Gaussian 16 GINC-IRENE3557 ZOUBRITL Me_cyclo-TS1 init DZ ES64L-G16RevC.01 16-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) 180.95679999999993 0 1 AuxInfo=1/0/N:11,15,27,2,4,25,26,3,7,23,24,5,9,22,19;20;21/E:(1,2)(6,7)(10,11);;/CRV:4.3,5.3,8.3,9.3,12.3,13.3;;/rA:37nHC3C3C3C3HC3HC3HCHHHCHHHNH0H0BCCCCCHHHHHHHHHH/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s7;;s11;s11;s11;;s15;s15;s15;s9s11s15;;;s5;s22;s22;s23;s24;s25s26;s25;s25;s26;s26;s27;s27;s24;s24;s23;s23;/rC:.3679,.6431,-1.1225;1.376,.4753,-.7595;2.3152,1.4935,-.8322;1.7347,-.755,-.2227;3.6366,1.3458,-.375;2.003,2.4408,-1.2586;3.0317,-.936,.2296;1.0147,-1.5634,-.1598;3.9729,.094,.1632;3.3247,-1.895,.6449;6.0701,-1.0413,-.2221;6.0348,-.6761,-1.2498;7.1142,-1.0584,.1034;5.6871,-2.0745,-.2104;5.3799,-.5597,2.0383;5.0178,-1.5868,2.206;6.4199,-.5112,2.3739;4.7887,.1199,2.6525;5.3111,-.1487,.6433;6.3679,2.243,-.0891;6.1029,1.5732,.1817;4.595,2.6801,-.5284;5.0419,3.0677,-2.0424;4.3242,3.8783,.5362;6.0393,4.2416,-1.9915;5.389,4.9761,.3453;5.5932,5.4081,-1.1079;6.2411,4.5983,-3.0117;6.9969,3.8674,-1.6028;5.1346,5.8481,.9648;6.3488,4.5994,.7262;6.3472,6.2016,-1.1475;4.6716,5.8505,-1.5035;4.3803,3.5207,1.5431;3.3462,4.2916,.4036;5.5142,2.2404,-2.5297;4.1913,3.3368,-2.6331; /ccc/products/gaussian-16-C.01/system/default/g16/g16 Output=Me_cyclo-TS1.log NProcShared=64 Mem=60GB Chk=Me_cyclo-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 Me_cyclo-TS1 init DZ Add virtual bond connecting atoms N19 and H21 Dist= 3.69D+00. Add virtual bond connecting atoms B22 and H20 Dist= 3.55D+00. Add virtual bond connecting atoms B22 and H21 Dist= 3.78D+00. The following ModRedundant input section has been read: B 20 22 F B 20 21 F B 19 21 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 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 2 3 3 4 4 5 5 7 7 9 11 11 11 11 15 15 15 15 19 20 20 21 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 2 3 4 5 6 7 8 9 22 9 10 19 12 13 14 19 16 17 18 19 21 21 22 22 23 24 25 36 37 26 34 35 27 28 29 27 30 31 32 33 1.0846 1.3871 1.3894 1.406 1.0847 1.3855 1.0843 1.4035 1.65 1.3968 1.0854 1.4423 1.0913 1.0938 1.1019 1.4566 1.1019 1.0938 1.0902 1.456 1.9507 0.7696 1.8781 2.0009 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|estimate D2E/DX2|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|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 1 1 3 2 2 5 2 2 7 3 3 9 4 4 9 5 5 7 12 12 12 13 13 14 16 16 16 17 17 18 9 9 9 11 11 15 19 5 5 5 5 20 20 21 21 23 22 22 22 25 25 36 22 22 22 26 26 34 23 23 23 27 27 28 24 24 24 27 27 30 25 25 25 26 26 32 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 9 9 9 11 11 11 11 11 11 15 15 15 15 15 15 19 19 19 19 19 19 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 3 4 4 5 6 6 7 8 8 9 22 22 9 10 10 7 19 19 13 14 19 14 19 19 17 18 19 18 19 19 11 15 21 15 21 21 22 20 21 23 24 23 24 23 24 24 25 36 37 36 37 37 26 34 35 34 35 35 27 28 29 28 29 29 27 30 31 30 31 31 26 32 33 32 33 33 119.8833 120.4157 119.7009 122.8308 117.8267 119.3421 118.9121 120.7393 120.3484 116.3321 115.5143 128.1508 121.2598 119.5448 119.1954 120.9617 120.0048 119.0295 108.4383 108.2123 109.7296 108.2966 109.2812 112.7814 107.8897 108.4914 113.1631 108.3695 109.0464 109.7605 112.8812 114.2264 98.5881 111.8155 100.8835 117.1762 105.4497 109.779 87.5584 116.0469 116.0042 90.7912 100.1141 104.7873 107.5136 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|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A77 A78 19 19 21 21 20 20 3 3 -1 -2 174.6125 estimate D2E/DX2|estimate D2E/DX2 185.5128 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 22 22 3 3 3 3 9 9 9 9 4 4 10 10 5 5 5 7 7 7 12 12 12 13 13 13 14 14 14 16 16 16 17 17 17 18 18 18 9 11 15 19 19 19 5 5 5 20 20 20 21 21 21 24 24 24 5 5 5 20 20 20 21 21 21 23 23 23 22 22 22 36 36 36 37 37 37 22 22 22 34 34 34 35 35 35 23 23 23 28 28 28 29 29 29 24 24 24 30 30 30 31 31 31 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 19 19 19 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 22 22 22 22 22 22 22 22 9 9 9 9 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 21 21 21 22 22 22 23 23 23 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 5 6 5 6 7 8 7 8 9 22 9 22 9 10 9 10 7 19 7 19 20 21 23 24 20 21 23 24 5 19 5 19 11 15 21 11 15 21 9 15 21 9 15 21 9 15 21 9 11 21 9 11 21 9 11 21 22 22 22 5 23 24 25 36 37 25 36 37 25 36 37 25 36 37 26 34 35 26 34 35 26 34 35 26 34 35 27 28 29 27 28 29 27 28 29 27 30 31 27 30 31 27 30 31 26 32 33 26 32 33 26 32 33 25 32 33 25 32 33 25 32 33 179.7114 -0.0436 -0.3709 179.8741 179.8911 0.0552 -0.0262 -179.862 0.3255 -179.1175 -179.9231 0.6339 0.4516 -179.6047 -179.7119 0.2319 0.1053 179.3678 179.466 -1.2715 -172.477 -176.6802 -71.4022 74.9992 8.1578 3.9547 109.2327 -104.3659 -0.4966 -179.7661 179.5595 0.2899 -108.1958 122.5906 -2.4721 71.0809 -58.1327 176.8046 52.2393 -177.3187 -52.0133 171.0184 -58.5396 66.7658 -68.474 61.968 -172.7266 72.0187 -57.7267 -173.4563 -167.9036 62.3509 -53.3786 -49.3306 -179.076 65.1944 4.3787 119.8127 -118.5798 -4.2943 -120.6092 112.2385 -174.3716 -54.6135 64.3708 -61.8251 57.9331 176.9173 -79.7845 39.9736 158.9579 40.1661 159.9243 -81.0915 174.3473 54.5882 -64.3923 56.3472 -63.4119 177.6076 78.3644 -41.3948 -160.3753 -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|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 24 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00235 0.00271 0.00365 0.00374 0.00423 0.00597 0.00821 0.01115 0.01365 0.01511 0.01634 0.01666 0.02026 0.02159 0.02204 0.02225 0.02247 0.02256 0.02265 0.02411 0.02550 0.03094 0.03278 0.03634 0.03963 0.04171 0.04457 0.04567 0.04856 0.05194 0.05513 0.05729 0.05766 0.05882 0.06173 0.06203 0.06774 0.07750 0.07988 0.08244 0.08266 0.08281 0.08606 0.09129 0.10221 0.11179 0.12128 0.12155 0.13743 0.15701 0.15935 0.15960 0.15989 0.16000 0.16012 0.16039 0.16077 0.16146 0.16269 0.16324 0.16715 0.17851 0.19812 0.21678 0.22003 0.22238 0.22549 0.22978 0.24663 0.27325 0.28365 0.28578 0.28896 0.33450 0.33491 0.33727 0.33743 0.33785 0.33789 0.34117 0.34201 0.34373 0.34385 0.34667 0.34944 0.35359 0.35447 0.35471 0.35479 0.36367 0.37110 0.37235 0.37413 0.37458 0.37671 0.38624 0.39783 0.42032 0.44823 0.46629 0.47340 0.47770 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 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 -3.88477536e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 2.05192 2.62896 2.62975 2.65348 2.05452 2.62715 2.05174 2.65697 3.00148 2.63899 2.05367 2.72828 2.06559 2.06867 2.08270 2.75526 2.08466 2.06864 2.06343 2.75583 3.68623 1.45428 3.54917 3.73563 3.00926 3.00310 2.90206 2.07142 2.08574 2.90111 2.06909 2.08510 2.89563 2.07221 2.07807 2.89549 2.07238 2.07727 2.07149 2.07774 2.09546 2.09877 2.08892 2.13251 2.07033 2.08034 2.08472 2.10272 2.09574 2.04325 2.06434 2.17517 2.10554 2.08960 2.08802 2.11124 2.07160 2.10023 1.89238 1.89215 1.91016 1.88320 1.90208 1.98189 1.88929 1.88733 1.96692 1.89514 1.90962 1.91410 1.98146 1.96854 1.67808 1.95037 1.70923 2.15270 1.74062 1.83116 1.54027 2.07531 2.10286 1.54434 1.70105 1.92703 1.62300 2.02545 1.99276 1.96742 1.82110 1.94293 1.88975 1.83700 1.98982 1.96887 1.81748 1.93498 1.90243 1.83897 1.95709 1.93216 1.90693 1.91805 1.89442 1.85177 1.95978 1.93282 1.90229 1.91685 1.89453 1.85409 1.95760 1.91610 1.90510 1.91701 1.90585 1.85952 2.90278 3.26761 3.13305 -0.00632 -0.01768 3.12613 3.13565 -0.00314 0.00321 -3.13558 0.01645 -3.09536 -3.12737 0.04400 0.01165 -3.13724 -3.13273 0.00156 -0.00126 3.12323 3.10847 -0.05024 -2.47298 -2.74852 -0.78608 1.92125 0.70084 0.42529 2.38773 -1.18811 -0.01266 -3.13686 3.13623 0.01202 -2.13949 1.90252 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0.00001 0.00001 -0.00000 -0.00000 -0.00002 0.00015 0.00010 0.00010 0.00009 0.00017 0.00011 0.00011 0.00010 -0.00001 0.00000 -0.00002 -0.00001 0.00028 0.00032 -0.00010 0.00027 0.00030 -0.00012 -0.00017 -0.00017 -0.00010 -0.00015 -0.00016 -0.00009 -0.00015 -0.00016 -0.00008 0.00029 0.00034 0.00069 0.00030 0.00034 0.00070 0.00028 0.00033 0.00068 0.00011 0.00002 -0.00018 -0.00012 -0.00019 -0.00014 -0.00002 -0.00002 -0.00001 -0.00000 -0.00000 0.00001 0.00010 0.00010 0.00011 -0.00001 -0.00001 -0.00000 0.00000 -0.00003 -0.00003 -0.00008 -0.00011 -0.00011 -0.00011 -0.00013 -0.00014 0.00000 -0.00003 -0.00003 0.00002 0.00001 0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00002 0.00002 0.00002 0.00004 0.00004 0.00004 -0.00003 -0.00003 -0.00003 -0.00002 -0.00003 -0.00003 -0.00003 -0.00004 -0.00004 0.00002 0.00003 0.00003 0.00003 0.00003 0.00004 0.00003 0.00004 0.00004 2.05192 2.62895 2.62976 2.65348 2.05452 2.62714 2.05174 2.65696 3.00145 2.63899 2.05367 2.72827 2.06559 2.06867 2.08270 2.75529 2.08465 2.06865 2.06343 2.75583 3.68623 1.45428 3.54917 3.73572 3.00927 3.00309 2.90207 2.07142 2.08574 2.90111 2.06910 2.08511 2.89563 2.07221 2.07807 2.89549 2.07238 2.07727 2.07149 2.07774 2.09547 2.09876 2.08893 2.13249 2.07035 2.08034 2.08473 2.10271 2.09575 2.04327 2.06443 2.17506 2.10552 2.08961 2.08803 2.11124 2.07156 2.10025 1.89239 1.89215 1.91016 1.88321 1.90209 1.98186 1.88929 1.88735 1.96692 1.89514 1.90962 1.91408 1.98142 1.96858 1.67819 1.95035 1.70884 2.15298 1.74043 1.83122 1.54039 2.07534 2.10284 1.54425 1.70109 1.92697 1.62295 2.02544 1.99276 1.96743 1.82107 1.94292 1.88975 1.83702 1.98983 1.96888 1.81744 1.93498 1.90242 1.83899 1.95710 1.93216 1.90693 1.91805 1.89442 1.85177 1.95978 1.93282 1.90230 1.91684 1.89453 1.85409 1.95760 1.91609 1.90510 1.91701 1.90585 1.85952 2.90252 3.26755 3.13304 -0.00633 -0.01768 3.12614 3.13566 -0.00312 0.00322 -3.13557 0.01645 -3.09535 -3.12738 0.04400 0.01166 -3.13723 -3.13273 0.00157 -0.00125 3.12322 3.10846 -0.05025 -2.47282 -2.74843 -0.78599 1.92134 0.70101 0.42540 2.38784 -1.18802 -0.01267 -3.13686 3.13621 0.01202 -2.13921 1.90284 -0.36920 0.98538 -1.25576 2.75538 0.91179 -3.12093 -0.83848 2.97857 -1.05415 1.22830 -1.20501 1.04545 -2.95528 1.22775 -1.02946 -3.05582 -2.95263 1.07334 -0.95301 -0.87570 -3.13291 1.12391 0.54982 2.55442 -1.58836 -0.51771 -2.61754 1.58435 -2.95049 -0.71079 1.27313 -1.09633 1.14337 3.12729 -1.21050 1.02920 3.01312 0.60653 2.84624 -1.45303 2.95628 0.72903 -1.25582 0.99733 -1.22992 3.06842 1.39008 -0.83717 -2.82202 -0.60772 -2.83498 1.46336 -0.80651 -2.95547 1.29456 -3.05860 1.07563 -0.95753 1.21338 -0.93558 -2.96873 0.81163 2.96143 -1.28816 3.05620 -1.07718 0.95641 -1.21038 0.93943 2.97302 1.03475 -3.11206 -1.07979 -3.09155 -0.95517 1.07710 -1.07357 1.06281 3.09508 -1.03890 3.10843 1.07521 3.08554 0.94968 -1.08354 1.06538 -1.07048 -3.10369 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000002 0.001101 0.000202 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.048656e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 2 3 3 4 4 5 5 7 7 9 11 11 11 11 15 15 15 15 19 20 20 21 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 2 3 4 5 6 7 8 9 22 9 10 19 12 13 14 19 16 17 18 19 21 21 22 22 23 24 25 36 37 26 34 35 27 28 29 27 30 31 32 33 1.0858 1.3912 1.3916 1.4042 1.0872 1.3902 1.0857 1.406 1.5883 1.3965 1.0868 1.4437 1.0931 1.0947 1.1021 1.458 1.1032 1.0947 1.0919 1.4583 1.9507 0.7696 1.8781 1.9768 1.5924 1.5892 1.5357 1.0961 1.1037 1.5352 1.0949 1.1034 1.5323 1.0966 1.0997 1.5322 1.0967 1.0992 1.0962 1.0995 -DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0028|-DE/DX = -0.0001|-DE/DX = 0.0028|-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 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 1 1 3 2 2 5 2 2 7 3 3 9 4 4 9 5 5 7 12 12 12 13 13 14 16 16 16 17 17 18 9 9 9 11 11 15 19 5 5 5 5 20 20 21 21 23 22 22 22 25 25 36 22 22 22 26 26 34 23 23 23 27 27 28 24 24 24 27 27 30 25 25 25 26 26 32 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 9 9 9 11 11 11 11 11 11 15 15 15 15 15 15 19 19 19 19 19 19 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 3 4 4 5 6 6 7 8 8 9 22 22 9 10 10 7 19 19 13 14 19 14 19 19 17 18 19 18 19 19 11 15 21 15 21 21 22 20 21 23 24 23 24 23 24 24 25 36 37 36 37 37 26 34 35 34 35 35 27 28 29 28 29 29 27 30 31 30 31 31 26 32 33 32 33 33 120.061 120.2505 119.6864 122.184 118.6212 119.1948 119.4457 120.4771 120.077 117.0698 118.2778 124.6282 120.6384 119.7253 119.635 120.9649 118.6937 120.3341 108.4255 108.4121 109.4444 107.8993 108.9812 113.5537 108.2481 108.1361 112.696 108.5837 109.413 109.67 113.5295 112.7892 96.1468 111.7478 97.9318 123.3407 99.7302 104.918 88.251 118.9063 120.4851 88.4841 97.4632 110.4108 92.9909 116.0497 114.1766 112.7246 104.3411 111.3218 108.2746 105.2526 114.008 112.8081 104.134 110.8661 109.001 105.3654 112.133 110.7046 109.2591 109.8963 108.5424 106.0987 112.2871 110.7424 108.9933 109.8272 108.5483 106.2315 112.162 109.7843 109.1543 109.8367 109.1971 106.5426 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0004|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0006|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A77 19 21 20 3 -1 166.3169 -DE/DX|=|0.0008 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 22 22 3 3 3 3 9 9 9 9 4 4 10 10 5 5 5 7 7 7 12 12 12 13 13 13 14 14 14 16 16 16 17 17 17 18 18 18 9 11 15 19 19 19 5 5 5 20 20 20 21 21 21 24 24 24 5 5 5 20 20 20 21 21 21 23 23 23 22 22 22 36 36 36 37 37 37 22 22 22 34 34 34 35 35 35 23 23 23 28 28 28 29 29 29 24 24 24 30 30 30 31 31 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 19 19 19 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 22 22 22 22 22 22 22 22 9 9 9 9 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 21 21 21 22 22 22 23 23 23 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 5 6 5 6 7 8 7 8 9 22 9 22 9 10 9 10 7 19 7 19 20 21 23 24 20 21 23 24 5 19 5 19 11 15 21 11 15 21 9 15 21 9 15 21 9 15 21 9 11 21 9 11 21 9 11 21 22 22 22 5 23 24 25 36 37 25 36 37 25 36 37 25 36 37 26 34 35 26 34 35 26 34 35 26 34 35 27 28 29 27 28 29 27 28 29 27 30 31 27 30 31 27 30 31 26 32 33 26 32 33 26 32 33 25 32 33 25 32 33 25 32 179.5107 -0.3624 -1.013 179.1139 179.6594 -0.18 0.1841 -179.6553 0.9426 -177.3513 -179.185 2.5211 0.6675 -179.7507 -179.4923 0.0894 -0.072 178.9477 178.1019 -2.8783 -141.6911 -157.4788 -45.0393 110.0797 40.1553 24.3676 136.807 -68.074 -0.7253 -179.729 179.6925 0.6888 -122.5837 109.0066 -21.1478 56.4424 -71.9674 157.8783 52.2511 -178.8064 -48.036 170.6685 -60.389 70.3814 -69.0335 59.909 -169.3206 70.3283 -59.0034 -175.1253 -169.19 61.4783 -54.6436 -50.1898 -179.5215 64.3566 31.496 146.3567 -90.9961 -29.6562 -149.9636 90.7845 -169.0492 -40.7239 72.9458 -62.815 65.5103 179.18 -69.362 58.9633 172.633 34.7524 163.0777 -83.2526 169.3824 41.7716 -71.9517 57.1476 -70.4632 175.8136 79.6521 -47.9587 -161.6819 -34.8201 -162.431 83.8458 -46.2108 -169.337 74.1712 -175.2449 61.6289 -54.8629 69.5221 -53.6041 -170.0958 46.5029 169.6779 -73.8056 175.1061 -61.719 54.7975 -69.3519 53.8231 170.3396 59.2881 -178.306 -61.8656 -177.1314 -54.7255 61.7149 -61.509 60.8969 177.3373 -59.5258 178.0981 61.6033 176.7868 54.4107 -62.0841 61.0401 -61.336 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-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 = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 1 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 6 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 6 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 7 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 5 No pseudopotential on this center. 23 6 No pseudopotential on this center. 24 6 No pseudopotential on this center. 25 6 No pseudopotential on this center. 26 6 No pseudopotential on this center. 27 6 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 1 No pseudopotential on this center. 31 1 No pseudopotential on this center. 32 1 No pseudopotential on this center. 33 1 No pseudopotential on this center. 34 1 No pseudopotential on this center. 35 1 No pseudopotential on this center. 36 1 No pseudopotential on this center. 37 1 No pseudopotential on this center. 37 37 37 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.95679999999993 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4D-1 4D+2 4D-2 10 H 1S 2S 3PX 3PY 3PZ 11 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 12 H 1S 2S 3PX 3PY 3PZ 13 H 1S 2S 3PX 3PY 3PZ 14 H 1S 2S 3PX 3PY 3PZ 15 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 16 H 1S 2S 3PX 3PY 3PZ 17 H 1S 2S 3PX 3PY 3PZ 18 H 1S 2S 3PX 3PY 3PZ 19 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 20 H 1S 2S 3PX 3PY 3PZ 21 H 1S 2S 3PX 3PY 3PZ 22 B 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 23 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 24 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 25 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 26 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 27 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 28 H 1S 2S 3PX 3PY 3PZ 29 H 1S 2S 3PX 3PY 3PZ 30 H 1S 2S 3PX 3PY 3PZ 31 H 1S 2S 3PX 3PY 3PZ 32 H 1S 2S 3PX 3PY 3PZ 33 H 1S 2S 3PX 3PY 3PZ 34 H 1S 2S 3PX 3PY 3PZ 35 H 1S 2S 3PX 3PY 3PZ 36 H 1S 2S 3PX 3PY 3PZ 37 H 1S 2S 3PX 3PY 3PZ 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 1 H 1S|2S|3PX|3PY|3PZ|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|5 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|6 H 1S|2S|3PX|3PY|3PZ|7 C 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 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|10 H 1S|2S|3PX|3PY|3PZ|11 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|12 H 1S|2S|3PX|3PY|3PZ|13 H 1S|2S|3PX|3PY|3PZ|14 H 1S|2S|3PX|3PY|3PZ|15 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|16 H 1S|2S|3PX|3PY|3PZ|17 H 1S|2S|3PX|3PY|3PZ|18 H 1S|2S|3PX|3PY|3PZ|19 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|20 H 1S|2S|3PX|3PY|3PZ|21 H 1S|2S|3PX|3PY|3PZ|22 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|23 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|24 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|25 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|26 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|27 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|28 H 1S|2S|3PX|3PY|3PZ|29 H 1S|2S|3PX|3PY|3PZ|30 H 1S|2S|3PX|3PY|3PZ|31 H 1S|2S|3PX|3PY|3PZ|32 H 1S|2S|3PX|3PY|3PZ|33 H 1S|2S|3PX|3PY|3PZ|34 H 1S|2S|3PX|3PY|3PZ|35 H 1S|2S|3PX|3PY|3PZ|36 H 1S|2S|3PX|3PY|3PZ|37 H 1S|2S|3PX|3PY|3PZ 0.53306 0.32917 0.00650 0.00197 0.00355 1.99655 0.67796 0.71561 0.73221 0.61365 0.48968 0.27452 0.20732 0.37258 0.00371 0.00537 0.00647 0.01082 0.00863 1.99658 0.67717 0.72712 0.71707 0.60809 0.52083 0.23659 0.29134 0.38673 0.00336 0.00617 0.00631 0.00985 0.01030 1.99652 0.67813 0.72073 0.72460 0.61590 0.50288 0.25398 0.26296 0.35846 0.00569 0.00539 0.00473 0.00817 0.01125 1.99709 0.67483 0.72739 0.74466 0.58940 0.53383 0.16741 0.17269 0.30016 0.00469 0.00548 0.00628 0.00765 0.00707 0.53355 0.34163 0.00238 0.00589 0.00385 1.99654 0.67679 0.72872 0.72341 0.61597 0.48305 0.21558 0.25544 0.38310 0.00342 0.00603 0.00573 0.00934 0.00944 0.53299 0.32658 0.00418 0.00543 0.00244 1.99667 0.67731 0.66042 0.75387 0.61652 0.43251 0.15689 0.19288 0.32244 0.00676 0.00969 0.00812 0.01554 0.01637 0.53090 0.33854 0.00248 0.00594 0.00381 1.99637 0.65643 0.69427 0.66610 0.72268 0.55824 0.29316 0.23917 0.33721 0.01174 0.00506 0.00507 0.01493 0.00907 0.52800 0.32090 0.00202 0.00180 0.00698 0.52911 0.32779 0.00620 0.00183 0.00271 0.52795 0.35277 0.00251 0.00590 0.00244 1.99639 0.65806 0.73200 0.72627 0.62339 0.55753 0.34950 0.34571 0.16708 0.01357 0.00909 0.01142 0.00553 0.00634 0.52776 0.35735 0.00296 0.00553 0.00229 0.52959 0.32877 0.00615 0.00242 0.00222 0.52840 0.32178 0.00388 0.00525 0.00190 1.99719 0.75349 0.80621 0.92858 0.76201 0.85654 0.42327 0.55452 0.36700 0.01087 0.00876 0.00619 0.00851 0.00595 0.52757 0.48585 0.00145 0.00286 0.00370 0.48139 0.42145 0.00091 0.00579 0.00581 1.99691 0.54443 0.24069 0.52100 0.63671 0.40404 0.11959 0.13350 0.15373 0.01493 0.00716 0.01543 0.00642 0.01205 1.99699 0.64274 0.67014 0.69941 0.73550 0.60239 0.30353 0.29787 0.35178 0.00612 0.00149 0.00795 0.00559 0.00748 1.99702 0.64551 0.67262 0.70229 0.73130 0.58683 0.29492 0.30091 0.33634 0.00620 0.00205 0.00737 0.00522 0.00771 1.99680 0.64759 0.69296 0.69132 0.69720 0.57961 0.30318 0.28482 0.28498 0.00876 0.00273 0.01137 0.00648 0.00935 1.99678 0.64774 0.69372 0.69340 0.69534 0.57707 0.30262 0.28769 0.28068 0.00834 0.00306 0.01162 0.00643 0.00922 1.99677 0.64830 0.70387 0.69501 0.68816 0.57697 0.33761 0.28805 0.24296 0.01103 0.00331 0.00877 0.00299 0.01170 0.53250 0.35166 0.00225 0.00360 0.00526 0.52973 0.35576 0.00582 0.00310 0.00228 0.53263 0.35378 0.00224 0.00391 0.00497 0.52960 0.35817 0.00581 0.00315 0.00225 0.53173 0.35008 0.00452 0.00445 0.00216 0.52929 0.35762 0.00572 0.00326 0.00216 0.52584 0.36054 0.00239 0.00426 0.00561 0.51953 0.35730 0.00553 0.00354 0.00334 0.52526 0.35302 0.00221 0.00434 0.00536 0.51977 0.35565 0.00563 0.00350 0.00335 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 H C C C C H