.27998 0.02306 0.00610 0.00250 0.53722 0.62520 0.00466 0.00203 0.00089 0.52567 0.28398 0.00174 0.00359 0.00564 0.52267 0.27711 0.00173 0.00700 0.00237 0.52568 0.28439 0.00273 0.00294 0.00532 1.99663 0.52217 0.51635 0.36744 0.61067 0.29827 0.09623 0.14881 0.19735 0.01650 0.01095 0.00856 0.01767 0.00608 1.99691 0.64497 0.68200 0.69452 0.71619 0.59366 0.26476 0.32587 0.34114 0.00841 0.00412 0.00352 0.00740 0.00574 1.99691 0.64497 0.67096 0.68570 0.73606 0.59363 0.25597 0.31801 0.35772 0.00551 0.00534 0.00495 0.00683 0.00657 1.99681 0.64845 0.69086 0.69881 0.68992 0.57565 0.27734 0.32476 0.27012 0.00829 0.00843 0.00660 0.00741 0.00816 1.99681 0.64845 0.68951 0.69543 0.69468 0.57566 0.26781 0.31262 0.29174 0.00965 0.00722 0.00567 0.00859 0.00776 1.99677 0.64916 0.70209 0.69281 0.68976 0.57231 0.31689 0.30554 0.24741 0.01098 0.00528 0.00683 0.01058 0.00421 0.53320 0.36270 0.00317 0.00366 0.00428 0.52994 0.36157 0.00285 0.00606 0.00224 0.53320 0.36268 0.00242 0.00288 0.00580 0.52993 0.36159 0.00282 0.00605 0.00227 0.53235 0.35748 0.00659 0.00228 0.00225 0.52980 0.36400 0.00285 0.00611 0.00218 0.52866 0.37535 0.00292 0.00405 0.00496 0.52447 0.38020 0.00299 0.00587 0.00329 0.52866 0.37534 0.00249 0.00338 0.00606 0.52447 0.38020 0.00308 0.00618 0.00289 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 C C H C N N N H H H H H B C C C C C H H H H H H H H H H -0.239755 -0.034580 0.186889 0.191896 -0.231964 -0.048015 -0.375500 0.290161 -0.170001 0.179373 0.189120 0.178938 0.186313 -0.289224 -0.289127 -0.211621 -0.211585 -0.210625 0.092995 0.097341 0.093019 0.097331 0.099046 0.095069 0.084063 0.083182 0.084073 0.083186 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 4 5 6 7 13 14 15 16 17 18 C C C N N N B C C C C C 0.307677 0.152309 0.191896 -0.231964 -0.048015 -0.085339 0.016312 -0.121965 -0.121882 -0.021285 -0.021236 -0.016509 -0.00000 168.849 14.981 125.298 -11.899 -5.196 101.438 144.483 3.677 140.280 -7.226 -5.452 99.428 -1334.0718 -7.3085 -5.2340 -0.0011 -0.0010 -0.0008 13.0490 43.9994 56.6661 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -1334.0718 43.9112 56.6258 78.6744 89.9408 206.4690 215.0377 222.1110 250.9730 338.6948 361.8405 386.8761 419.7778 487.3447 500.9168 665.2926 682.5473 689.0232 734.7466 740.8595 764.5994 827.4450 837.1942 858.8052 886.6651 908.4009 922.5760 997.0340 1029.3043 1048.8192 1062.7582 1080.3049 1086.0072 1089.9922 1092.6387 1129.2972 1158.5018 1159.5672 1163.8528 1185.6711 1226.3254 1246.0276 1280.5360 1296.2596 1333.6548 1334.9981 1337.2038 1358.8185 1375.6990 1395.9010 1397.3321 1411.8052 1461.6532 1472.3125 1476.3091 1486.0012 1496.6579 1503.6082 1505.8965 1519.7029 1525.0215 1606.1586 1748.5395 1880.1633 3009.4269 3013.5782 3030.2364 3031.4924 3033.1110 3074.1999 3077.0892 3077.9663 3080.3380 3090.9184 3098.9320 3189.3675 3220.6464 3323.7393 1.1040 1.0954 3.3134 2.9685 3.9899 3.0602 2.9259 1.8359 3.8213 1.9941 5.3122 2.0355 3.1060 1.6838 3.5084 2.9697 3.1148 1.5169 4.4394 3.0807 1.3721 1.3928 2.9328 1.6350 2.6768 1.3575 2.3160 3.3693 1.5216 1.6534 1.2283 2.4554 2.5613 2.9400 1.7618 1.8282 1.3409 1.5686 1.4202 1.6113 1.0324 1.4154 1.5242 1.2417 5.2827 1.6024 1.7559 2.5975 1.3518 1.5243 1.5220 4.4807 1.4404 1.0941 1.0918 2.4113 1.0380 1.0837 1.0957 1.1001 1.2922 5.0291 1.1128 1.0705 1.0668 1.0661 1.0619 1.0605 1.0680 1.0961 1.0953 1.0995 1.0986 1.1016 1.0331 1.1072 1.1057 1.1005 1.1576 0.0012 0.0063 0.0108 0.0190 0.0769 0.0797 0.0534 0.1418 0.1348 0.4098 0.1795 0.3225 0.2356 0.5187 0.7744 0.8550 0.4243 1.4120 0.9962 0.4726 0.5619 1.2111 0.7105 1.2399 0.6600 1.1614 1.9734 0.9498 1.0716 0.8174 1.6883 1.7798 2.0580 1.2393 1.3737 1.0603 1.2427 1.1334 1.3347 0.9147 1.2947 1.4726 1.2293 5.5360 1.6826 1.8499 2.8257 1.5073 1.7500 1.7509 5.2619 1.8131 1.3973 1.4020 3.1371 1.3699 1.4435 1.4640 1.4969 1.7706 7.6440 2.0045 2.2295 5.6925 5.7046 5.7451 5.7420 5.7887 6.1032 6.1104 6.1371 6.1414 6.2006 5.8457 6.6359 6.7571 7.1632 4358.4177 0.1034 1.2006 1.4505 4.4460 0.7708 1.2218 0.0047 0.3172 3.1843 0.0764 4.7937 0.0209 2.8650 3.6380 4.2400 7.2222 0.0909 1.5438 40.7079 3.2859 25.8733 9.8563 21.7088 35.4045 1.3214 5.0544 87.3990 12.0591 8.3446 8.1521 29.8920 17.6782 6.1035 8.1786 14.4836 8.2315 77.9492 1.7664 87.7176 35.2155 1.5740 38.1277 0.0344 10.1831 10.2697 42.1985 42.0811 0.9154 4.5748 0.1381 10.3359 7.8319 3.6577 1.5895 19.7167 15.3865 6.9336 1.8888 1.4188 5.9350 8.8146 564.9721 140.5809 16.0752 59.8608 37.4914 52.4283 36.4975 151.4357 17.1623 6.8425 150.9947 105.0464 23.8819 6.0616 0.4950 1.4724 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 -0.01 -0.02 0.00 -0.02 0.01 0.00 -0.00 0.02 -0.00 -0.02 -0.04 0.01 0.87 0.36 -0.17 0.10 -0.25 0.01 -0.02 -0.00 0.00 0.01 0.00 -0.00 -0.02 -0.00 0.00 -0.04 0.06 -0.00 0.01 -0.02 -0.00 0.01 -0.02 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.00 0.00 0.01 0.00 0.00 -0.01 -0.00 0.00 0.01 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.02 -0.02 0.04 -0.01 -0.00 -0.00 -0.03 -0.03 -0.03 0.01 0.01 0.06 -0.00 -0.00 -0.03 -0.00 -0.00 -0.04 -0.00 -0.00 -0.02 -0.00 -0.00 -0.02 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 0.00 -0.00 0.01 0.11 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AuxInfo=1/0/N:1,18,16,17,14,15,2,4,13,7,6,5/E:(3,4)(5,6)/CRV:7.3,8.3,9.4,11.2/rA:28nCC3HC3NN2NHHHHHB4CCCCCHHHHHHHHHH/rB:;s2;s2;s1s2;s5;s4s6;s7;;s1;s1;s1;s4s9;s13;s13;s14;s15;s16s17;s16;s16;s17;s17;s18;s18;s15;s15;s14;s14;/rC:1.7002,-.5125,-.0922;-.5083,-1.6628,.364;-.0803,-2.6509,.4155;-1.7941,-1.1915,.496;.2641,-.5658,.1254;-.4496,.5487,.1;-1.6724,.1519,.3231;-2.9525,.3333,.4873;-3.794,-.185,.6687;1.9603,-1.0875,-.9821;1.9738,.5313,-.2332;2.2198,-.9179,.7771;-3.3439,-1.5363,.761;-4.1457,-2.3024,-.4047;-3.7613,-1.9922,2.2465;-5.6495,-2.378,-.1025;-5.2862,-2.0838,2.4031;-5.9296,-2.9316,1.2995;-6.1722,-2.9878,-.8508;-6.0814,-1.369,-.1714;-5.5583,-2.49,3.3858;-5.714,-1.0717,2.3589;-7.012,-2.9977,1.4642;-5.5405,-3.9584,1.3637;-3.3354,-1.3429,3.0223;-3.3284,-2.9912,2.4191;-3.9763,-1.8598,-1.3947;-3.7454,-3.328,-.4612; Gaussian 