C H C H C H H H C H H H N H H B C C C C C H H H H H H H H H H 0.125755 -0.115061 -0.197506 -0.149395 0.061363 0.112692 -0.112566 0.128378 0.134004 0.118319 -0.209514 0.140305 0.132356 0.108438 -0.201855 0.104116 0.130855 0.138795 -0.489080 -0.021437 0.084644 0.193400 -0.328962 -0.296301 -0.217149 -0.213701 -0.215493 0.104731 0.103317 0.102473 0.101016 0.107057 0.101959 0.101361 0.110762 0.109817 0.112106 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 52 53 54 55 56 57 58 59 60 61 O O O O O V V V V V -0.353084 -0.350387 -0.319637 -0.309364 -0.299740 0.060515 0.071231 0.114262 0.165624 0.171220 1.410450 1.231074 1.189164 1.251175 1.634861 1.273087 1.348463 1.078299 0.925400 0.899000 5.839737727762D+02 0.2635 -1.5925 0.8212 1.8110 -87.4928 -94.3131 -93.6387 -8.6596 6.2893 -1.2250 4.3221 -2.4982 -1.8239 -8.6596 6.2893 -1.2250 -1175.2942 -482.7511 90.3501 -426.1665 -206.2420 58.0507 -409.0322 -156.3786 27.6528 -1.4422 -11773.8391 -4454.6946 -959.1717 -2748.3631 399.7029 -2557.8195 404.2754 283.5114 415.4532 -2878.6112 -2171.5032 -900.7625 137.4481 89.8443 -833.4048 0 -588.0526515 3.378E-9 6.134E-4 3.2133642,-1.8573585,-1.3560058,-6.4381803,4.6759438,-0.9107879 C01 [X(C13H22B1N1)] 0.1036694 -0.6265242 0.3230777 0.000000137 -0.000000580 -0.000000610 0.000001631 -0.000002059 -0.000000296 -0.000000085 -0.000000141 0.000000090 0.000000192 0.000001916 -0.000000790 -0.000007500 0.000007903 -0.000006851 0.000000243 -0.000000223 -0.000000658 0.000000287 0.000000435 -0.000000893 0.000000306 -0.000000416 -0.000001071 0.000010540 -0.000005419 0.000006509 -0.000000105 -0.000000648 0.000000135 0.000004235 -0.000002234 -0.000005746 -0.000000671 0.000000368 0.000001160 -0.000000277 0.000001534 0.000001035 -0.000000566 0.000001396 0.000002239 -0.000000431 -0.000004351 0.000009001 0.000001735 0.000000258 -0.000001024 -0.000001116 0.000003432 0.000000077 -0.000002801 0.000000439 -0.000001975 -0.001323602 -0.002211945 0.001662484 0.003139164 -0.001157439 -0.000411346 0.001319921 0.002237841 -0.001684749 -0.003149617 0.001132478 0.000442033 0.000003491 -0.000004038 -0.000002520 -0.000006294 -0.000004600 -0.000004481 0.000003497 0.000004546 0.000000986 0.000004942 0.000007253 -0.000003566 -0.000000361 -0.000004392 0.000001338 -0.000000247 -0.000001230 -0.000000738 0.000000003 -0.000000502 -0.000000144 -0.000002477 -0.000000900 0.000000406 -0.000001196 -0.000000665 0.000000430 0.000000428 0.000000643 0.000000250 0.000000259 0.000000677 -0.000000982 0.000002938 0.000000239 0.000003154 -0.000000764 0.000000624 -0.000002186 0.000002192 -0.000000652 -0.000000245 0.000001969 0.000000452 -0.000000456 180.95679999999993 AuxInfo=1/0/N:11,15,27,2,4,25,26,3,7,23,24,5,9,22,19;20;21/E:(1,2)(6,7)(10,11);;/CRV:4.3,5.3,8.3,9.3,12.3,13.3;;/rA:37nHC3C3C3C3HC3HC3HCHHHCHHHNH0H0BCCCCCHHHHHHHHHH/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s7;;s11;s11;s11;;s15;s15;s15;s9s11s15;;;s5;s22;s22;s23;s24;s25s26;s25;s25;s26;s26;s27;s27;s24;s24;s23;s23;/rC:.4875,.3241,-1.6312;1.4582,.2597,-1.1489;2.3382,1.3357,-1.2075;1.8328,-.9013,-.4795;3.5997,1.3045,-.5916;2.0336,2.2288,-1.7474;3.0825,-.9681,.126;1.1584,-1.7508,-.4306;3.955,.1212,.0795;3.3813,-1.8741,.6466;6.0654,-1.0689,.2245;6.1117,-1.0399,-.8672;7.0818,-.9634,.6169;5.6849,-2.057,.5306;5.181,.0681,2.1619;4.754,-.8578,2.5831;6.1865,.2003,2.574;4.5599,.9062,2.4843;5.2536,.0426,.7056;6.2546,1.9701,-.8989;6.0812,1.4577,-.3516;4.5041,2.6083,-.6626;4.6413,3.3752,-2.0514;4.7744,3.4739,.6424;5.7359,4.4523,-2.0695;5.8628,4.5426,.4687;5.6882,5.3449,-.825;5.6588,5.0681,-2.9736;6.7216,3.967,-2.1143;5.8801,5.2228,1.3288;6.846,4.0515,.4456;6.464,6.1164,-.8918;4.7239,5.8723,-.796;4.9695,2.8588,1.527;3.8099,3.9722,.8398;4.7391,2.6932,-2.9039;3.665,3.8717,-2.1872; Gaussian 16 GINC-IRENE3557 ZOUBRITL Me_cyclo-TS1 DZ 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,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 0 0 0 0 0 0 0 0 0 180.95679999999993 AuxInfo=1/0/N:11,15,27,2,4,25,26,3,7,23,24,5,9,22,19;20;21/E:(1,2)(6,7)(10,11);;/CRV:4.3,5.3,8.3,9.3,12.3,13.3;;/rA:37nHC3C3C3C3HC3HC3HCHHHCHHHNH0H0BCCCCCHHHHHHHHHH/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s7;;s11;s11;s11;;s15;s15;s15;s9s11s15;;;s5;s22;s22;s23;s24;s25s26;s25;s25;s26;s26;s27;s27;s24;s24;s23;s23;/rC:.4875,.3241,-1.6312;1.4582,.2597,-1.1489;2.3382,1.3357,-1.2075;1.8328,-.9013,-.4795;3.5997,1.3045,-.5916;2.0336,2.2288,-1.7474;3.0825,-.9681,.126;1.1584,-1.7508,-.4306;3.955,.1212,.0795;3.3813,-1.8741,.6466;6.0653,-1.0689,.2245;6.1117,-1.0399,-.8672;7.0818,-.9634,.6169;5.6849,-2.057,.5306;5.181,.0681,2.1619;4.754,-.8578,2.5831;6.1865,.2003,2.574;4.5599,.9062,2.4843;5.2536,.0426,.7056;6.2546,1.9701,-.8989;6.0812,1.4577,-.3516;4.5041,2.6083,-.6626;4.6413,3.3752,-2.0514;4.7744,3.4739,.6424;5.7359,4.4523,-2.0695;5.8628,4.5426,.4687;5.6882,5.3449,-.825;5.6588,5.0681,-2.9736;6.7216,3.967,-2.1143;5.8801,5.2228,1.3288;6.846,4.0515,.4456;6.464,6.1164,-.8918;4.7239,5.8723,-.796;4.9695,2.8588,1.527;3.8099,3.9722,.8398;4.7391,2.6932,-2.9039;3.665,3.8717,-2.1872; NProcShared=64 Mem=60GB OldChk=Me_cyclo-TS1_init_DZ.chk Chk=Me_cyclo-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 Me_cyclo-TS1 DZ Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "Me_cyclo-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 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 2 3 3 4 4 5 5 7 7 9 11 11 11 11 15 15 15 15 19 20 20 21 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 2 3 4 5 6 7 8 9 22 9 10 19 12 13 14 19 16 17 18 19 21 21 22 22 23 24 25 36 37 26 34 35 27 28 29 27 30 31 32 33 1.0858 1.3912 1.3916 1.4042 1.0872 1.3902 1.0857 1.406 1.5883 1.3965 1.0868 1.4437 1.0931 1.0947 1.1021 1.458 1.1032 1.0947 1.0919 1.4583 1.9507 0.7696 1.8781 1.9768 1.5924 1.5892 1.5357 1.0961 1.1037 1.5352 1.0949 1.1034 1.5323 1.0966 1.0997 1.5322 1.0967 1.0992 1.0962 1.0995 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 1 1 3 2 2 5 2 2 7 3 3 9 4 4 9 5 5 7 12 12 12 13 13 14 16 16 16 17 17 18 9 9 9 11 11 15 19 5 5 5 5 20 20 21 21 23 22 22 22 25 25 36 22 22 22 26 26 34 23 23 23 27 27 28 24 24 24 27 27 30 25 25 25 26 26 32 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 9 9 9 11 11 11 11 11 11 15 15 15 15 15 15 19 19 19 19 19 19 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 3 4 4 5 6 6 7 8 8 9 22 22 9 10 10 7 19 19 13 14 19 14 19 19 17 18 19 18 19 19 11 15 21 15 21 21 22 20 21 23 24 23 24 23 24 24 25 36 37 36 37 37 26 34 35 34 35 35 27 28 29 28 29 29 27 30 31 30 31 31 26 32 33 32 33 33 120.061 120.2505 119.6864 122.184 118.6212 119.1948 119.4457 120.4771 120.077 117.0698 118.2778 124.6282 120.6384 119.7253 119.635 120.9649 118.6937 120.3341 108.4255 108.4121 109.4444 107.8993 108.9812 113.5537 108.2481 108.1361 112.696 108.5837 109.413 109.67 113.5295 112.7892 96.1468 111.7478 97.9318 123.3407 99.7302 104.918 88.251 118.9063 120.4851 88.4841 97.4632 110.4108 92.9909 116.0497 114.1766 112.7246 104.3411 111.3218 108.2746 105.2526 114.008 112.8081 104.134 110.8661 109.001 105.3654 112.133 110.7046 109.2591 109.8963 108.5424 106.0987 112.2871 110.7424 108.9933 109.8272 108.5483 106.2315 112.162 109.7843 109.1543 109.8367 109.1971 106.5426 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A77 A78 19 19 21 21 20 20 3 3 -1 -2 166.3169 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 187.2204 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 22 22 3 3 3 3 9 9 9 9 4 4 10 10 5 5 5 7 7 7 12 12 12 13 13 13 14 14 14 16 16 16 17 17 17 18 18 18 9 11 15 19 19 19 5 5 5 20 20 20 21 21 21 24 24 24 5 5 5 20 20 20 21 21 21 23 23 23 22 22 22 36 36 36 37 37 37 22 22 22 34 34 34 35 35 35 23 23 23 28 28 28 29 29 29 24 24 24 30 30 30 31 31 31 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 19 19 19 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 22 22 22 22 22 22 22 22 9 9 9 9 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 21 21 21 22 22 22 23 23 23 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 5 6 5 6 7 8 7 8 9 22 9 22 9 10 9 10 7 19 7 19 20 21 23 24 20 21 23 24 5 19 5 19 11 15 21 11 15 21 9 15 21 9 15 21 9 15 21 9 11 21 9 11 21 9 11 21 22 22 22 5 23 24 25 36 37 25 36 37 25 36 37 25 36 37 26 34 35 26 34 35 26 34 35 26 34 35 27 28 29 27 28 29 27 28 29 27 30 31 27 30 31 27 30 31 26 32 33 26 32 33 26 32 33 25 32 33 25 32 33 25 32 33 179.5107 -0.3624 -1.013 179.1139 179.6594 -0.18 0.1841 -179.6553 0.9426 -177.3513 -179.185 2.5211 0.6675 -179.7507 -179.4923 0.0894 -0.072 178.9477 178.1019 -2.8783 -141.6911 -157.4788 -45.0393 110.0797 40.1553 24.3676 136.807 -68.074 -0.7253 -179.729 179.6925 0.6888 -122.5837 109.0066 -21.1478 56.4424 -71.9674 157.8783 52.2511 -178.8064 -48.036 170.6685 -60.389 70.3814 -69.0335 59.909 -169.3206 70.3283 -59.0034 -175.1253 -169.19 61.4783 -54.6436 -50.1898 -179.5215 64.3566 31.496 146.3567 -90.9961 -29.6562 -149.9636 90.7845 -169.0492 -40.7239 72.9458 -62.815 65.5103 179.18 -69.362 58.9633 172.633 34.7524 163.0777 -83.2526 169.3824 41.7716 -71.9517 57.1476 -70.4632 175.8136 79.6521 -47.9587 -161.6819 -34.8201 -162.431 83.8458 -46.2108 -169.337 74.1712 -175.2449 61.6289 -54.8629 69.5221 -53.6041 -170.0958 46.5029 169.6779 -73.8056 175.1061 -61.719 54.7975 -69.3519 53.8231 170.3396 59.2881 -178.306 -61.8656 -177.1314 -54.7255 61.7149 -61.509 60.8969 177.3373 -59.5258 178.0981 61.6033 176.7868 54.4107 -62.0841 61.0401 -61.336 -177.8308 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 36 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.00141 0.00143 0.00233 0.00273 0.00292 0.00328 0.00445 0.00503 0.00769 0.00990 0.01073 0.01249 0.01384 0.01616 0.01781 0.01836 0.02053 0.02208 0.02300 0.02361 0.02521 0.02616 0.02685 0.02732 0.02893 0.02987 0.03181 0.03456 0.03657 0.03951 0.04003 0.04323 0.04835 0.04879 0.04919 0.04976 0.04999 0.05563 0.05612 0.05894 0.05943 0.06379 0.06783 0.07244 0.07642 0.07783 0.07952 0.09156 0.10322 0.10461 0.11018 0.11296 0.12144 0.12454 0.12887 0.12987 0.13594 0.14763 0.15040 0.16220 0.16905 0.17509 0.18079 0.18680 0.19169 0.19459 0.19946 0.20159 0.21395 0.22213 0.23839 0.24255 0.25816 0.26586 0.27369 0.28057 0.29341 0.31671 0.31916 0.32344 0.32496 0.32863 0.33025 0.33096 0.33520 0.33700 0.33728 0.33970 0.34107 0.34136 0.34271 0.34484 0.34715 0.35132 0.36187 0.36391 0.36606 0.36732 0.37015 0.38005 0.39612 0.42905 0.47758 0.48585 0.51839 5.512341061e-10 -5.90690762e-08 Linear search 1 2 0.00025224 0.00000005 0.00000003 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 2.05226 2.62948 2.63298 2.64925 2.05504 2.62728 2.05143 2.65049 3.02786 2.63505 2.05379 2.73383 2.06372 2.06720 2.07804 2.75985 2.07898 2.06732 2.06284 2.76323 3.12459 1.57352 2.77764 3.23326 3.04413 3.04320 2.90145 2.07322 2.08227 2.90067 2.07456 2.08142 2.89698 2.07344 2.07976 2.89700 2.07363 2.07969 2.07228 2.07784 2.09401 2.09403 2.09513 2.12757 2.07619 2.07942 2.08524 2.10213 2.09582 2.03715 2.10260 2.14312 2.09086 2.09566 2.09664 2.13038 2.03527 2.11754 1.89855 1.89687 1.90669 1.88889 1.90348 1.96823 1.89679 1.89563 1.95581 1.89936 1.90871 1.90674 1.99478 1.97369 1.62567 1.96327 1.93027 1.95063 2.10058 1.92842 1.46326 2.04119 2.03828 1.64529 1.75425 2.05590 1.80737 1.98604 1.97259 1.96351 1.85235 1.93250 1.89321 1.84170 1.96854 1.96798 1.85092 1.92787 1.90133 1.83985 1.95722 1.93678 1.90774 1.91435 1.89287 1.85133 1.95657 1.93810 1.90631 1.91405 1.89301 1.85231 1.96255 1.91694 1.90247 1.91734 1.90212 1.85942 3.10815 3.22430 3.14085 -0.00287 -0.00543 3.13403 3.14140 -0.00174 0.00450 -3.13864 -0.00008 -3.11555 -3.13954 0.02817 0.00184 3.13759 -3.13820 -0.00246 0.00662 -3.13574 3.12142 -0.02093 -2.77188 -2.97970 -0.91818 1.52156 0.39747 0.18965 2.25117 -1.59228 -0.00760 3.13479 3.13984 -0.00095 -2.16311 1.84363 -0.16840 0.97773 -1.29872 2.97243 0.88657 -3.11506 -0.92032 2.95959 -1.04204 1.15270 -1.22468 1.05688 -3.03156 1.21772 -1.07448 3.02506 -2.96105 1.02995 -1.15370 -0.88391 3.10708 0.92343 0.32334 2.37302 -1.70834 -0.30644 -2.35346 1.72021 -3.09545 -0.89089 1.11481 -1.07823 1.12633 3.13203 -1.39236 0.81220 2.81790 0.72756 2.93211 -1.34536 3.08912 0.89052 -1.11442 1.00338 -1.19521 3.08303 1.52030 -0.67830 -2.68324 -0.73269 -2.93129 1.34696 -0.86550 -3.01314 1.23424 -3.08649 1.04906 -0.98674 1.18357 -0.96407 -2.99987 0.87745 3.02519 -1.22110 3.09745 -1.03799 0.99891 -1.17270 0.97504 3.01194 1.02850 -3.11386 -1.08274 -3.09445 -0.95362 1.07750 -1.07985 1.06097 3.09209 -1.03579 3.10680 1.07566 3.08614 0.94554 -1.08560 1.07047 -1.07013 -3.10127 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 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 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-0.00009 -0.00019 0.00017 0.00030 0.00031 0.00007 0.00030 0.00031 0.00007 0.00030 0.00030 0.00007 0.00012 0.00001 -0.00003 0.00013 0.00003 -0.00002 0.00014 0.00003 -0.00001 -0.00018 -0.00000 -0.00001 0.00015 0.00004 0.00002 -0.00003 -0.00001 -0.00002 -0.00029 -0.00028 -0.00028 0.00003 0.00005 0.00004 0.00000 0.00002 0.00001 0.00000 0.00006 0.00006 -0.00006 -0.00001 -0.00000 0.00005 0.00011 0.00011 0.00006 0.00012 0.00012 -0.00003 -0.00002 -0.00004 -0.00003 -0.00002 -0.00004 -0.00001 -0.00001 -0.00002 -0.00009 -0.00009 -0.00009 -0.00014 -0.00014 -0.00014 -0.00017 -0.00017 -0.00017 0.00003 0.00005 0.00004 0.00004 0.00005 0.00005 0.00005 0.00006 0.00006 0.00001 -0.00000 0.00001 0.00001 -0.00000 0.00001 0.00002 0.00000 0.00001 2.05226 2.62948 2.63299 2.64924 2.05504 2.62729 2.05143 2.65049 3.02784 2.63505 2.05379 2.73388 2.06372 2.06720 2.07803 2.75985 2.07897 2.06731 2.06283 2.76325 3.12391 1.57368 2.77736 3.23328 3.04411 3.04325 2.90144 2.07322 2.08228 2.90067 2.07457 2.08142 2.89699 2.07344 2.07976 2.89701 2.07363 2.07969 2.07228 2.07784 2.09401 2.09402 2.09514 2.12756 2.07620 2.07943 2.08524 2.10213 2.09582 2.03716 2.10272 2.14299 2.09085 2.09567 2.09665 2.13039 2.03525 2.11755 1.89855 1.89689 1.90668 1.88890 1.90347 1.96821 1.89681 1.89563 1.95579 1.89937 1.90872 1.90673 1.99488 1.97358 1.62574 1.96335 1.93045 1.95030 2.10072 1.92832 1.46326 2.04129 2.03815 1.64501 1.75463 2.05589 1.80732 1.98609 1.97257 1.96350 1.85238 1.93253 1.89320 1.84168 1.96851 1.96796 1.85098 1.92785 1.90136 1.83982 1.95720 1.93680 1.90773 1.91435 1.89287 1.85134 1.95660 1.93809 1.90630 1.91404 1.89300 1.85232 1.96256 1.91695 1.90247 1.91734 1.90211 1.85942 3.10787 3.22503 3.14086 -0.00286 -0.00541 3.13404 3.14141 -0.00175 0.00450 -3.13866 -0.00011 -3.11549 -3.13956 0.02824 0.00184 3.13756 -3.13819 -0.00247 0.00663 -3.13566 3.12136 -0.02093 -2.77173 -2.97993 -0.91840 1.52138 0.39771 0.18951 2.25104 -1.59237 -0.00761 3.13472 3.13986 -0.00100 -2.16326 1.84338 -0.16830 0.97764 -1.29891 2.97261 0.88687 -3.11475 -0.92025 2.95989 -1.04173 1.15278 -1.22438 1.05719 -3.03150 1.21783 -1.07447 3.02503 -2.96091 1.02997 -1.15372 -0.88377 3.10711 0.92342 0.32316 2.37302 -1.70834 -0.30629 -2.35342 1.72022 -3.09548 -0.89091 1.11479 -1.07852 1.12605 3.13175 -1.39233 0.81224 2.81794 0.72756 2.93213 -1.34535 3.08912 0.89058 -1.11435 1.00332 -1.19522 3.08303 1.52035 -0.67819 -2.68313 -0.73263 -2.93117 1.34708 -0.86552 -3.01316 1.23421 -3.08651 1.04904 -0.98678 1.18356 -0.96408 -2.99989 0.87736 3.02510 -1.22118 3.09731 -1.03813 0.99877 -1.17287 0.97487 3.01177 1.02853 -3.11381 -1.08270 -3.09441 -0.95357 1.07755 -1.07981 1.06103 3.09215 -1.03577 3.10680 1.07567 3.08616 0.94554 -1.08559 1.07049 -1.07013 -3.10126 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000004 0.001216 0.000252 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.925742e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 2 3 3 4 4 5 5 7 7 9 11 11 11 11 15 15 15 15 19 20 20 21 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 2 3 4 5 6 7 8 9 22 9 10 19 12 13 14 19 16 17 18 19 21 21 22 22 23 24 25 36 37 26 34 35 27 28 29 27 30 31 32 33 1.086 1.3915 1.3933 1.4019 1.0875 1.3903 1.0856 1.4026 1.6023 1.3944 1.0868 1.4467 1.0921 1.0939 1.0997 1.4605 1.1001 1.094 1.0916 1.4622 1.6535 0.8327 1.4699 1.711 1.6109 1.6104 1.5354 1.0971 1.1019 1.535 1.0978 1.1014 1.533 1.0972 1.1006 1.533 1.0973 1.1005 1.0966 1.0995 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 1 1 3 2 2 5 2 2 7 3 3 9 4 4 9 5 5 7 12 12 12 13 13 14 16 16 16 17 17 18 9 9 9 11 11 15 19 5 5 5 5 20 20 21 21 23 22 22 22 25 25 36 22 22 22 26 26 34 23 23 23 27 27 28 24 24 24 27 27 30 25 25 25 26 26 32 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 9 9 9 11 11 11 11 11 11 15 15 15 15 15 15 19 19 19 19 19 19 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 3 4 4 5 6 6 7 8 8 9 22 22 9 10 10 7 19 19 13 14 19 14 19 19 17 18 19 18 19 19 11 15 21 15 21 21 22 20 21 23 24 23 24 23 24 24 25 36 37 36 37 37 26 34 35 34 35 35 27 28 29 28 29 29 27 30 31 30 31 31 26 32 33 32 33 33 119.9782 119.9789 120.0424 121.9009 118.9568 119.1422 119.4752 120.4429 120.0818 116.7202 120.4703 122.7917 119.7977 120.0728 120.1287 122.0618 116.6121 121.3261 108.7786 108.6827 109.2452 108.2253 109.0615 112.7713 108.6783 108.6114 112.0598 108.8253 109.3608 109.2484 114.2926 113.0842 93.1441 112.487 110.5961 111.763 120.3543 110.4904 83.8386 116.9517 116.7851 94.2682 100.5114 117.7943 103.5545 113.7919 113.0211 112.5006 106.132 110.7242 108.473 105.5214 112.7889 112.7569 106.0501 110.4587 108.9381 105.4158 112.1403 110.9695 109.3054 109.6844 108.4535 106.0736 112.1034 111.0449 109.2234 109.6669 108.4617 106.1295 112.4457 109.8327 109.0038 109.8556 108.9833 106.5369 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A77 19 21 20 3 -1 178.0839 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 22 22 3 3 3 3 9 9 9 9 4 4 10 10 5 5 5 7 7 7 12 12 12 13 13 13 14 14 14 16 16 16 17 17 17 18 18 18 9 11 15 19 19 19 5 5 5 20 20 20 21 21 21 24 24 24 5 5 5 20 20 20 21 21 21 23 23 23 22 22 22 36 36 36 37 37 37 22 22 22 34 34 34 35 35 35 23 23 23 28 28 28 29 29 29 24 24 24 30 30 30 31 31 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 19 19 19 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 22 22 22 22 22 22 22 22 9 9 9 9 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 21 21 21 22 22 22 23 23 23 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 5 6 5 6 7 8 7 8 9 22 9 22 9 10 9 10 7 19 7 19 20 21 23 24 20 21 23 24 5 19 5 19 11 15 21 11 15 21 9 15 21 9 15 21 9 15 21 9 11 21 9 11 21 9 11 21 22 22 22 5 23 24 25 36 37 25 36 37 25 36 37 25 36 37 26 34 35 26 34 35 26 34 35 26 34 35 27 28 29 27 28 29 27 28 29 27 30 31 27 30 31 27 30 31 26 32 33 26 32 33 26 32 33 25 32 33 25 32 33 25 32 179.9575 -0.1646 -0.3113 179.5667 179.9892 -0.0997 0.2579 -179.831 -0.0048 -178.508 -179.8825 1.6143 0.1057 179.7706 -179.8058 -0.1409 0.379 -179.6646 178.8444 -1.1993 -158.8169 -170.7242 -52.6078 87.1787 22.7735 10.8663 128.9826 -91.2308 -0.4357 179.61 179.8996 -0.0547 -123.9369 105.6323 -9.6488 56.0197 -74.411 170.3079 50.7966 -178.4798 -52.7305 169.5721 -59.7043 66.045 -70.1688 60.5549 -173.6958 69.77 -61.563 173.3232 -169.6554 59.0116 -66.1022 -50.6445 178.0226 52.9087 18.5261 135.9643 -97.8805 -17.5576 -134.8431 98.5606 -177.3563 -51.0445 63.8741 -61.7781 64.5337 179.4524 -79.7764 46.5354 161.454 41.6859 167.9977 -77.0837 176.9936 51.0232 -63.8514 57.4897 -68.4807 176.6448 87.1066 -38.8638 -153.7384 -41.9802 -167.9506 77.1748 -49.5894 -172.6402 70.7169 -176.8426 60.1066 -56.5363 67.8135 -55.2373 -171.8802 50.274 173.3308 -69.9636 177.4709 -59.4723 57.2333 -67.191 55.8659 172.5714 58.9288 -178.411 -62.0364 -177.2987 -54.6385 61.7361 -61.871 60.7892 177.1638 -59.3462 178.0065 61.6308 176.8229 54.1755 -62.2001 61.3334 -61.3139 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 1 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 6 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 6 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 7 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 5 No pseudopotential on this center. 23 6 No pseudopotential on this center. 24 6 No pseudopotential on this center. 25 6 No pseudopotential on this center. 26 6 No pseudopotential on this center. 27 6 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 1 No pseudopotential on this center. 31 1 No pseudopotential on this center. 32 1 No pseudopotential on this center. 33 1 No pseudopotential on this center. 34 1 No pseudopotential on this center. 35 1 No pseudopotential on this center. 36 1 No pseudopotential on this center. 37 1 No pseudopotential on this center. 