16 GINC-IRENE3254 ZOUBRITL QHBcyclo-TS1 ES64L-G16RevC.01 16-Apr-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RwB97XD GenECP FTS # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSymm Freq Opt=(MaxStep=6,ReadFC,TS,NoEigenTest) Pop=(Regular,Orbitals=20,CHelpG) Guess=TCheck Geom=Check 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.9167 AuxInfo=1/0/N:1,18,16,17,14,15,2,4,13,7,6,5/E:(3,4)(5,6)/CRV:7.3,8.3,9.4,11.2/rA:28nCC3HC3NN2NHHHHHB4CCCCCHHHHHHHHHH/rB:;s2;s2;s1s2;s5;s4s6;s7;;s1;s1;s1;s4s9;s13;s13;s14;s15;s16s17;s16;s16;s17;s17;s18;s18;s15;s15;s14;s14;/rC:1.7002,-.5125,-.0922;-.5083,-1.6628,.364;-.0803,-2.6509,.4155;-1.7941,-1.1915,.496;.2641,-.5658,.1254;-.4496,.5487,.1;-1.6724,.1519,.3231;-2.9525,.3333,.4873;-3.794,-.185,.6687;1.9603,-1.0875,-.9821;1.9738,.5313,-.2332;2.2198,-.9179,.7771;-3.3439,-1.5363,.761;-4.1457,-2.3024,-.4047;-3.7613,-1.9922,2.2465;-5.6495,-2.378,-.1025;-5.2862,-2.0838,2.4031;-5.9296,-2.9316,1.2995;-6.1722,-2.9878,-.8508;-6.0814,-1.369,-.1714;-5.5583,-2.49,3.3858;-5.714,-1.0717,2.3589;-7.012,-2.9977,1.4642;-5.5405,-3.9584,1.3637;-3.3354,-1.3429,3.0223;-3.3284,-2.9912,2.4191;-3.9763,-1.8598,-1.3947;-3.7454,-3.328,-.4612; NProcShared=64 Mem=60GB OldChk=QHBcyclo-TS1_DZ.chk Chk=QHBcyclo-TS1.chk # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSym 1/5=1,6=300,8=6,10=3,11=1,18=20,26=3,29=2,38=1/1,3 2/9=110,12=2,15=1,40=1/2 3/5=7,11=2,14=-4,16=1,17=8,25=1,30=1,70=2201,71=1,72=13,74=-58,116=-2/1,2,3 4/5=101/1 5/5=2,7=300,38=6,53=13/2 6/15=8,20=3,28=1,96=20/1,2 7/30=1/1,2,3,16 1/5=1,6=300,8=6,11=1,18=20,26=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 1/5=1,6=300,8=6,11=1,18=20,26=3/3(-5) 2/9=110,15=1/2 6/15=8,19=2,20=3,28=1,96=20/1,2 99/9=1/99 QHBcyclo-TS1 Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "QHBcyclo-TS1.chk" Charge = 0 Multiplicity = 1 Berny optimization. Berny optimization. saddle point Step number 4 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.05348 0.00017 0.00343 0.00379 0.00420 0.00490 0.00508 0.00976 0.01142 0.01310 0.01576 0.02766 0.02925 0.03093 0.03393 0.03776 0.03858 0.03942 0.03994 0.04512 0.04816 0.04842 0.05282 0.05549 0.05597 0.05971 0.05980 0.06048 0.06122 0.06152 0.06392 0.06898 0.07195 0.07665 0.07770 0.07898 0.10408 0.10485 0.10504 0.12838 0.13674 0.14112 0.14815 0.14970 0.17555 0.18167 0.18869 0.19899 0.20202 0.21317 0.21413 0.22267 0.25718 0.27220 0.27720 0.28424 0.29104 0.31494 0.32358 0.32457 0.32750 0.32898 0.32980 0.33369 0.33496 0.33591 0.33643 0.34035 0.35160 0.35347 0.36249 0.38303 0.38576 0.41360 0.46727 0.49555 0.57108 0.60013 6.148900833e-14 0.00000000e+00 Linear search 1 2 0.00003516 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 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 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 2.74768 2.05937 2.05468 2.05892 2.03485 2.59681 2.57210 2.56615 3.04082 2.49378 2.46112 2.45090 1.91806 2.69121 3.03676 3.03683 2.90062 2.07277 2.08206 2.90056 2.07279 2.08204 2.89461 2.07175 2.07633 2.89457 2.07174 2.07636 2.07060 2.07672 1.91501 1.87970 1.91290 1.91735 1.92106 1.91737 2.31883 2.11893 1.84542 1.81586 2.57228 1.89504 2.23162 2.09781 1.95373 1.82329 1.98647 1.80838 1.66310 2.04912 2.04902 1.82336 1.82260 1.98715 1.95106 1.96362 1.87549 1.92592 1.89614 1.84673 1.95084 1.96344 1.87585 1.92595 1.89614 1.84677 1.95709 1.93704 1.90417 1.91348 1.89379 1.85493 1.95690 1.93713 1.90426 1.91351 1.89375 1.85495 1.96325 1.91643 1.90286 1.91648 1.90280 1.85900 1.09682 -2.03746 -3.09987 0.04904 -1.01454 2.13437 -3.14109 0.00166 0.00029 -3.14014 0.00618 3.14095 -3.13524 -0.00046 -0.00004 3.14089 -3.14151 -1.23369 1.23477 0.00128 1.90909 -1.90563 3.13579 0.00043 -0.00023 -0.00149 -2.09738 2.09409 -3.00720 -0.82875 1.19705 -1.19298 0.98548 3.01128 0.78441 2.96286 -1.29453 3.00671 0.82852 -1.19744 1.19298 -0.98521 -3.01117 -0.78486 -2.96305 1.29418 -0.89261 -3.03921 1.20579 -3.09187 1.04471 -0.99347 1.17407 -0.97254 -3.01072 0.89353 3.04010 -1.20477 3.09242 -1.04419 0.99412 -1.17346 0.97311 3.01142 1.02859 -3.11477 -1.08423 -3.09475 -0.95492 1.07562 -1.07583 1.06399 3.09453 -1.02909 3.11429 1.08376 3.09425 0.95445 -1.07608 1.07531 -1.06449 -3.09502 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -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 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00011 -0.00014 -0.00011 -0.00014 -0.00011 -0.00013 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00002 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00001 0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00002 0.00002 0.00002 0.00002 0.00001 0.00001 0.00002 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 -0.00001 -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 2.74768 2.05937 2.05468 2.05892 2.03485 2.59681 2.57210 2.56615 3.04082 2.49379 2.46112 2.45090 1.91806 2.69123 3.03676 3.03683 2.90062 2.07277 2.08206 2.90056 2.07279 2.08204 2.89461 2.07175 2.07633 2.89457 2.07174 2.07636 2.07060 2.07672 1.91501 1.87970 1.91291 1.91735 1.92106 1.91737 2.31883 2.11893 1.84542 1.81586 2.57228 1.89505 2.23162 2.09781 1.95373 1.82329 1.98647 1.80839 1.66309 2.04912 2.04901 1.82336 1.82260 1.98716 1.95106 1.96361 1.87549 1.92592 1.89614 1.84673 1.95084 1.96344 1.87585 1.92595 1.89615 1.84677 1.95709 1.93704 