37 37 37 1.00e+00 60 F 0.000000 1.085827 0.000000 2.151228 1.391183 0.000000 2.153612 1.391603 2.406147 0.000000 3.424556 2.447043 1.404160 2.828444 0.000000 2.455938 2.136922 1.087207 3.383151 2.154758 0.000000 3.389937 2.402380 2.764028 1.390228 2.438754 3.851053 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1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|25 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|26 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|27 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|28 H 1S|2S|3PX|3PY|3PZ|29 H 1S|2S|3PX|3PY|3PZ|30 H 1S|2S|3PX|3PY|3PZ|31 H 1S|2S|3PX|3PY|3PZ|32 H 1S|2S|3PX|3PY|3PZ|33 H 1S|2S|3PX|3PY|3PZ|34 H 1S|2S|3PX|3PY|3PZ|35 H 1S|2S|3PX|3PY|3PZ|36 H 1S|2S|3PX|3PY|3PZ|37 H 1S|2S|3PX|3PY|3PZ 0.53306 0.32917 0.00650 0.00197 0.00355 1.99655 0.67796 0.71561 0.73221 0.61365 0.48968 0.27452 0.20732 0.37258 0.00371 0.00537 0.00647 0.01082 0.00863 1.99658 0.67717 0.72712 0.71707 0.60809 0.52083 0.23659 0.29134 0.38673 0.00336 0.00617 0.00631 0.00985 0.01030 1.99652 0.67813 0.72073 0.72460 0.61590 0.50288 0.25398 0.26296 0.35846 0.00569 0.00539 0.00473 0.00817 0.01125 1.99709 0.67483 0.72739 0.74466 0.58940 0.53383 0.16741 0.17269 0.30016 0.00469 0.00548 0.00628 0.00765 0.00707 0.53355 0.34163 0.00238 0.00589 0.00385 1.99654 0.67679 0.72872 0.72341 0.61597 0.48305 0.21558 0.25544 0.38310 0.00342 0.00603 0.00573 0.00934 0.00944 0.53299 0.32658 0.00418 0.00543 0.00244 1.99667 0.67731 0.66042 0.75387 0.61652 0.43251 0.15689 0.19288 0.32244 0.00676 0.00969 0.00812 0.01554 0.01637 0.53090 0.33854 0.00248 0.00594 0.00381 1.99637 0.65643 0.69427 0.66610 0.72268 0.55824 0.29316 0.23917 0.33721 0.01174 0.00506 0.00507 0.01493 0.00907 0.52800 0.32090 0.00202 0.00180 0.00698 0.52911 0.32779 0.00620 0.00183 0.00271 0.52795 0.35277 0.00251 0.00590 0.00244 1.99639 0.65806 0.73200 0.72627 0.62339 0.55753 0.34950 0.34571 0.16708 0.01357 0.00909 0.01142 0.00553 0.00634 0.52776 0.35735 0.00296 0.00553 0.00229 0.52959 0.32877 0.00615 0.00242 0.00222 0.52840 0.32178 0.00388 0.00525 0.00190 1.99719 0.75349 0.80621 0.92858 0.76201 0.85654 0.42327 0.55452 0.36700 0.01087 0.00876 0.00619 0.00851 0.00595 0.52757 0.48585 0.00145 0.00286 0.00370 0.48139 0.42145 0.00091 0.00579 0.00581 1.99691 0.54443 0.24069 0.52100 0.63671 0.40404 0.11959 0.13350 0.15373 0.01493 0.00716 0.01543 0.00642 0.01205 1.99699 0.64274 0.67014 0.69941 0.73550 0.60239 0.30353 0.29787 0.35178 0.00612 0.00149 0.00795 0.00559 0.00748 1.99702 0.64551 0.67262 0.70229 0.73130 0.58683 0.29492 0.30091 0.33634 0.00620 0.00205 0.00737 0.00522 0.00771 1.99680 0.64759 0.69296 0.69132 0.69720 0.57961 0.30318 0.28482 0.28498 0.00876 0.00273 0.01137 0.00648 0.00935 1.99678 0.64774 0.69372 0.69340 0.69534 0.57707 0.30262 0.28769 0.28068 0.00834 0.00306 0.01162 0.00643 0.00922 1.99677 0.64830 0.70387 0.69501 0.68816 0.57697 0.33761 0.28805 0.24296 0.01103 0.00331 0.00877 0.00299 0.01170 0.53250 0.35166 0.00225 0.00360 0.00526 0.52973 0.35576 0.00582 0.00310 0.00228 0.53263 0.35378 0.00224 0.00391 0.00497 0.52960 0.35817 0.00581 0.00315 0.00225 0.53173 0.35008 0.00452 0.00445 0.00216 0.52929 0.35762 0.00572 0.00326 0.00216 0.52584 0.36054 0.00239 0.00426 0.00561 0.51953 0.35730 0.00553 0.00354 0.00334 0.52526 0.35302 0.00221 0.00434 0.00536 0.51977 0.35565 0.00563 0.00350 0.00335 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 H C C C C H C H C H C H H H C H H H N H H B C C C C C H H H H H H H H H H 0.125755 -0.115060 -0.197506 -0.149395 0.061363 0.112692 -0.112566 0.128378 0.134004 0.118319 -0.209514 0.140305 0.132356 0.108438 -0.201855 0.104116 0.130855 0.138795 -0.489080 -0.021437 0.084644 0.193400 -0.328962 -0.296301 -0.217149 -0.213701 -0.215493 0.104731 0.103317 0.102473 0.101016 0.107057 0.101959 0.101361 0.110762 0.109817 0.112106 -0.00000 0.2635 -1.5925 0.8212 1.8110 -87.4928 -94.3131 -93.6387 -8.6596 6.2893 -1.2250 4.3221 -2.4982 -1.8239 -8.6596 6.2893 -1.2250 -1175.2942 -482.7511 90.3501 -426.1665 -206.2420 58.0508 -409.0322 -156.3786 27.6528 -1.4422 -11773.8390 -4454.6946 -959.1717 -2748.3630 399.7030 -2557.8194 404.2754 283.5114 415.4532 -2878.6111 -2171.5031 -900.7625 137.4481 89.8443 -833.4048 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111111111111111111 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=2728249764. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 108 vectors produced by pass 0 Test12= 1.48D-14 1.00D-09 XBig12= 6.76D-02 8.29D-02. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.48D-14 1.00D-09 XBig12= 6.98D-03 2.01D-02. 108 vectors produced by pass 2 Test12= 1.48D-14 1.00D-09 XBig12= 1.32D-04 2.01D-03. 108 vectors produced by pass 3 Test12= 1.48D-14 1.00D-09 XBig12= 9.66D-07 1.22D-04. 108 vectors produced by pass 4 Test12= 1.48D-14 1.00D-09 XBig12= 4.83D-09 8.39D-06. 108 vectors produced by pass 5 Test12= 1.48D-14 1.00D-09 XBig12= 2.36D-11 4.63D-07. 83 vectors produced by pass 6 Test12= 1.48D-14 1.00D-09 XBig12= 9.97D-14 2.49D-08. 7 vectors produced by pass 7 Test12= 1.48D-14 1.00D-09 XBig12= 4.22D-16 1.77D-09. InvSVY: IOpt=1 It= 1 EMax= 2.50D-16 Solved reduced A of dimension 738 with 114 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 179.406 9.147 181.033 18.767 -20.867 144.629 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 1 6 6 6 6 1 6 1 6 1 6 1 1 1 6 1 1 1 7 1 1 5 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.000000157 -0.000000578 -0.000000601 0.000001668 -0.000002067 -0.000000275 -0.000000155 -0.000000184 0.000000085 0.000000177 0.000001962 -0.000000819 -0.000007511 0.000007931 -0.000006880 0.000000250 -0.000000219 -0.000000652 0.000000215 0.000000400 -0.000000900 0.000000321 -0.000000410 -0.000001071 0.000010579 -0.000005432 0.000006526 -0.000000094 -0.000000655 0.000000141 0.000004230 -0.000002220 -0.000005745 -0.000000671 0.000000367 0.000001151 -0.000000275 0.000001535 0.000001036 -0.000000570 0.000001393 0.000002241 -0.000000429 -0.000004366 0.000009002 0.000001734 0.000000259 -0.000001024 -0.000001120 0.000003431 0.000000074 -0.000002806 0.000000450 -0.000001975 -0.001323560 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4D+2 4D-2 24 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 25 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 26 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 27 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 28 H 1S 2S 3PX 3PY 3PZ 29 H 1S 2S 3PX 3PY 3PZ 30 H 1S 2S 3PX 3PY 3PZ 31 H 1S 2S 3PX 3PY 3PZ 32 H 1S 2S 3PX 3PY 3PZ 33 H 1S 2S 3PX 3PY 3PZ 34 H 1S 2S 3PX 3PY 3PZ 35 H 1S 2S 3PX 3PY 3PZ 36 H 1S 2S 3PX 3PY 3PZ 37 H 1S 2S 3PX 3PY 3PZ 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 1 H 1S|2S|3PX|3PY|3PZ|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|5 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|6 H 1S|2S|3PX|3PY|3PZ|7 C 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 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|10 H 1S|2S|3PX|3PY|3PZ|11 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|12 H 1S|2S|3PX|3PY|3PZ|13 H 1S|2S|3PX|3PY|3PZ|14 H 1S|2S|3PX|3PY|3PZ|15 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|16 H 1S|2S|3PX|3PY|3PZ|17 H 1S|2S|3PX|3PY|3PZ|18 H 1S|2S|3PX|3PY|3PZ|19 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|20 H 1S|2S|3PX|3PY|3PZ|21 H 1S|2S|3PX|3PY|3PZ|22 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|23 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|24 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|25 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|26 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|27 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|28 H 1S|2S|3PX|3PY|3PZ|29 H 1S|2S|3PX|3PY|3PZ|30 H 1S|2S|3PX|3PY|3PZ|31 H 1S|2S|3PX|3PY|3PZ|32 H 1S|2S|3PX|3PY|3PZ|33 H 1S|2S|3PX|3PY|3PZ|34 H 1S|2S|3PX|3PY|3PZ|35 H 1S|2S|3PX|3PY|3PZ|36 H 1S|2S|3PX|3PY|3PZ|37 H 1S|2S|3PX|3PY|3PZ 0.53326 0.33013 0.00671 0.00201 0.00327 1.99655 0.67828 0.72559 0.73587 0.59753 0.49046 0.26363 0.20283 0.38677 0.00345 0.00474 0.00641 0.01146 0.00902 1.99656 0.67699 0.73622 0.72127 0.59772 0.52275 0.22544 0.28262 0.40542 0.00302 0.00610 0.00533 0.01054 0.01080 1.99651 0.67700 0.72938 0.72857 0.60495 0.50383 0.24433 0.25477 0.38026 0.00495 0.00523 0.00447 0.00861 0.01179 1.99706 0.67659 0.74378 0.74253 0.56557 0.52365 0.17212 0.17359 0.31735 0.00415 0.00536 0.00611 0.00917 0.00729 0.53332 0.34032 0.00232 0.00623 0.00354 1.99654 0.67673 0.73917 0.72405 0.60513 0.47907 0.20706 0.25217 0.39756 0.00314 0.00637 0.00509 0.00967 0.00999 0.53296 0.32788 0.00437 0.00518 0.00254 1.99665 0.67578 0.65570 0.76055 0.62339 0.42642 0.12927 0.18787 0.35616 0.00589 0.00921 0.00750 0.01685 0.01600 0.53092 0.33793 0.00240 0.00624 0.00359 1.99636 0.65671 0.69933 0.66500 0.72217 0.56192 0.29811 0.23409 0.33325 0.01176 0.00434 0.00588 0.01427 0.00852 0.52751 0.31127 0.00202 0.00179 0.00700 0.52868 0.32170 0.00650 0.00182 0.00248 0.52735 0.33944 0.00252 0.00585 0.00249 1.99641 0.65774 0.73550 0.73226 0.61636 0.56244 0.35134 0.35234 0.15820 0.01400 0.00785 0.01098 0.00635 0.00556 0.52694 0.34007 0.00299 0.00535 0.00243 0.52891 0.32278 0.00646 0.00236 0.00198 0.52698 0.31112 0.00357 0.00546 0.00196 1.99725 0.75114 0.81086 0.91243 0.77474 0.87164 0.42845 0.55352 0.38591 0.01118 0.00840 0.00648 0.00873 0.00597 0.54247 0.43854 0.00356 0.00470 0.00256 0.44239 0.36743 0.00171 0.01427 0.00471 1.99689 0.52603 0.34643 0.53675 0.60494 0.35896 0.11520 0.13662 0.19745 0.01565 0.00686 0.01444 0.00769 0.01627 1.99698 0.64248 0.67231 0.69055 0.73084 0.60365 0.30251 0.28226 0.35766 0.00504 0.00294 0.00800 0.00579 0.00745 1.99701 0.64505 0.67334 0.70353 0.71698 0.58886 0.29533 0.29007 0.33400 0.00812 0.00124 0.00640 0.00567 0.00766 1.99682 0.64803 0.69241 0.69071 0.69675 0.57769 0.30369 0.27626 0.29506 0.00898 0.00281 0.01087 0.00726 0.00889 1.99680 0.64815 0.69396 0.69480 0.69149 0.57601 0.30548 0.29211 0.27509 0.00800 0.00363 0.01167 0.00745 0.00810 1.99677 0.64884 0.70248 0.69445 0.68865 0.57329 0.33421 0.28911 0.24512 0.01092 0.00377 0.00842 0.00363 0.01107 0.53269 0.35675 0.00224 0.00320 0.00565 0.53026 0.36435 0.00592 0.00288 0.00235 0.53277 0.35828 0.00232 0.00434 0.00444 0.53026 0.36684 0.00589 0.00293 0.00235 0.53218 0.35503 0.00433 0.00465 0.00215 0.52941 0.35899 0.00584 0.00304 0.00226 0.52837 0.37764 0.00231 0.00366 0.00607 0.52317 0.36749 0.00584 0.00340 0.00295 0.52742 0.36732 0.00241 0.00449 0.00496 0.52326 0.36848 0.00569 0.00311 0.00345 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 H C C C C H C H C H C H H H C H H H N H H B C C C C C H H H H H H H H H H 0.124613 -0.112603 -0.200767 -0.154651 0.055671 0.114269 -0.111738 0.127073 0.132750 0.118926 -0.211711 0.150404 0.138837 0.122353 -0.207332 0.122213 0.137519 0.150913 -0.526694 0.008173 0.169493 0.119818 -0.308469 -0.273252 -0.216243 -0.212736 -0.210729 0.099467 0.094241 0.097843 0.091733 0.101660 0.100466 0.081946 0.097139 0.093393 0.096012 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 52 53 54 55 56 57 58 59 60 61 O O O O O V V V V V -0.345056 -0.343535 -0.322213 -0.312619 -0.300684 0.070933 0.073641 0.138019 0.166498 0.173820 1.205756 