1.90417 1.91348 1.89379 1.85493 1.95690 1.93713 1.90426 1.91351 1.89375 1.85495 1.96325 1.91643 1.90286 1.91648 1.90280 1.85900 1.09670 -2.03760 -3.09998 0.04890 -1.01464 2.13424 -3.14109 0.00168 0.00029 -3.14013 0.00615 3.14095 -3.13526 -0.00046 -0.00004 3.14088 -3.14152 -1.23370 1.23477 0.00128 1.90910 -1.90562 3.13581 0.00043 -0.00023 -0.00150 -2.09738 2.09408 -3.00722 -0.82876 1.19703 -1.19300 0.98546 3.01125 0.78439 2.96285 -1.29454 3.00672 0.82853 -1.19742 1.19300 -0.98519 -3.01115 -0.78485 -2.96303 1.29420 -0.89260 -3.03921 1.20580 -3.09186 1.04471 -0.99346 1.17408 -0.97253 -3.01071 0.89352 3.04009 -1.20478 3.09241 -1.04420 0.99411 -1.17347 0.97310 3.01141 1.02859 -3.11477 -1.08423 -3.09475 -0.95492 1.07561 -1.07583 1.06399 3.09453 -1.02909 3.11429 1.08376 3.09425 0.95445 -1.07608 1.07531 -1.06449 -3.09502 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000002 0.000000 0.000199 0.000035 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.350366e-11 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 1 2 2 2 4 4 5 6 7 8 9 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 5 10 11 12 3 4 5 7 13 6 7 8 9 13 14 15 16 27 28 17 25 26 18 19 20 18 21 22 23 24 1.454 1.0898 1.0873 1.0895 1.0768 1.3742 1.3611 1.3579 1.6091 1.3197 1.3024 1.297 1.015 1.4241 1.607 1.607 1.5349 1.0969 1.1018 1.5349 1.0969 1.1018 1.5318 1.0963 1.0987 1.5317 1.0963 1.0988 1.0957 1.099 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 10 10 11 3 3 4 2 2 7 1 1 2 5 4 8 4 4 4 9 9 14 13 13 13 16 16 27 13 13 13 17 17 25 14 14 14 18 18 19 15 15 15 18 18 21 16 16 16 17 17 23 1 1 1 1 1 1 2 2 2 4 4 4 5 5 5 6 7 9 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 10 11 12 11 12 12 4 5 5 7 13 13 2 6 6 7 6 13 9 14 15 14 15 15 16 27 28 27 28 28 17 25 26 25 26 26 18 19 20 19 20 20 18 21 22 21 22 22 17 23 24 23 24 24 109.722 107.699 109.6014 109.8558 110.0685 109.8574 132.8594 121.4056 105.735 104.0413 147.3808 108.5779 127.8626 120.1959 111.9403 104.4667 113.8166 103.6125 95.2886 117.4057 117.4 104.4708 104.4274 113.8555 111.7872 112.5069 107.4579 110.347 108.6407 105.8101 111.7747 112.4967 107.4784 110.3488 108.6411 105.812 112.1328 110.9844 109.1007 109.6344 108.5061 106.2796 112.1222 110.9891 109.1062 109.6361 108.5042 106.2807 112.4859 109.8033 109.0257 109.806 109.0222 106.5127 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 11 11 12 12 3 3 5 5 3 3 4 4 2 13 2 2 2 7 7 7 1 2 5 8 8 8 4 4 4 9 9 9 15 15 15 4 4 4 9 9 9 14 14 14 13 13 13 27 27 27 28 28 28 13 13 13 25 25 25 26 26 26 14 14 14 19 19 19 20 20 20 15 15 15 21 21 21 22 22 1 1 1 1 1 1 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 6 9 9 9 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 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 5 5 5 5 5 5 4 4 4 4 5 5 5 5 7 7 13 13 13 13 13 13 6 6 7 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 2 6 2 6 2 6 7 13 7 13 1 6 1 6 6 6 9 14 15 9 14 15 7 7 4 4 14 15 16 27 28 16 27 28 16 27 28 17 25 26 17 25 26 17 25 26 18 19 20 18 19 20 18 19 20 18 21 22 18 21 22 18 21 22 17 23 24 17 23 24 17 23 24 16 23 24 16 23 24 16 23 62.8429 -116.7379 -177.6094 2.8097 -58.1286 122.2906 -179.9714 0.0952 0.0166 -179.9168 0.3539 179.9633 -179.6358 -0.0264 -0.0023 179.9598 -179.9951 -70.6854 70.7471 0.0731 109.3828 -109.1846 179.6677 0.0245 -0.0134 -0.0855 -120.1709 119.9827 -172.3 -47.4836 68.5861 -68.3526 56.4638 172.5335 44.9431 169.7595 -74.1708 172.2718 47.4707 -68.6081 68.3525 -56.4485 -172.5274 -44.9691 -169.7702 74.151 -51.1426 -174.134 69.0869 -177.1512 59.8573 -56.9217 67.2692 -55.7223 -172.5013 51.1956 174.185 -69.0284 177.1828 -59.8278 56.9588 -67.2342 55.7553 172.5418 58.9338 -178.4631 -62.1218 -177.3162 -54.7131 61.6282 -61.6408 60.9623 177.3036 -58.9628 178.4357 62.0948 177.2873 54.6858 -61.6551 61.6107 -60.9908 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 (5D, 7F) 1 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 1 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 7 No pseudopotential on this center. 6 7 No pseudopotential on this center. 7 7 No pseudopotential on this center. 8 1 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 1 No pseudopotential on this center. 13 5 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 6 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 1 No pseudopotential on this center. 21 1 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 1 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 1 No pseudopotential on this center. 28 28 28 1.00e+00 60 F 0.000000 2.531602 0.000000 2.828500 1.078035 0.000000 3.607986 1.375823 2.252489 0.000000 1.453510 1.362695 2.133107 2.182907 0.000000 2.405210 2.228031 3.236278 2.234490 1.323735 0.000000 3.462503 2.156381 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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 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|3 H 1S|2S|3S|4S|5PX|5PY|5PZ|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|5 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 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|8 H 1S|2S|3S|4S|5PX|5PY|5PZ|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 H 1S|2S|3S|4S|5PX|5PY|5PZ|13 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|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 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|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 H 1S|2S|3S|4S|5PX|5PY|5PZ|21 H 1S|2S|3S|4S|5PX|5PY|5PZ|22 H 1S|2S|3S|4S|5PX|5PY|5PZ|23 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 H 1S|2S|3S|4S|5PX|5PY|5PZ|27 H 1S|2S|3S|4S|5PX|5PY|5PZ|28 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10433 0.88493 0.17321 0.23612 0.23048 0.74026 0.44113 0.55647 0.54790 0.49074 0.11614 0.35473 0.33054 0.10921 -0.00377 0.00524 0.01267 0.01071 0.01382 0.00785 0.01933 0.00579 1.10437 0.88462 0.22790 0.22075 0.19297 0.75144 0.51419 0.49137 0.48500 0.49965 0.16542 0.16606 0.35999 0.42760 0.02753 0.05548 0.01999 0.00643 0.01132 0.00939 0.01604 0.03019 0.26885 0.48218 0.01738 -0.05878 0.00525 0.01406 0.00674 1.10459 0.88441 0.25526 0.20654 0.16360 0.77171 0.56634 0.48304 0.42228 0.51495 0.20475 0.12313 0.31932 -0.09199 -0.02605 0.00687 0.04164 0.00626 0.01244 0.01362 0.02885 0.01620 1.09540 0.89597 0.25763 0.24752 0.28213 0.87199 0.59587 0.57667 0.63957 0.60445 0.31102 0.25790 0.51601 -0.34306 -0.07652 -0.09994 -0.05233 0.00386 0.00670 0.01132 0.01519 0.01700 1.09591 0.89541 0.22241 0.27962 0.23358 0.93038 0.52892 0.62933 0.54106 0.82074 0.14322 0.26269 0.40056 0.13940 0.19640 0.06543 0.01558 0.00654 0.01133 0.00841 0.01427 0.01926 1.09560 0.89571 0.25572 0.26749 0.24648 0.89611 0.59233 0.60570 0.57114 0.71091 0.26402 0.31677 0.48451 -0.51127 0.17087 -0.05264 -0.03276 0.00455 0.00776 0.00635 0.01765 0.01102 0.18761 0.42960 0.00503 0.02041 0.04184 0.01125 0.00495 0.25577 0.58513 0.24938 -0.01539 0.00747 0.00466 0.00182 0.27070 0.47505 0.02839 -0.00722 0.00357 0.00726 0.01114 0.26955 0.46852 0.02036 0.00639 0.00362 0.01336 0.00512 0.27071 0.47540 0.03213 -0.00587 0.00539 0.00639 0.01022 1.13233 0.85461 0.15961 0.10869 0.19945 0.61891 0.36878 0.29008 0.43755 0.19482 0.04142 0.12448 0.12906 0.16582 0.07403 -0.04164 0.03719 0.03594 0.02478 0.01891 0.03487 0.01301 1.10431 0.88498 0.20657 0.21254 0.21970 0.72873 0.50188 0.50449 0.51839 0.48171 0.25410 0.35516 0.36286 -0.11213 -0.02423 -0.00275 0.00402 0.01251 0.00707 0.00553 0.01097 0.00955 1.10431 0.88498 0.20276 0.20946 0.22659 0.72873 0.49280 0.49723 0.53469 0.48175 0.25323 0.35374 0.36511 -0.11188 -0.01682 0.02123 -0.02752 0.00851 0.00905 0.00768 0.01000 0.01038 1.10435 0.88505 0.20947 0.21420 0.20994 0.73291 0.50920 0.50875 0.50645 0.48270 0.25526 0.33596 0.26152 0.17881 -0.02304 0.00797 0.00312 0.01279 0.01359 0.01021 0.01106 0.01275 1.10435 0.88505 0.20880 0.21264 0.21218 0.73290 0.51065 0.50790 0.50586 0.48271 0.23223 0.31427 0.30624 0.17835 -0.01154 -0.01616 0.01572 0.01456 0.01165 0.00859 0.01311 0.01251 1.10433 0.88504 0.21518 0.21134 0.20888 0.73410 0.50862 0.50583 0.51228 0.47701 0.34413 0.30574 0.20697 0.04758 0.05123 -0.04887 -0.03117 0.01730 0.00873 0.01113 0.01524 0.00653 0.27465 0.48897 0.05978 -0.01897 0.00626 0.00716 0.00820 0.27368 0.48566 0.06727 0.00433 0.00555 0.01123 0.00440 0.27465 0.48897 0.05976 -0.01899 0.00499 0.00578 0.01086 0.27368 0.48565 0.06731 0.00445 0.00557 0.01117 0.00443 0.27423 0.48782 0.06025 -0.01335 0.01227 0.00471 0.00467 0.27335 0.48640 0.06976 0.02244 0.00560 0.01108 0.00442 0.27226 0.48787 0.07137 -0.00943 0.00570 0.00783 0.00962 0.26977 0.49061 0.07002 -0.02622 0.00569 0.01102 0.00626 0.27227 0.48785 0.07136 -0.00920 0.00496 0.00665 0.01154 0.26977 0.49063 0.07002 -0.02621 0.00586 0.01157 0.00554 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 C C H C N N N H H H H H B C C C C C H H H H H H H H H H -0.387835 -0.667715 0.264314 -0.027753 0.365638 -0.460437 0.175960 0.299310 -0.088833 0.211105 0.213066 0.205646 -0.022709 -0.245948 -0.245999 -0.443030 -0.442553 -0.297151 0.173940 0.147875 0.173983 0.147737 0.169400 0.126964 0.154775 0.172849 0.154577 0.172824 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 41 42 43 44 45 46 47 48 49 50 O O O O O V V V V V -0.387987 -0.367603 -0.365350 -0.344655 -0.321803 0.033080 0.035055 0.048501 0.055344 0.060061 1.150937 1.399365 1.357118 1.390090 1.354680 1.711178 0.139510 0.131504 0.133112 0.183729 5.012838894586D+02 6.5306 -0.7283 -0.8661 6.6280 -89.6238 -77.0583 -79.5993 -10.5751 3.4242 1.2457 -7.5300 5.0355 2.4945 -10.5751 3.4242 1.2457 708.4939 320.4170 -158.4960 227.2003 149.7287 -65.7693 220.7346 115.4503 -50.9541 -7.2293 -6619.3607 -1547.1227 -744.0228 -1536.2740 706.0995 -1372.7213 287.9506 666.5011 306.9298 -1390.3235 -1213.9585 -396.5038 129.1262 224.4516 -472.1833 0 -503.4898349 4.64E-9 1.1E-6 -5.5983557,3.7437438,1.8546119,-7.8623236,2.5457894,0.926172 C01 [X(C8H16B1N3)] 2.5693482 -0.2865519 -0.3407591 -0.000001142 0.000001984 -0.000000384 0.000000330 0.000000331 -0.000001081 0.000000176 0.000000312 -0.000002115 -0.000000602 -0.000000048 0.000000067 0.000000248 0.000000319 -0.000000049 0.000000034 0.000001730 0.000001170 -0.000000685 0.000000633 0.000001508 -0.000000640 0.000001106 0.000001906 -0.000000038 0.000000910 0.000001736 -0.000000600 0.000002224 -0.000001075 -0.000000289 0.000001638 0.000000392 -0.000000054 0.000000356 -0.000001145 -0.000000164 -0.000001403 0.000000378 -0.000000383 0.000000872 -0.000000343 0.000000558 -0.000001884 0.000000024 -0.000000089 0.000000470 0.000000163 0.000000807 -0.000002070 0.000000318 0.000000354 -0.000000932 -0.000000362 -0.000000419 0.000001168 -0.000000337 -0.000000382 0.000000588 0.000001358 0.000001033 -0.000003217 0.000000071 0.000000484 -0.000002035 0.000001595 0.000000331 -0.000001227 -0.000000010 0.000000475 -0.000001058 -0.000001537 0.000000713 -0.000002375 0.000000472 0.000000870 -0.000001755 -0.000001226 -0.000000784 0.000002168 0.000000124 -0.000000141 0.000001194 -0.000001618 148.9167 