1.405702 1.303229 1.461074 1.263960 1.340912 1.375105 1.025708 0.935624 0.944718 5.839605619186D+02 1.0785 -3.1305 1.4301 3.6067 -79.2145 -99.7807 -94.8559 -15.8710 9.3106 -0.1387 12.0692 -8.4970 -3.5722 -15.8710 9.3106 -0.1387 -1115.7999 -510.0294 93.9978 -452.4897 -240.7618 75.0304 -413.9779 -162.0640 31.0931 5.4378 -11417.0636 -4614.1801 -892.1807 -2905.2982 538.2451 -2675.7078 398.3404 338.3148 406.4962 -3023.8278 -2191.3188 -912.9581 172.9820 124.2402 -855.0556 0 -588.0510494 5.73E-9 6.193E-6 8.9731484,-6.3172938,-2.6558546,-11.799678,6.9222227,-0.1031105 C01 [X(C13H22B1N1)] 0.4243009 -1.2316162 0.5626537 -0.000000174 0.000000396 0.000000458 -0.000000637 0.000001897 0.000000694 -0.000001743 0.000002919 0.000004828 -0.000001123 -0.000002235 0.000001992 -0.000002886 0.000000143 -0.000003760 -0.000001276 -0.000000796 0.000000159 -0.000001228 0.000001245 0.000003213 -0.000000291 0.000000510 0.000001877 -0.000009534 0.000009633 0.000003534 -0.000000603 0.000000537 0.000001792 0.000005480 -0.000002302 -0.000000227 0.000003249 0.000002075 0.000001465 -0.000001518 -0.000002584 0.000003929 -0.000003681 0.000001876 -0.000001270 -0.000001146 0.000010068 0.000003207 0.000001000 0.000001793 -0.000001015 -0.000000866 0.000002054 0.000000047 -0.000000957 0.000003458 -0.000001708 0.000011790 -0.000017341 -0.000012489 0.000012430 0.000016941 -0.000029178 -0.000003845 -0.000011066 0.000023119 -0.000017513 -0.000003297 -0.000004629 0.000022970 -0.000008609 0.000005131 -0.000006428 0.000003724 0.000003809 -0.000001377 -0.000001750 -0.000003351 -0.000000281 -0.000000535 -0.000002360 0.000003329 0.000001088 -0.000001199 0.000001087 -0.000000362 -0.000001424 -0.000001442 -0.000001998 -0.000000219 -0.000000786 0.000000717 -0.000001783 0.000000958 0.000000226 -0.000000151 0.000000073 0.000000270 -0.000002130 -0.000000105 -0.000000881 -0.000000324 0.000000316 -0.000005514 0.000004397 -0.000001321 -0.000000098 0.000004244 -0.000002302 -0.000001243 -0.000000582 0.000000380 -0.000000960 -0.000000096 180.95679999999993 AuxInfo=1/0/N:11,15,27,2,4,25,26,3,7,23,24,5,9,22,19;21/E:(1,2)(6,7)(10,11);/CRV:4.3,5.3,8.3,9.3,12.3,13.3,14.4;/rA:37nHC3C3C3C3HC3HC3HCHHHCHHHNHH0B4CCCCCHHHHHHHHHH/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s7;;s11;s11;s11;;s15;s15;s15;s9s11s15;;;s5s20;s22;s22;s23;s24;s25s26;s25;s25;s26;s26;s27;s27;s24;s24;s23;s23;/rC:.4189,.4996,-1.3906;1.4182,.3738,-.9844;2.3337,1.4194,-1.054;1.7845,-.8363,-.3989;3.6334,1.3013,-.5419;2.0314,2.3537,-1.5211;3.0665,-.986,.1177;1.0763,-1.6572,-.3436;3.9701,.0737,.0471;3.3613,-1.9244,.5798;6.0779,-1.1597,.0379;6.034,-1.1298,-1.0528;7.1214,-1.0612,.3512;5.7072,-2.1373,.3787;5.3501,.0055,2.0423;4.9144,-.8961,2.4979;6.3887,.0984,2.3733;4.7906,.8762,2.3892;5.3094,-.043,.5814;6.0378,2.072,-.4987;5.8009,1.3843,-.0932;4.6485,2.5393,-.6085;4.867,3.2277,-2.0484;4.5942,3.5887,.6118;5.9035,4.3601,-2.0214;5.652,4.6945,.4925;5.6387,5.3589,-.889;5.9318,4.8894,-2.9821;6.9072,3.9313,-1.8801;5.5149,5.4565,1.2701;6.6496,4.2615,.6613;6.3819,6.1645,-.9221;4.6585,5.8306,-1.0496;4.6572,3.1018,1.5937;3.593,4.0463,.5756;5.1099,2.4975,-2.8303;3.892,3.6535,-2.3352; Gaussian 16 GINC-IRENE3557 ZOUBRITL Me_cyclo-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 0 0 0 0 0 0 0 0 0 180.95679999999993 AuxInfo=1/0/N:11,15,27,2,4,25,26,3,7,23,24,5,9,22,19;21/E:(1,2)(6,7)(10,11);/CRV:4.3,5.3,8.3,9.3,12.3,13.3,14.4;/rA:37nHC3C3C3C3HC3HC3HCHHHCHHHNHH0B4CCCCCHHHHHHHHHH/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s7;;s11;s11;s11;;s15;s15;s15;s9s11s15;;;s5s20;s22;s22;s23;s24;s25s26;s25;s25;s26;s26;s27;s27;s24;s24;s23;s23;/rC:.4189,.4996,-1.3906;1.4182,.3738,-.9844;2.3337,1.4194,-1.054;1.7845,-.8363,-.3989;3.6334,1.3013,-.5419;2.0314,2.3537,-1.5211;3.0665,-.986,.1177;1.0763,-1.6572,-.3436;3.9701,.0737,.0471;3.3613,-1.9244,.5798;6.0779,-1.1597,.0379;6.034,-1.1298,-1.0528;7.1214,-1.0612,.3512;5.7072,-2.1373,.3787;5.3501,.0055,2.0423;4.9144,-.8961,2.4979;6.3887,.0984,2.3733;4.7906,.8762,2.3892;5.3094,-.043,.5814;6.0378,2.072,-.4987;5.8009,1.3843,-.0932;4.6485,2.5393,-.6085;4.867,3.2277,-2.0484;4.5942,3.5887,.6118;5.9035,4.3601,-2.0214;5.652,4.6945,.4925;5.6387,5.3589,-.889;5.9318,4.8894,-2.9821;6.9072,3.9313,-1.8801;5.5149,5.4565,1.2701;6.6496,4.2615,.6613;6.3819,6.1645,-.9221;4.6585,5.8306,-1.0496;4.6572,3.1018,1.5937;3.593,4.0463,.5756;5.1099,2.4975,-2.8303;3.892,3.6535,-2.3352; Me_cyclo-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 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 2 3 3 4 4 5 5 7 7 9 11 11 11 11 15 15 15 15 19 20 20 21 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 2 3 4 5 6 7 8 9 22 9 10 19 12 13 14 19 16 17 18 19 21 21 22 22 23 24 25 36 37 26 34 35 27 28 29 27 30 31 32 33 1.086 1.3915 1.3933 1.4019 1.0875 1.3903 1.0856 1.4026 1.6023 1.3944 1.0868 1.4467 1.0921 1.0939 1.0997 1.4605 1.1001 1.094 1.0916 1.4622 1.6535 0.8327 1.4699 1.711 1.6109 1.6104 1.5354 1.0971 1.1019 1.535 1.0978 1.1014 1.533 1.0972 1.1006 1.533 1.0973 1.1005 1.0966 1.0995 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 1 1 3 2 2 5 2 2 7 3 3 9 4 4 9 5 5 7 12 12 12 13 13 14 16 16 16 17 17 18 9 9 9 11 11 15 19 5 5 5 5 20 20 21 21 23 22 22 22 25 25 36 22 22 22 26 26 34 23 23 23 27 27 28 24 24 24 27 27 30 25 25 25 26 26 32 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 9 9 9 11 11 11 11 11 11 15 15 15 15 15 15 19 19 19 19 19 19 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 3 4 4 5 6 6 7 8 8 9 22 22 9 10 10 7 19 19 13 14 19 14 19 19 17 18 19 18 19 19 11 15 21 15 21 21 22 20 21 23 24 23 24 23 24 24 25 36 37 36 37 37 26 34 35 34 35 35 27 28 29 28 29 29 27 30 31 30 31 31 26 32 33 32 33 33 119.9782 119.9789 120.0424 121.9009 118.9568 119.1422 119.4752 120.4429 120.0818 116.7202 120.4703 122.7917 119.7977 120.0728 120.1287 122.0618 116.6121 121.3261 108.7786 108.6827 109.2452 108.2253 109.0615 112.7713 108.6783 108.6114 112.0598 108.8253 109.3608 109.2484 114.2926 113.0842 93.1441 112.487 110.5961 111.763 120.3543 110.4904 83.8386 116.9517 116.7851 94.2682 100.5114 117.7943 103.5545 113.7919 113.0211 112.5006 106.132 110.7242 108.473 105.5214 112.7889 112.7569 106.0501 110.4587 108.9381 105.4158 112.1403 110.9695 109.3054 109.6844 108.4535 106.0736 112.1034 111.0449 109.2234 109.6669 108.4617 106.1295 112.4457 109.8327 109.0038 109.8556 108.9833 106.5369 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A77 A78 19 19 21 21 20 20 3 3 -1 -2 178.0839 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 184.7389 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 22 22 3 3 3 3 9 9 9 9 4 4 10 10 5 5 5 7 7 7 12 12 12 13 13 13 14 14 14 16 16 16 17 17 17 18 18 18 9 11 15 19 19 19 5 5 5 20 20 20 21 21 21 24 24 24 5 5 5 20 20 20 21 21 21 23 23 23 22 22 22 36 36 36 37 37 37 22 22 22 34 34 34 35 35 35 23 23 23 28 28 28 29 29 29 24 24 24 30 30 30 31 31 31 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 19 19 19 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 22 22 22 22 22 22 22 22 9 9 9 9 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 21 21 21 22 22 22 23 23 23 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 5 6 5 6 7 8 7 8 9 22 9 22 9 10 9 10 7 19 7 19 20 21 23 24 20 21 23 24 5 19 5 19 11 15 21 11 15 21 9 15 21 9 15 21 9 15 21 9 11 21 9 11 21 9 11 21 22 22 22 5 23 24 25 36 37 25 36 37 25 36 37 25 36 37 26 34 35 26 34 35 26 34 35 26 34 35 27 28 29 27 28 29 27 28 29 27 30 31 27 30 31 27 30 31 26 32 33 26 32 33 26 32 33 25 32 33 25 32 33 25 32 33 179.9575 -0.1646 -0.3113 179.5667 179.9892 -0.0997 0.2579 -179.831 -0.0048 -178.508 -179.8825 1.6143 0.1057 179.7706 -179.8058 -0.1409 0.379 -179.6646 178.8444 -1.1993 -158.8169 -170.7242 -52.6078 87.1787 22.7735 10.8663 128.9826 -91.2308 -0.4357 179.61 179.8996 -0.0547 -123.9369 105.6323 -9.6488 56.0197 -74.411 170.3079 50.7966 -178.4798 -52.7305 169.5721 -59.7043 66.045 -70.1688 60.5549 -173.6958 69.77 -61.563 173.3232 -169.6554 59.0116 -66.1022 -50.6445 178.0226 52.9087 18.5261 135.9643 -97.8805 -17.5576 -134.8431 98.5606 -177.3563 -51.0445 63.8741 -61.7781 64.5337 179.4524 -79.7764 46.5354 161.454 41.6859 167.9977 -77.0837 176.9936 51.0232 -63.8514 57.4897 -68.4807 176.6448 87.1066 -38.8638 -153.7384 -41.9802 -167.9506 77.1748 -49.5894 -172.6402 70.7169 -176.8426 60.1066 -56.5363 67.8135 -55.2373 -171.8802 50.274 173.3308 -69.9636 177.4709 -59.4723 57.2333 -67.191 55.8659 172.5714 58.9288 -178.411 -62.0364 -177.2987 -54.6385 61.7361 -61.871 60.7892 177.1638 -59.3462 178.0065 61.6308 176.8229 54.1755 -62.2001 61.3334 -61.3139 -177.6896 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.00164 0.00170 0.00240 0.00259 0.00330 0.00356 0.00439 0.00502 0.00869 0.01017 0.01179 0.01390 0.01447 0.01657 0.01763 0.01843 0.02023 0.02155 0.02306 0.02546 0.02673 0.02742 0.02765 0.02909 0.02961 0.03137 0.03338 0.03488 0.03895 0.03990 0.04114 0.04402 0.04864 0.04891 0.04914 0.04947 0.04969 0.05497 0.05680 0.05815 0.05876 0.06068 0.06642 0.07171 0.07556 0.07696 0.07872 0.09307 0.10347 0.10442 0.10745 0.11245 0.12043 0.12422 0.12838 0.13072 0.13657 0.14412 0.15367 0.15974 0.16503 0.16940 0.17593 0.18055 0.18747 0.19038 0.19477 0.19978 0.20086 0.20884 0.21177 0.22683 0.25699 0.26812 0.27212 0.27757 0.29113 0.32184 0.32565 0.32586 0.32625 0.32690 0.32774 0.33040 0.33300 0.33425 0.33584 0.33645 0.33728 0.34084 0.34267 0.34441 0.34913 0.35200 0.36066 0.36390 0.36533 0.36664 0.36730 0.37682 0.39396 0.42912 0.47550 0.48759 0.51984 R21 R23 A37 R22 D25 1 -0.67220 -0.29624 0.19495 0.17952 -0.15324 D28 D21 D24 D61 D70 Angle between quadratic step and forces= 65.77 degrees. 