AuxInfo=1/0/N:1,18,16,17,14,15,2,4,13,7,6,5/E:(3,4)(5,6)/CRV:7.3,8.3,9.4,11.2/rA:28nCC3HC3NN2NHHHHHB4CCCCCHHHHHHHHHH/rB:;s2;s2;s1s2;s5;s4s6;s7;;s1;s1;s1;s4s9;s13;s13;s14;s15;s16s17;s16;s16;s17;s17;s18;s18;s15;s15;s14;s14;/rC:1.6977,-.5236,-.0919;-.5147,-1.6599,.3666;-.0906,-2.6482,.4205;-1.7976,-1.185,.496;.261,-.5673,.1276;-.4488,.5448,.0996;-1.6718,.1558,.3213;-2.9445,.3462,.4826;-3.7957,-.1756,.6657;1.9488,-1.0788,-.9953;1.9828,.5192,-.2081;2.2119,-.9543,.7667;-3.3483,-1.5243,.7601;-4.1456,-2.2943,-.4034;-3.7631,-1.9807,2.2441;-5.6478,-2.3842,-.1013;-5.2861,-2.087,2.4023;-5.9225,-2.9389,1.2998;-6.1624,-2.9997,-.8485;-6.0894,-1.3806,-.1719;-5.5513,-2.4968,3.3839;-5.7231,-1.0797,2.3607;-7.0032,-3.0124,1.4647;-5.5264,-3.962,1.3641;-3.3441,-1.3252,3.0173;-3.3205,-2.9741,2.4206;-3.9813,-1.8474,-1.3915;-3.7368,-3.3156,-.4641; Gaussian 16 GINC-IRENE3254 ZOUBRITL QHBcyclo-TS1 ES64L-G16RevC.01 RwB97XD GenECP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/GenECP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.9167 AuxInfo=1/0/N:1,18,16,17,14,15,2,4,13,7,6,5/E:(3,4)(5,6)/CRV:7.3,8.3,9.4,11.2/rA:28nCC3HC3NN2NHHHHHB4CCCCCHHHHHHHHHH/rB:;s2;s2;s1s2;s5;s4s6;s7;;s1;s1;s1;s4s9;s13;s13;s14;s15;s16s17;s16;s16;s17;s17;s18;s18;s15;s15;s14;s14;/rC:1.6977,-.5236,-.0919;-.5147,-1.6599,.3666;-.0906,-2.6482,.4205;-1.7976,-1.185,.496;.261,-.5673,.1276;-.4488,.5448,.0996;-1.6718,.1558,.3213;-2.9445,.3462,.4826;-3.7957,-.1756,.6657;1.9488,-1.0788,-.9953;1.9828,.5192,-.2081;2.2119,-.9543,.7667;-3.3483,-1.5243,.7601;-4.1456,-2.2943,-.4034;-3.7631,-1.9807,2.2441;-5.6478,-2.3842,-.1013;-5.2861,-2.087,2.4023;-5.9225,-2.9389,1.2998;-6.1624,-2.9997,-.8485;-6.0894,-1.3806,-.1719;-5.5513,-2.4968,3.3839;-5.7231,-1.0797,2.3607;-7.0032,-3.0124,1.4647;-5.5264,-3.962,1.3641;-3.3441,-1.3252,3.0173;-3.3205,-2.9741,2.4206;-3.9813,-1.8474,-1.3915;-3.7368,-3.3156,-.4641; QHBcyclo-TS1 Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 1 2 2 2 4 4 5 6 7 8 9 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 5 10 11 12 3 4 5 7 13 6 7 8 9 13 14 15 16 27 28 17 25 26 18 19 20 18 21 22 23 24 1.454 1.0898 1.0873 1.0895 1.0768 1.3742 1.3611 1.3579 1.6091 1.3197 1.3024 1.297 1.015 1.4241 1.607 1.607 1.5349 1.0969 1.1018 1.5349 1.0969 1.1018 1.5318 1.0963 1.0987 1.5317 1.0963 1.0988 1.0957 1.099 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 5 5 5 10 10 11 3 3 4 2 2 7 1 1 2 5 4 8 4 4 4 9 9 14 13 13 13 16 16 27 13 13 13 17 17 25 14 14 14 18 18 19 15 15 15 18 18 21 16 16 16 17 17 23 1 1 1 1 1 1 2 2 2 4 4 4 5 5 5 6 7 9 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 10 11 12 11 12 12 4 5 5 7 13 13 2 6 6 7 6 13 9 14 15 14 15 15 16 27 28 27 28 28 17 25 26 25 26 26 18 19 20 19 20 20 18 21 22 21 22 22 17 23 24 23 24 24 109.722 107.699 109.6014 109.8558 110.0685 109.8574 132.8594 121.4056 105.735 104.0413 147.3808 108.5779 127.8626 120.1959 111.9403 104.4667 113.8166 103.6125 95.2886 117.4057 117.4 104.4708 104.4274 113.8555 111.7872 112.5069 107.4579 110.347 108.6407 105.8101 111.7747 112.4967 107.4784 110.3488 108.6411 105.812 112.1328 110.9844 109.1007 109.6344 108.5061 106.2796 112.1222 110.9891 109.1062 109.6361 108.5042 106.2807 112.4859 109.8033 109.0257 109.806 109.0222 106.5127 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 10 10 11 11 12 12 3 3 5 5 3 3 4 4 2 13 2 2 2 7 7 7 1 2 5 8 8 8 4 4 4 9 9 9 15 15 15 4 4 4 9 9 9 14 14 14 13 13 13 27 27 27 28 28 28 13 13 13 25 25 25 26 26 26 14 14 14 19 19 19 20 20 20 15 15 15 21 21 21 22 22 22 1 1 1 1 1 1 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 6 9 9 9 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 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 5 5 5 5 5 5 4 4 4 4 5 5 5 5 7 7 13 13 13 13 13 13 6 6 7 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 2 6 2 6 2 6 7 13 7 13 1 6 1 6 6 6 9 14 15 9 14 15 7 7 4 4 14 15 16 27 28 16 27 28 16 27 28 17 25 26 17 25 26 17 25 26 18 19 20 18 19 20 18 19 20 18 21 22 18 21 22 18 21 22 17 23 24 17 23 24 17 23 24 16 23 24 16 23 24 16 23 24 62.8429 -116.7379 -177.6094 2.8097 -58.1286 122.2906 -179.9714 0.0952 0.0166 -179.9168 0.3539 179.9633 -179.6358 -0.0264 -0.0023 179.9598 -179.9951 -70.6854 70.7471 0.0731 109.3828 -109.1846 179.6677 0.0245 -0.0134 -0.0855 -120.1709 119.9827 -172.3 -47.4836 68.5861 -68.3526 56.4638 172.5335 44.9431 169.7595 -74.1708 172.2718 47.4707 -68.6081 68.3525 -56.4485 -172.5274 -44.9691 -169.7702 74.151 -51.1426 -174.134 69.0869 -177.1512 59.8573 -56.9217 67.2692 -55.7223 -172.5013 51.1956 174.185 -69.0284 177.1828 -59.8278 56.9588 -67.2342 55.7553 172.5418 58.9338 -178.4631 -62.1218 -177.3162 -54.7131 61.6282 -61.6408 60.9623 177.3036 -58.9628 178.4357 62.0948 177.2873 54.6858 -61.6551 61.6107 -60.9908 -177.3317 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. saddle point Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. -0.05573 0.00015 0.00323 0.00368 0.00407 0.00485 0.00493 0.00999 0.01135 0.01301 0.01571 0.02741 0.02845 0.03057 0.03345 0.03700 0.03799 0.03861 0.03911 0.04418 0.04784 0.04847 0.05222 0.05514 0.05561 0.05904 0.05937 0.06006 0.06045 0.06090 0.06331 0.06819 0.07097 0.07590 0.07646 0.07768 0.10300 0.10313 0.10374 0.12703 0.13484 0.14015 0.14659 0.14947 0.17486 0.18008 0.18712 0.19844 0.20042 0.21192 0.21233 0.22047 0.25429 0.26967 0.27434 0.27824 0.28761 0.31211 0.31869 0.31952 0.32246 0.32388 0.32486 0.32869 0.33006 0.33150 0.33248 0.33677 0.34659 0.34894 0.35747 0.37593 0.37959 0.40607 0.46490 0.48757 0.56581 0.59414 R12 R13 R14 A18 A11 1 0.67702 -0.64072 0.17480 -0.16250 -0.11218 A12 A17 D44 D35 D46 Angle between quadratic step and forces= 84.09 degrees. 1 2 0.00004177 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 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 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 2.74768 2.05937 2.05468 2.05892 2.03485 2.59681 2.57210 2.56615 3.04082 2.49378 2.46112 2.45090 1.91806 2.69121 3.03676 3.03683 2.90062 2.07277 2.08206 2.90056 2.07279 2.08204 2.89461 2.07175 2.07633 2.89457 2.07174 2.07636 2.07060 2.07672 1.91501 1.87970 1.91290 1.91735 1.92106 1.91737 2.31883 2.11893 1.84542 1.81586 2.57228 1.89504 2.23162 2.09781 1.95373 1.82329 1.98647 1.80838 1.66310 2.04912 2.04902 1.82336 1.82260 1.98715 1.95106 1.96362 1.87549 1.92592 1.89614 1.84673 1.95084 1.96344 1.87585 1.92595 1.89614 1.84677 1.95709 1.93704 1.90417 1.91348 1.89379 1.85493 1.95690 1.93713 1.90426 1.91351 1.89375 1.85495 1.96325 1.91643 1.90286 1.91648 1.90280 1.85900 1.09682 -2.03746 -3.09987 0.04904 -1.01454 2.13437 -3.14109 0.00166 0.00029 -3.14014 0.00618 3.14095 -3.13524 -0.00046 -0.00004 3.14089 -3.14151 -1.23369 1.23477 0.00128 1.90909 -1.90563 3.13579 0.00043 -0.00023 -0.00149 -2.09738 2.09409 -3.00720 -0.82875 1.19705 -1.19298 0.98548 3.01128 0.78441 2.96286 -1.29453 3.00671 0.82852 -1.19744 1.19298 -0.98521 -3.01117 -0.78486 -2.96305 1.29418 -0.89261 -3.03921 1.20579 -3.09187 1.04471 -0.99347 1.17407 -0.97254 -3.01072 0.89353 3.04010 -1.20477 3.09242 -1.04419 0.99412 -1.17346 0.97311 3.01142 1.02859 -3.11477 -1.08423 -3.09475 -0.95492 1.07562 -1.07583 1.06399 3.09453 -1.02909 3.11429 1.08376 3.09425 0.95445 -1.07608 1.07531 -1.06449 -3.09502 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 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 -0.00014 -0.00016 -0.00014 -0.00016 -0.00013 -0.00016 0.00000 0.00001 0.00000 0.00001 -0.00003 0.00000 -0.00003 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00001 0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00002 0.00002 0.00002 0.00003 0.00002 0.00002 0.00002 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 -0.00001 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 0.00002 -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 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00014 -0.00016 -0.00014 -0.00016 -0.00013 -0.00016 0.00000 0.00001 0.00000 0.00001 -0.00003 0.00000 -0.00003 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00001 0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00002 0.00002 0.00002 0.00003 0.00002 0.00002 0.00002 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 -0.00001 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 2.74768 2.05937 2.05468 2.05892 2.03485 2.59681 2.57210 2.56615 3.04082 2.49379 2.46112 2.45090 1.91806 2.69123 3.03676 3.03683 2.90062 2.07277 2.08206 2.90056 2.07279 2.08204 2.89461 2.07175 2.07633 2.89457 2.07174 2.07636 2.07060 2.07672 1.91501 1.87970 1.91291 1.91735 1.92106 1.91737 2.31883 2.11893 1.84542 1.81586 2.57228 1.89505 2.23162 2.09781 1.95373 1.82329 1.98648 1.80839 1.66309 2.04912 2.04901 1.82336 1.82260 1.98716 1.95106 1.96361 1.87549 1.92592 1.89614 1.84673 1.95084 1.96344 1.87585 1.92595 1.89615 1.84677 1.95709 1.93704 1.90417 1.91348 1.89379 1.85493 1.95690 1.93713 1.90426 1.91351 1.89375 1.85495 1.96325 1.91643 1.90286 1.91648 1.90280 1.85900 1.09668 -2.03763 -3.10001 0.04887 -1.01467 2.13421 -3.14109 0.00167 0.00029 -3.14013 0.00615 3.14095 -3.13526 -0.00046 -0.00004 3.14088 -3.14152 -1.23370 1.23477 0.00128 1.90910 -1.90562 3.13582 0.00043 -0.00023 -0.00149 -2.09738 2.09408 -3.00722 -0.82876 1.19703 -1.19300 0.98546 3.01125 0.78439 2.96285 -1.29454 3.00672 0.82854 -1.19742 1.19300 -0.98519 -3.01114 -0.78484 -2.96303 1.29420 -0.89260 -3.03920 1.20580 -3.09186 1.04472 -0.99346 1.17408 -0.97253 -3.01071 0.89352 3.04009 -1.20478 3.09241 -1.04420 0.99411 -1.17347 0.97310 3.01141 1.02859 -3.11477 -1.08423 -3.09475 -0.95492 1.07561 -1.07583 1.06399 3.09453 -1.02909 3.11429 1.08376 3.09425 0.95445 -1.07608 1.07531 -1.06449 -3.09502 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000002 0.000000 0.000244 0.000042 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.505816e-11 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 1 2 2 2 4 4 5 6 7 8 9 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 5 10 11 12 3 4 5 7 13 6 7 8 9 13 14 15 16 27 28 17 25 26 18 19 20 18 21 22 23 24 1.454 1.0898 1.0873 1.0895 1.0768 1.3742 1.3611 1.3579 1.6091 1.3197 1.3024 1.297 1.015 1.4241 1.607 1.607 1.5349 1.0969 1.1018 1.5349 1.0969 1.1018 1.5318 1.0963 1.0987 1.5317 1.0963 1.0988 1.0957 1.099 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 10 10 11 3 3 4 2 2 7 1 1 2 5 4 8 4 4 4 9 9 14 13 13 13 16 16 27 13 13 13 17 17 25 14 14 14 18 18 19 15 15 15 18 18 21 16 16 16 17 17 23 1 1 1 1 1 1 2 2 2 4 4 4 5 5 5 6 7 9 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 10 11 12 11 12 12 4 5 5 7 13 13 2 6 6 7 6 13 9 14 15 14 15 15 16 27 28 27 28 28 17 25 26 25 26 26 18 19 20 19 20 20 18 21 22 21 22 22 17 23 24 23 24 24 109.722 107.699 109.6014 109.8558 110.0685 109.8574 132.8594 121.4056 105.735 104.0413 147.3808 108.5779 127.8626 120.1959 111.9403 104.4667 113.8166 103.6125 95.2886 117.4057 117.4 104.4708 104.4274 113.8555 111.7872 112.5069 107.4579 110.347 108.6407 105.8101 111.7747 112.4967 107.4784 110.3488 108.6411 105.812 112.1328 110.9844 109.1007 109.6344 108.5061 106.2796 112.1222 110.9891 109.1062 109.6361 108.5042 106.2807 112.4859 109.8033 109.0257 109.806 109.0222 106.5127 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 11 11 12 12 3 3 5 5 3 3 4 4 2 13 2 2 2 7 7 7 1 2 5 8 8 8 4 4 4 9 9 9 15 15 15 4 4 4 9 9 9 14 14 14 13 13 13 27 27 27 28 28 28 13 13 13 25 25 25 26 26 26 14 14 14 19 19 19 20 20 20 15 15 15 21 21 21 22 22 1 1 1 1 1 1 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 6 9 9 9 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 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 5 5 5 5 5 5 4 4 4 4 5 5 5 5 7 7 13 13 13 13 13 13 6 6 7 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 2 6 2 6 2 6 7 13 7 13 1 6 1 6 6 6 9 14 15 9 14 15 7 7 4 4 14 15 16 27 28 16 27 28 16 27 28 17 25 26 