1 2 0.00037369 0.00000011 0.00000010 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 2.05226 2.62948 2.63298 2.64925 2.05504 2.62728 2.05143 2.65049 3.02786 2.63505 2.05379 2.73383 2.06372 2.06720 2.07804 2.75985 2.07898 2.06732 2.06284 2.76323 3.12459 1.57352 2.77764 3.23326 3.04413 3.04320 2.90145 2.07322 2.08227 2.90067 2.07456 2.08142 2.89698 2.07344 2.07976 2.89700 2.07363 2.07969 2.07228 2.07784 2.09401 2.09403 2.09513 2.12757 2.07619 2.07942 2.08524 2.10213 2.09582 2.03715 2.10260 2.14312 2.09086 2.09566 2.09664 2.13038 2.03527 2.11754 1.89855 1.89687 1.90669 1.88889 1.90348 1.96823 1.89679 1.89563 1.95581 1.89936 1.90871 1.90674 1.99478 1.97369 1.62567 1.96327 1.93027 1.95063 2.10058 1.92842 1.46326 2.04119 2.03828 1.64529 1.75425 2.05590 1.80737 1.98604 1.97259 1.96351 1.85235 1.93250 1.89321 1.84170 1.96854 1.96798 1.85092 1.92787 1.90133 1.83985 1.95722 1.93678 1.90774 1.91435 1.89287 1.85133 1.95657 1.93810 1.90631 1.91405 1.89301 1.85231 1.96255 1.91694 1.90247 1.91734 1.90212 1.85942 3.10815 3.22430 3.14085 -0.00287 -0.00543 3.13403 3.14140 -0.00174 0.00450 -3.13864 -0.00008 -3.11555 -3.13954 0.02817 0.00184 3.13759 -3.13820 -0.00246 0.00662 -3.13574 3.12142 -0.02093 -2.77188 -2.97970 -0.91818 1.52156 0.39747 0.18965 2.25117 -1.59228 -0.00760 3.13479 3.13984 -0.00095 -2.16311 1.84363 -0.16840 0.97773 -1.29872 2.97243 0.88657 -3.11506 -0.92032 2.95959 -1.04204 1.15270 -1.22468 1.05688 -3.03156 1.21772 -1.07448 3.02506 -2.96105 1.02995 -1.15370 -0.88391 3.10708 0.92343 0.32334 2.37302 -1.70834 -0.30644 -2.35346 1.72021 -3.09545 -0.89089 1.11481 -1.07823 1.12633 3.13203 -1.39236 0.81220 2.81790 0.72756 2.93211 -1.34536 3.08912 0.89052 -1.11442 1.00338 -1.19521 3.08303 1.52030 -0.67830 -2.68324 -0.73269 -2.93129 1.34696 -0.86550 -3.01314 1.23424 -3.08649 1.04906 -0.98674 1.18357 -0.96407 -2.99987 0.87745 3.02519 -1.22110 3.09745 -1.03799 0.99891 -1.17270 0.97504 3.01194 1.02850 -3.11386 -1.08274 -3.09445 -0.95362 1.07750 -1.07985 1.06097 3.09209 -1.03579 3.10680 1.07566 3.08614 0.94554 -1.08560 1.07047 -1.07013 -3.10127 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 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 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 -0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -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 0.00001 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 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0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00002 -0.00028 0.00019 -0.00002 0.00003 -0.00002 0.00004 -0.00001 -0.00000 0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00002 0.00008 -0.00010 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00004 0.00005 -0.00007 0.00008 0.00008 -0.00000 -0.00016 -0.00003 -0.00002 0.00007 0.00017 -0.00019 -0.00033 0.00027 -0.00001 -0.00019 0.00009 -0.00003 -0.00000 0.00003 0.00003 -0.00001 -0.00002 0.00002 -0.00006 0.00005 -0.00000 0.00004 -0.00003 -0.00002 0.00002 -0.00001 0.00001 -0.00000 0.00001 0.00002 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00000 -0.00026 0.00060 0.00001 0.00003 0.00004 0.00006 0.00001 -0.00001 -0.00002 -0.00004 -0.00003 0.00029 -0.00004 0.00028 -0.00001 -0.00004 0.00001 -0.00002 -0.00000 0.00012 -0.00033 -0.00020 0.00014 -0.00025 -0.00020 -0.00007 0.00048 0.00009 0.00014 0.00027 0.00002 -0.00011 0.00005 -0.00007 0.00010 -0.00000 0.00015 0.00022 0.00012 0.00027 0.00105 0.00108 0.00093 0.00104 0.00107 0.00092 0.00104 0.00107 0.00092 0.00032 0.00023 0.00030 0.00035 0.00026 0.00033 0.00033 0.00025 0.00031 -0.00011 -0.00002 -0.00003 0.00001 -0.00022 -0.00017 -0.00010 -0.00008 -0.00009 -0.00027 -0.00026 -0.00026 0.00009 0.00010 0.00010 -0.00011 -0.00009 -0.00010 0.00006 0.00010 0.00015 0.00000 0.00004 0.00009 0.00012 0.00016 0.00020 0.00022 0.00026 0.00030 -0.00003 -0.00004 -0.00005 -0.00003 -0.00003 -0.00005 -0.00002 -0.00002 -0.00003 -0.00020 -0.00020 -0.00020 -0.00027 -0.00028 -0.00028 -0.00029 -0.00030 -0.00030 0.00011 0.00013 0.00013 0.00012 0.00014 0.00014 0.00013 0.00015 0.00015 0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00000 2.05226 2.62948 2.63299 2.64925 2.05504 2.62729 2.05143 2.65048 3.02782 2.63505 2.05379 2.73388 2.06373 2.06719 2.07803 2.75984 2.07897 2.06731 2.06284 2.76325 3.12431 1.57371 2.77762 3.23329 3.04411 3.04324 2.90144 2.07322 2.08228 2.90067 2.07458 2.08142 2.89699 2.07344 2.07976 2.89701 2.07363 2.07969 2.07228 2.07784 2.09401 2.09403 2.09514 2.12756 2.07619 2.07943 2.08524 2.10213 2.09582 2.03717 2.10268 2.14302 2.09086 2.09566 2.09665 2.13038 2.03526 2.11754 1.89854 1.89688 1.90668 1.88890 1.90347 1.96823 1.89681 1.89563 1.95582 1.89936 1.90872 1.90671 1.99483 1.97362 1.62575 1.96335 1.93026 1.95047 2.10054 1.92840 1.46333 2.04136 2.03809 1.64496 1.75453 2.05589 1.80718 1.98613 1.97256 1.96350 1.85238 1.93253 1.89320 1.84168 1.96856 1.96792 1.85097 1.92786 1.90137 1.83982 1.95720 1.93680 1.90773 1.91436 1.89287 1.85134 1.95659 1.93809 1.90630 1.91404 1.89301 1.85231 1.96255 1.91695 1.90247 1.91735 1.90211 1.85942 3.10789 3.22491 3.14086 -0.00285 -0.00539 3.13408 3.14141 -0.00175 0.00448 -3.13869 -0.00011 -3.11526 -3.13959 0.02845 0.00184 3.13755 -3.13819 -0.00248 0.00661 -3.13562 3.12110 -0.02114 -2.77174 -2.97994 -0.91838 1.52149 0.39795 0.18974 2.25131 -1.59201 -0.00758 3.13468 3.13989 -0.00103 -2.16301 1.84363 -0.16825 0.97795 -1.29860 2.97271 0.88762 -3.11398 -0.91939 2.96063 -1.04097 1.15362 -1.22363 1.05795 -3.03064 1.21803 -1.07424 3.02536 -2.96070 1.03021 -1.15337 -0.88358 3.10733 0.92374 0.32323 2.37301 -1.70837 -0.30643 -2.35368 1.72003 -3.09555 -0.89098 1.11472 -1.07850 1.12607 3.13177 -1.39227 0.81230 2.81800 0.72744 2.93202 -1.34546 3.08918 0.89062 -1.11427 1.00339 -1.19517 3.08312 1.52041 -0.67814 -2.68304 -0.73248 -2.93103 1.34726 -0.86553 -3.01318 1.23420 -3.08651 1.04902 -0.98679 1.18355 -0.96409 -2.99991 0.87725 3.02499 -1.22130 3.09718 -1.03826 0.99863 -1.17299 0.97474 3.01164 1.02861 -3.11373 -1.08261 -3.09432 -0.95348 1.07763 -1.07972 1.06112 3.09224 -1.03578 3.10679 1.07566 3.08616 0.94554 -1.08560 1.07048 -1.07013 -3.10127 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000004 0.001725 0.000374 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.139761e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 2 3 3 4 4 5 5 7 7 9 11 11 11 11 15 15 15 15 19 20 20 21 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 2 3 4 5 6 7 8 9 22 9 10 19 12 13 14 19 16 17 18 19 21 21 22 22 23 24 25 36 37 26 34 35 27 28 29 27 30 31 32 33 1.086 1.3915 1.3933 1.4019 1.0875 1.3903 1.0856 1.4026 1.6023 1.3944 1.0868 1.4467 1.0921 1.0939 1.0997 1.4605 1.1001 1.094 1.0916 1.4622 1.6535 0.8327 1.4699 1.711 1.6109 1.6104 1.5354 1.0971 1.1019 1.535 1.0978 1.1014 1.533 1.0972 1.1006 1.533 1.0973 1.1005 1.0966 1.0995 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 1 1 3 2 2 5 2 2 7 3 3 9 4 4 9 5 5 7 12 12 12 13 13 14 16 16 16 17 17 18 9 9 9 11 11 15 19 5 5 5 5 20 20 21 21 23 22 22 22 25 25 36 22 22 22 26 26 34 23 23 23 27 27 28 24 24 24 27 27 30 25 25 25 26 26 32 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 9 9 9 11 11 11 11 11 11 15 15 15 15 15 15 19 19 19 19 19 19 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 3 4 4 5 6 6 7 8 8 9 22 22 9 10 10 7 19 19 13 14 19 14 19 19 17 18 19 18 19 19 11 15 21 15 21 21 22 20 21 23 24 23 24 23 24 24 25 36 37 36 37 37 26 34 35 34 35 35 27 28 29 28 29 29 27 30 31 30 31 31 26 32 33 32 33 33 119.9782 119.9789 120.0424 121.9009 118.9568 119.1422 119.4752 120.4429 120.0818 116.7202 120.4703 122.7917 119.7977 120.0728 120.1287 122.0618 116.6121 121.3261 108.7786 108.6827 109.2452 108.2253 109.0615 112.7713 108.6783 108.6114 112.0598 108.8253 109.3608 109.2484 114.2926 113.0842 93.1441 112.487 110.5961 111.763 120.3543 110.4904 83.8386 116.9517 116.7851 94.2682 100.5114 117.7943 103.5545 113.7919 113.0211 112.5006 106.132 110.7242 108.473 105.5214 112.7889 112.7569 106.0501 110.4587 108.9381 105.4158 112.1403 110.9695 109.3054 109.6844 108.4535 106.0736 112.1034 111.0449 109.2234 109.6669 108.4617 106.1295 112.4457 109.8327 109.0038 109.8556 108.9833 106.5369 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A77 19 21 20 3 -1 178.0839 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 22 22 3 3 3 3 9 9 9 9 4 4 10 10 5 5 5 7 7 7 12 12 12 13 13 13 14 14 14 16 16 16 17 17 17 18 18 18 9 11 15 19 19 19 5 5 5 20 20 20 21 21 21 24 24 24 5 5 5 20 20 20 21 21 21 23 23 23 22 22 22 36 36 36 37 37 37 22 22 22 34 34 34 35 35 35 23 23 23 28 28 28 29 29 29 24 24 24 30 30 30 31 31 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 19 19 19 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 22 22 22 22 22 22 22 22 9 9 9 9 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 21 21 21 22 22 22 23 23 23 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 5 6 5 6 7 8 7 8 9 22 9 22 9 10 9 10 7 19 7 19 20 21 23 24 20 21 23 24 5 19 5 19 11 15 21 11 15 21 9 15 21 9 15 21 9 15 21 9 11 21 9 11 21 9 11 21 22 22 22 5 23 24 25 36 37 25 36 37 25 36 37 25 36 37 26 34 35 26 34 35 26 34 35 26 34 35 27 28 29 27 28 29 27 28 29 27 30 31 27 30 31 27 30 31 26 32 33 26 32 33 26 32 33 25 32 33 25 32 33 25 32 179.9575 -0.1646 -0.3113 179.5667 179.9892 -0.0997 0.2579 -179.831 -0.0048 -178.508 -179.8825 1.6143 0.1057 179.7706 -179.8058 -0.1409 0.379 -179.6646 178.8444 -1.1993 -158.8169 -170.7242 -52.6078 87.1787 22.7735 10.8663 128.9826 -91.2308 -0.4357 179.61 179.8996 -0.0547 -123.9369 105.6323 -9.6488 56.0197 -74.411 170.3079 50.7966 -178.4798 -52.7305 169.5721 -59.7043 66.045 -70.1688 60.5549 -173.6958 69.77 -61.563 173.3232 -169.6554 59.0116 -66.1022 -50.6445 178.0226 52.9087 18.5261 135.9643 -97.8805 -17.5576 -134.8431 98.5606 -177.3563 -51.0445 63.8741 -61.7781 64.5337 179.4524 -79.7764 46.5354 161.454 41.6859 167.9977 -77.0837 176.9936 51.0232 -63.8514 57.4897 -68.4807 176.6448 87.1066 -38.8638 -153.7384 -41.9802 -167.9506 77.1748 -49.5894 -172.6402 70.7169 -176.8426 60.1066 -56.5363 67.8135 -55.2373 -171.8802 50.274 173.3308 -69.9636 177.4709 -59.4723 57.2333 -67.191 55.8659 172.5714 58.9288 -178.411 -62.0364 -177.2987 -54.6385 61.7361 -61.871 60.7892 177.1638 -59.3462 178.0065 61.6308 176.8229 54.1755 -62.2001 61.3334 -61.3139 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0.000000 1.086011 0.000000 2.150750 1.391460 0.000000 2.152424 1.393313 2.412199 0.000000 3.419962 2.441982 1.401925 2.829910 0.000000 2.460636 2.141026 1.087480 3.390623 2.152410 0.000000 3.389957 2.404279 2.774037 1.390298 2.447035 3.861398 0.000000 2.486015 2.156974 3.398661 1.085572 3.915481 4.287891 2.150440 0.000000 3.854801 2.768813 2.387647 2.409167 1.402579 3.378781 1.394410 3.394549 0.000000 4.291445 3.391820 3.860830 2.151380 3.426002 4.948214 1.086821 2.479032 2.155672 0.000000 6.067812 5.010962 4.675749 4.327714 3.516825 5.581107 3.017442 5.040772 2.442173 2.873717 0.000000 5.856487 4.855031 4.493360 4.309586 3.454551 5.326817 3.193239 5.035906 2.630221 3.231148 1.092074 0.000000 7.098840 6.030731 5.572234 5.394071 4.306414 6.409028 4.062273 6.114010 3.363221 3.864610 1.093917 1.777194 0.000000 6.168490 5.153603 5.107139 4.205409 4.119710 6.106560 2.892583 4.711476 2.831279 2.364115 1.099651 1.780792 1.777168 0.000000 6.028771 4.975603 4.548039 4.402483 3.362203 5.406098 3.146732 5.169393 2.426901 3.133436 2.429944 3.366945 2.671146 2.736110 0.000000 6.105632 5.095391 4.963623 