17 25 26 17 25 26 18 19 20 18 19 20 18 19 20 18 21 22 18 21 22 18 21 22 17 23 24 17 23 24 17 23 24 16 23 24 16 23 24 16 23 62.8429 -116.7379 -177.6094 2.8097 -58.1286 122.2906 -179.9714 0.0952 0.0166 -179.9168 0.3539 179.9633 -179.6358 -0.0264 -0.0023 179.9598 -179.9951 -70.6854 70.7471 0.0731 109.3828 -109.1846 179.6677 0.0245 -0.0134 -0.0855 -120.1709 119.9827 -172.3 -47.4836 68.5861 -68.3526 56.4638 172.5335 44.9431 169.7595 -74.1708 172.2718 47.4707 -68.6081 68.3525 -56.4485 -172.5274 -44.9691 -169.7702 74.151 -51.1426 -174.134 69.0869 -177.1512 59.8573 -56.9217 67.2692 -55.7223 -172.5013 51.1956 174.185 -69.0284 177.1828 -59.8278 56.9588 -67.2342 55.7553 172.5418 58.9338 -178.4631 -62.1218 -177.3162 -54.7131 61.6282 -61.6408 60.9623 177.3036 -58.9628 178.4357 62.0948 177.2873 54.6858 -61.6551 61.6107 -60.9908 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2.529048 0.000000 2.823931 1.076795 0.000000 3.605638 1.374173 2.249629 0.000000 1.454010 1.361095 2.130615 2.180684 0.000000 2.405364 2.221782 3.229017 2.229014 1.319654 0.000000 3.462093 2.153570 3.220656 1.357948 2.072767 1.302368 0.000000 4.757857 3.153148 4.137100 1.913144 3.352064 2.532723 1.296958 0.000000 5.556306 3.613568 4.461161 2.244970 4.110962 3.469980 2.176969 1.014994 0.000000 1.089772 2.874242 2.937128 4.033785 2.090736 3.095778 4.045599 5.306605 6.047663 0.000000 1.087290 3.363928 3.837512 4.206125 2.063396 2.451115 3.710564 4.978482 5.885288 1.781774 0.000000 1.089533 2.844652 2.879316 4.025271 2.089052 3.125983 4.063742 5.325503 6.058686 1.785930 1.781594 0.000000 5.214333 2.864013 3.462819 1.609133 3.787202 3.622706 2.413640 1.933585 1.424126 5.598150 5.790779 5.589288 0.000000 6.113617 3.765448 4.152925 2.748121 4.762592 4.688200 3.556320 3.033091 2.398809 6.242533 6.746132 6.601640 1.606983 0.000000 6.115571 3.765653 4.154316 2.748072 4.761383 4.686259 3.554595 3.031088 2.398142 6.628206 6.728844 6.239889 1.607023 2.693283 0.000000 7.577511 5.205047 5.587888 4.076599 6.186090 5.970664 4.736949 3.886369 2.982750 7.759636 8.164976 8.035708 2.601822 1.534943 3.035779 0.000000 7.578841 5.205108 5.588922 4.076377 6.185015 5.968883 4.735353 3.884399 2.981728 8.056331 8.151233 7.757437 2.601635 3.035727 1.534909 2.547002 0.000000 8.114086 5.634843 5.905002 4.553772 6.725671 6.598308 5.348172 4.508672 3.544230 8.407465 8.759314 8.389934 2.986494 2.544401 2.544196 1.531764 1.531741 0.000000 8.275533 5.930253 6.212920 4.914442 6.937509 6.790198 5.611637 4.829213 3.983674 8.336813 8.895835 8.770431 3.561444 2.182486 4.044677 1.096325 3.488397 2.162587 0.000000 7.834593 5.607676 6.159864 4.347860 6.409339 5.966367 4.703105 3.647015 2.723048 8.085968 8.292844 8.365090 2.898852 2.160336 3.407199 1.098749 2.787577 2.149872 1.756282 0.000000 8.277869 5.930644 6.214861 4.914358 6.936139 6.787711 5.609488 4.826564 3.982374 8.800035 8.874735 8.336433 3.561385 4.044860 2.182508 3.488398 1.096316 2.162582 4.305845 3.765524 0.000000 7.835418 5.607273 6.160398 4.347159 6.407802 5.964054 4.700957 3.644355 2.721366 8.373905 8.278665 8.094525 2.898196 3.406500 2.160386 2.787303 1.098760 2.149836 3.765455 2.576582 1.756297 0.000000 9.182807 6.718388 7.000566 5.601440 7.780490 7.581384 6.306260 5.358910 4.355980 9.483142 9.798920 9.467921 4.008719 3.488794 3.488652 2.164285 2.164300 1.095714 2.461351 2.485147 2.461226 2.485332 0.000000 8.132092 5.604678 5.671413 4.729615 6.822573 6.905939 5.735992 5.099397 4.221413 8.352196 8.884875 8.323725 3.324404 2.795014 2.794502 2.156736 2.156671 1.098955 2.495276 3.056078 2.495401 3.056031 1.758633 0.000000 5.977431 3.891563 4.367999 2.961126 4.682106 4.515790 3.501215 3.062394 2.656312 6.646601 6.494652 6.005979 2.265960 3.644557 1.096874 4.019273 2.174850 3.493146 5.068694 4.208454 2.525626 2.480180 4.318207 3.801095 0.000000 6.123756 3.717389 3.813030 3.037146 4.886533 5.100610 4.113601 3.862897 3.337304 6.559482 6.873001 6.117382 2.204538 3.019561 1.101770 3.481987 2.156603 2.833324 4.331758 4.114256 2.476343 3.060229 3.804975 2.637814 1.753743 0.000000 5.974385 3.891506 4.366058 2.961448 4.684433 4.519398 3.504363 3.065848 2.657398 5.992859 6.524726 6.619027 2.266044 1.096862 3.644623 2.174848 4.019081 3.493268 2.525745 2.479854 5.068696 4.207476 4.318226 3.801624 4.485202 4.029705 0.000000 6.121097 3.716634 3.810855 3.036726 4.887296 5.102083 4.114806 3.864316 3.337641 6.132829 6.890920 6.517450 2.204235 1.101778 3.019432 2.156633 3.482264 2.833851 2.476099 3.060164 4.332467 4.113939 3.805503 2.638751 4.029433 2.934506 1.753719 0.000000 2.6815471 0.4106746 0.3996419 1 -503.489834932 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111111111 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 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.71D-14 1.15D-09 XBig12= 6.24D+01 2.76D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.71D-14 1.15D-09 XBig12= 1.01D+01 5.27D-01. 84 vectors produced by pass 2 Test12= 1.71D-14 1.15D-09 XBig12= 1.90D-01 5.78D-02. 84 vectors produced by pass 3 Test12= 1.71D-14 1.15D-09 XBig12= 1.62D-03 5.21D-03. 84 vectors produced by pass 4 Test12= 1.71D-14 1.15D-09 XBig12= 1.26D-05 4.10D-04. 84 vectors produced by pass 5 Test12= 1.71D-14 1.15D-09 XBig12= 7.36D-08 2.77D-05. 84 vectors produced by pass 6 Test12= 1.71D-14 1.15D-09 XBig12= 4.74D-10 2.64D-06. 23 vectors produced by pass 7 Test12= 1.71D-14 1.15D-09 XBig12= 2.73D-12 1.92D-07. 3 vectors produced by pass 8 Test12= 1.71D-14 1.15D-09 XBig12= 1.70D-14 1.18D-08. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 614 with 87 vectors. Isotropic polarizability for W= 0.000000 149.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. alpha 41 42 43 44 45 46 47 48 49 50 O O O O O V V V V V -0.387987 -0.367603 -0.365350 -0.344655 -0.321803 0.033080 0.035055 0.048501 0.055344 0.060061 1.150937 1.399365 1.357118 1.390090 1.354680 1.711178 0.139510 0.131504 0.133112 0.183729 5.012838893073D+02 PT75292.500S 2021-04-16T00:30:59.000 -10.30710 -10.25797 -10.25761 -10.25754 -10.23370 -10.23368 -6.80693 -1.24425 -1.05039 -0.93838 -0.89027 -0.86773 -0.81341 -0.77322 -0.74929 -0.71790 -0.67433 -0.65691 -0.63560 -0.61254 -0.59029 -0.56042 -0.53790 -0.53074 -0.52660 -0.51275 -0.49770 -0.48421 -0.46817 -0.44112 -0.44085 -0.42647 -0.41326 -0.40229 -0.39491 -0.38799 -0.36760 -0.36535 -0.34465 -0.32180 0.03308 0.03505 0.04850 0.05534 0.06006 0.06338 0.07085 0.07300 0.08002 0.08566 0.08576 0.09012 0.09044 0.09969 0.10040 0.11023 0.11525 0.11693 0.11966 0.12718 0.13954 0.14358 0.14704 0.15375 0.15580 0.15777 0.16350 0.16784 0.17728 0.18250 0.18623 0.18711 0.19099 0.19210 0.19830 0.20065 0.20260 0.20301 0.20957 0.21021 0.21729 0.21785 0.22116 0.22339 0.23071 0.23129 0.23738 0.24604 0.24708 0.24884 0.24956 0.25797 0.25927 0.25986 0.26133 0.26466 0.26792 0.29076 0.29135 0.29637 0.30316 0.30822 0.31705 0.31943 0.32602 0.32661 0.33497 0.33900 0.34655 0.34847 0.35100 0.36153 0.36522 0.36905 0.36969 0.37847 0.38923 0.40336 0.40553 0.40944 0.41101 0.42013 0.42200 0.43458 0.43573 0.44025 0.44313 0.44352 0.46251 0.47665 0.49381 0.50324 0.51360 0.53265 0.53962 0.55147 0.56357 0.56720 0.56771 0.57327 0.58288 0.59151 0.61646 0.63745 0.64378 0.65611 0.66450 0.67566 0.69624 0.69750 0.70765 0.72137 0.72363 0.72913 0.73804 0.74043 0.75410 0.76229 0.77204 0.77717 0.78114 0.78134 0.80487 0.80708 0.81518 0.82191 0.83135 0.84092 0.85098 0.86370 0.86669 0.87392 0.87551 0.88309 0.88608 0.91242 0.92094 0.92481 0.93916 0.94289 0.94396 0.95467 0.97738 0.99706 1.00481 1.01410 1.01909 1.04422 1.06183 1.10460 1.10905 1.11358 1.12730 1.13648 1.16965 1.19599 1.20101 1.24568 1.25359 1.25447 1.29155 1.31509 1.32099 1.33410 1.35141 1.36094 1.38838 1.39854 1.40389 1.42762 1.46308 1.47032 1.50039 1.50669 1.54449 1.56974 1.57810 1.58766 1.62257 1.62624 1.63591 1.64337 1.65053 1.66548 1.67622 1.68862 1.69266 1.71192 1.72150 1.73240 1.73425 1.74981 1.75277 1.77007 1.77108 1.78810 1.80050 1.81321 1.82397 1.82765 1.84819 1.86869 1.88715 1.88791 1.90454 1.91301 1.91975 1.92743 1.93503 1.93918 1.95664 1.97835 1.99412 2.00552 2.00652 2.03193 2.07349 2.10477 2.12211 2.12530 2.14975 2.15362 2.18471 2.18968 2.19572 2.21235 2.23837 2.29215 2.30263 2.31593 2.32665 2.36554 2.36593 2.39158 2.39362 2.43234 2.44094 2.45717 2.46300 2.48426 2.49394 2.51268 2.52080 2.54186 2.58088 2.59440 2.59675 2.60717 2.61725 2.63980 2.65026 2.65208 2.66512 2.69150 2.72518 2.73629 2.75386 2.76176 2.76646 2.77037 2.79984 2.81129 2.82544 2.82911 2.83790 2.85434 2.87535 2.87739 2.90784 2.91431 2.92560 2.92776 2.95569 2.96201 3.01113 3.01751 3.03181 3.05221 3.07840 3.09245 3.10045 3.11934 3.12224 3.15691 3.19948 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0.27226 0.48787 0.07137 -0.00943 0.00570 0.00783 0.00962 0.26977 0.49061 0.07002 -0.02622 0.00569 0.01102 0.00626 0.27227 0.48785 0.07136 -0.00920 0.00496 0.00665 0.01154 0.26977 0.49063 0.07002 -0.02621 0.00586 0.01157 0.00554 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 C C H C N N N H H H H H B C C C C C H H H H H H H H H H -0.387835 -0.667715 0.264314 -0.027753 0.365638 -0.460437 0.175960 0.299310 -0.088833 0.211105 0.213066 0.205646 -0.022709 -0.245948 -0.245999 -0.443030 -0.442553 -0.297151 0.173940 0.147875 0.173983 0.147737 0.169400 0.126964 0.154775 0.172849 0.154577 0.172824 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 4 5 6 7 13 14 15 16 17 18 C C C N N N B C C C C C 0.241982 -0.403401 -0.027753 0.365638 -0.460437 0.475270 -0.111542 0.081453 0.081625 -0.121215 -0.120832 -0.000787 0.00000 184.424 15.908 141.287 -11.368 -4.853 121.582 155.212 3.496 151.894 -6.243 -4.791 116.664 -1374.1460 -6.8664 -0.0006 0.0001 0.0003 4.8907 12.9128 46.2509 55.8848 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -1374.1460 45.9079 55.8633 78.7445 88.8381 206.5006 214.0535 219.9902 250.8691 337.1538 360.0300 386.2599 420.2761 486.2342 501.3192 662.1737 678.5461 687.2003 732.2846 736.0317 761.3265 830.3759 832.5698 854.2500 883.9365 904.2114 917.8334 993.4206 1028.1916 1046.0041 1059.8185 1073.3349 1085.5637 1086.0256 1087.6181 1123.6659 1153.2112 1156.4881 1162.3015 1180.7293 1210.7885 1238.9394 1272.7726 1288.1702 1323.3481 1324.0302 1327.5654 1346.5590 1366.3592 1383.3273 1383.9032 1400.6708 1450.7911 1456.2292 1460.2922 1475.5112 1486.7879 1489.1305 1491.0918 1503.7353 1514.7749 1591.5742 1732.8204 1877.0899 2987.8188 2991.5363 3009.8902 3010.5169 3011.4482 3049.0914 3050.6115 3053.2236 3057.8376 3066.7462 3081.1916 3166.0797 3195.0527 3296.9848 1.0950 1.0507 3.7273 2.9677 4.0597 3.0053 2.9304 1.8569 3.7829 1.9864 5.2745 2.0380 3.1133 1.6840 3.5393 2.7189 3.1074 1.5368 4.7448 3.1011 1.3674 1.4105 2.9844 1.6396 2.6671 1.3663 2.3256 3.4428 1.5689 1.6919 1.2615 2.2058 2.2017 5.1972 1.7436 1.8372 1.3289 1.4081 1.4942 1.6482 1.0307 1.4070 1.5493 1.2442 4.5534 1.5882 1.7972 2.4399 1.3489 1.5223 1.5114 4.4209 1.5586 1.0948 1.0884 2.2301 1.0373 1.0840 1.0931 1.0978 1.2626 4.9642 1.1102 1.0684 1.0669 1.0665 1.0632 1.0680 1.0609 1.0917 1.0931 1.1027 1.0965 1.1001 1.0329 1.1069 1.1053 1.1010 1.2182 0.0013 0.0069 0.0108 0.0189 0.0755 0.0791 0.0529 0.1403 0.1330 0.4028 0.1791 0.3240 0.2346 0.5241 0.7024 0.8429 0.4276 1.4991 0.9898 0.4670 0.5730 1.2188 0.7050 1.2278 0.6582 1.1543 2.0018 0.9772 1.0907 0.8349 1.4972 1.5287 3.6116 1.2152 1.3667 1.0412 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