4.265180 3.963631 5.918264 3.014694 4.835778 2.799792 2.673649 2.733964 3.730399 3.083210 2.580669 1.100150 0.000000 7.068685 6.004638 5.471186 5.455030 4.187711 6.264080 4.159360 6.219726 3.355771 4.058674 2.670779 3.656836 2.443436 3.072570 1.093977 1.782692 0.000000 5.791459 4.796554 4.264607 4.443333 3.179830 5.008660 3.405900 5.261445 2.608186 3.627698 3.366064 4.173451 3.652353 3.736758 1.091608 1.780025 1.777382 0.000000 5.300998 4.215118 3.697000 3.743754 2.424452 4.572770 2.476864 4.623939 1.446682 2.708276 1.460451 2.092116 2.091191 2.141345 1.462239 2.134673 2.096557 2.093362 0.000000 5.902486 4.945709 3.801872 5.153485 2.525197 4.144366 4.308016 6.208615 2.926778 4.929234 3.276116 3.249315 3.422516 4.312382 3.346627 4.364774 3.502366 3.365286 2.483975 0.000000 5.606421 4.585147 3.598020 4.599612 2.214998 4.145823 3.624859 5.624559 2.255929 4.165598 2.562383 2.701078 2.814615 3.554308 2.581654 3.563769 2.843043 2.727880 1.653463 0.832671 0.000000 4.760375 3.907069 2.609751 4.431788 1.602274 2.777860 3.931531 5.517326 2.639837 4.795095 4.017836 3.946991 4.472119 4.895432 3.733488 4.639219 4.228134 3.431027 2.919008 1.469866 1.710966 0.000000 5.259292 4.601154 3.267455 5.360820 2.738964 3.013711 5.068333 6.413850 3.891369 5.976473 5.006772 4.619556 5.406969 5.948056 5.229683 6.138148 5.626654 5.022667 4.220045 2.260066 2.844775 1.610884 0.000000 5.566433 4.792723 3.548323 5.338193 2.736101 3.555623 4.848205 6.388080 3.614286 5.649313 5.007715 5.206497 5.298700 5.837749 3.931522 4.875792 4.301741 3.248830 3.701519 2.370132 2.610040 1.610394 2.698401 0.000000 6.736582 6.089621 4.725152 6.826495 4.086337 4.389653 6.419036 7.894580 5.137067 7.261099 5.893961 5.576142 6.041808 6.929248 5.981854 7.002177 6.140932 5.729682 5.149231 2.751755 3.547320 2.624278 1.535383 3.040286 0.000000 6.966262 6.226950 4.912167 6.807514 4.081498 4.758453 6.252438 7.872773 4.937483 7.004624 5.887212 6.037886 5.942037 6.832939 4.947737 5.985081 5.020413 4.349567 4.750693 2.830029 3.364897 2.620001 3.037091 1.534966 2.548515 0.000000 7.149128 6.532416 5.144890 7.312680 4.539329 4.737419 6.920001 8.386790 5.620792 7.771102 6.598763 6.502745 6.704842 7.602904 6.110236 7.149920 6.235245 5.617843 5.608104 3.334000 4.056691 3.001593 2.545917 2.545029 1.533016 1.533028 0.000000 7.224591 6.689833 5.357709 7.527073 4.910339 4.876212 7.234519 8.567123 6.017899 8.106951 6.762653 6.321643 6.923644 7.792299 7.031060 8.033573 7.200217 6.801375 6.116751 3.757204 4.544047 3.578290 2.183357 4.049351 1.097215 3.491265 2.164989 0.000000 7.356220 6.602064 5.282919 7.153069 4.407414 5.137252 6.551444 8.221423 5.217437 7.274188 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3.931092 5.851488 4.747501 4.143720 5.180050 5.668844 5.478168 6.320219 5.871002 5.474846 4.258390 2.545273 3.034518 2.269635 1.097100 3.647601 2.180182 4.020181 3.497968 2.533736 2.487740 5.072788 4.204006 4.325059 3.805832 4.488033 4.037359 0.000000 4.785581 4.324460 3.010218 5.324421 2.969127 2.411290 5.312515 6.332341 4.300751 6.316035 5.794540 5.395590 6.314653 6.647831 5.881922 6.715952 6.406444 5.553473 4.917315 3.237031 3.717478 2.189861 1.101890 3.030251 2.154924 3.489603 2.837361 2.471128 3.061959 4.345449 4.117409 3.808103 2.641988 4.040631 2.952409 1.750651 0.000000 0.8845314 0.3979658 0.3268643 1 -588.051049434 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111111111111111111 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=2728249764. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.48D-14 1.00D-09 XBig12= 7.75D+01 3.71D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.48D-14 1.00D-09 XBig12= 5.10D+00 4.13D-01. 111 vectors produced by pass 2 Test12= 1.48D-14 1.00D-09 XBig12= 7.10D-02 3.84D-02. 111 vectors produced by pass 3 Test12= 1.48D-14 1.00D-09 XBig12= 4.89D-04 2.17D-03. 111 vectors produced by pass 4 Test12= 1.48D-14 1.00D-09 XBig12= 2.43D-06 1.51D-04. 111 vectors produced by pass 5 Test12= 1.48D-14 1.00D-09 XBig12= 9.67D-09 8.09D-06. 78 vectors produced by pass 6 Test12= 1.48D-14 1.00D-09 XBig12= 3.96D-11 5.77D-07. 6 vectors produced by pass 7 Test12= 1.48D-14 1.00D-09 XBig12= 1.51D-13 3.11D-08. 3 vectors produced by pass 8 Test12= 1.48D-14 1.00D-09 XBig12= 5.66D-16 1.93D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 753 with 114 vectors. Isotropic polarizability for W= 0.000000 176.84 Bohr**3. 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16 H 1S 2S 3PX 3PY 3PZ 17 H 1S 2S 3PX 3PY 3PZ 18 H 1S 2S 3PX 3PY 3PZ 19 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 20 H 1S 2S 3PX 3PY 3PZ 21 H 1S 2S 3PX 3PY 3PZ 22 B 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 23 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 24 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 25 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 26 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 27 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 28 H 1S 2S 3PX 3PY 3PZ 29 H 1S 2S 3PX 3PY 3PZ 30 H 1S 2S 3PX 3PY 3PZ 31 H 1S 2S 3PX 3PY 3PZ 32 H 1S 2S 3PX 3PY 3PZ 33 H 1S 2S 3PX 3PY 3PZ 34 H 1S 2S 3PX 3PY 3PZ 35 H 1S 2S 3PX 3PY 3PZ 36 H 1S 2S 3PX 3PY 3PZ 37 H 1S 2S 3PX 3PY 3PZ 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 1 H 1S|2S|3PX|3PY|3PZ|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|5 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|6 H 1S|2S|3PX|3PY|3PZ|7 C 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 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|10 H 1S|2S|3PX|3PY|3PZ|11 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|12 H 1S|2S|3PX|3PY|3PZ|13 H 1S|2S|3PX|3PY|3PZ|14 H 1S|2S|3PX|3PY|3PZ|15 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|16 H 1S|2S|3PX|3PY|3PZ|17 H 1S|2S|3PX|3PY|3PZ|18 H 1S|2S|3PX|3PY|3PZ|19 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|20 H 1S|2S|3PX|3PY|3PZ|21 H 1S|2S|3PX|3PY|3PZ|22 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|23 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|24 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|25 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|26 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|27 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|28 H 1S|2S|3PX|3PY|3PZ|29 H 1S|2S|3PX|3PY|3PZ|30 H 1S|2S|3PX|3PY|3PZ|31 H 1S|2S|3PX|3PY|3PZ|32 H 1S|2S|3PX|3PY|3PZ|33 H 1S|2S|3PX|3PY|3PZ|34 H 1S|2S|3PX|3PY|3PZ|35 H 1S|2S|3PX|3PY|3PZ|36 H 1S|2S|3PX|3PY|3PZ|37 H 1S|2S|3PX|3PY|3PZ 0.53326 0.33013 0.00671 0.00201 0.00327 1.99655 0.67828 0.72559 0.73587 0.59754 0.49046 0.26363 0.20283 0.38677 0.00345 0.00474 0.00641 0.01146 0.00902 1.99656 0.67699 0.73622 0.72127 0.59772 0.52275 0.22544 0.28262 0.40542 0.00302 0.00610 0.00533 0.01054 0.01080 1.99651 0.67700 0.72938 0.72857 0.60495 0.50383 0.24433 0.25477 0.38026 0.00495 0.00523 0.00447 0.00861 0.01179 1.99706 0.67659 0.74378 0.74253 0.56557 0.52365 0.17212 0.17359 0.31735 0.00415 0.00536 0.00611 0.00917 0.00729 0.53332 0.34032 0.00232 0.00623 0.00354 1.99654 0.67673 0.73917 0.72405 0.60513 0.47907 0.20706 0.25217 0.39756 0.00314 0.00637 0.00509 0.00967 0.00999 0.53296 0.32788 0.00437 0.00518 0.00254 1.99665 0.67578 0.65570 0.76055 0.62339 0.42642 0.12927 0.18787 0.35616 0.00589 0.00921 0.00750 0.01685 0.01600 0.53092 0.33793 0.00240 0.00624 0.00359 1.99636 0.65671 0.69933 0.66500 0.72217 0.56192 0.29811 0.23409 0.33325 0.01176 0.00434 0.00588 0.01427 0.00852 0.52751 0.31127 0.00202 0.00179 0.00700 0.52868 0.32170 0.00650 0.00182 0.00248 0.52735 0.33944 0.00252 0.00585 0.00249 1.99641 0.65774 0.73550 0.73226 0.61636 0.56244 0.35134 0.35234 0.15820 0.01400 0.00785 0.01098 0.00635 0.00556 0.52694 0.34007 0.00299 0.00535 0.00243 0.52891 0.32278 0.00646 0.00236 0.00198 0.52698 0.31112 0.00357 0.00546 0.00196 1.99725 0.75114 0.81086 0.91243 0.77474 0.87164 0.42845 0.55352 0.38591 0.01118 0.00840 0.00648 0.00873 0.00597 0.54247 0.43854 0.00356 0.00470 0.00256 0.44239 0.36743 0.00171 0.01427 0.00471 1.99689 0.52603 0.34643 0.53675 0.60494 0.35896 0.11520 0.13662 0.19745 0.01565 0.00686 0.01444 0.00769 0.01627 1.99698 0.64248 0.67231 0.69055 0.73084 0.60365 0.30251 0.28226 0.35766 0.00504 0.00294 0.00800 0.00579 0.00745 1.99701 0.64505 0.67334 0.70353 0.71698 0.58886 0.29533 0.29007 0.33400 0.00812 0.00124 0.00640 0.00567 0.00766 1.99682 0.64803 0.69241 0.69071 0.69675 0.57769 0.30369 0.27626 0.29506 0.00898 0.00281 0.01087 0.00726 0.00889 1.99680 0.64815 0.69396 0.69480 0.69149 0.57601 0.30548 0.29211 0.27509 0.00800 0.00363 0.01167 0.00745 0.00810 1.99677 0.64884 0.70248 0.69445 0.68865 0.57329 0.33421 0.28911 0.24512 0.01092 0.00377 0.00842 0.00363 0.01107 0.53269 0.35675 0.00224 0.00320 0.00565 0.53026 0.36435 0.00592 0.00288 0.00235 0.53277 0.35828 0.00232 0.00434 0.00444 0.53026 0.36684 0.00589 0.00293 0.00235 0.53218 0.35503 0.00433 0.00465 0.00215 0.52941 0.35899 0.00584 0.00304 0.00226 0.52837 0.37764 0.00231 0.00366 0.00607 0.52317 0.36749 0.00584 0.00340 0.00295 0.52742 0.36732 0.00241 0.00449 0.00496 0.52326 0.36848 0.00569 0.00311 0.00345 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 H C C C C H C H C H C H H H C H H H N H H B C C C C C H H H H H H H H H H 0.124613 -0.112603 -0.200767 -0.154651 0.055672 0.114269 -0.111738 0.127073 0.132751 0.118926 -0.211711 0.150404 0.138837 0.122353 -0.207332 0.122213 0.137519 0.150913 -0.526695 0.008173 0.169494 0.119817 -0.308469 -0.273251 -0.216243 -0.212736 -0.210729 0.099467 0.094241 0.097843 0.091733 0.101660 0.100466 0.081946 0.097138 0.093393 0.096012 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 3 4 5 7 9 11 15 19 22 23 24 25 26 27 C C C C C C C C N B C C C C C 0.012010 -0.086498 -0.027579 0.055672 0.007187 0.132751 0.199883 0.203313 -0.357201 0.127990 -0.119063 -0.094167 -0.022535 -0.023160 -0.008602 -0.00000 185.337 17.944 204.709 18.508 -24.487 140.489 182.774 6.516 187.291 17.165 -21.804 139.869 -130.1273 -7.9867 -0.0005 0.0002 0.0003 2.4338 3.6693 47.2481 66.9745 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -130.1224 47.2357 66.9611 78.7035 95.7391 132.1725 207.5374 216.1952 229.8652 238.0500 247.0608 264.3056 293.0084 343.0578 361.2118 363.2119 419.4207 477.7108 484.1030 512.3512 515.4919 569.8027 583.7899 623.4840 648.3446 691.5457 740.5483 770.2037 774.0823 789.4803 805.5224 838.3709 859.8196 898.4135 903.1874 908.4694 922.2121 976.3642 986.0610 1002.1075 1013.5615 1040.7892 1048.4168 1061.7765 1066.8356 1077.4837 1087.2532 1095.5379 1124.8714 1129.4039 1149.8867 1167.0355 1190.5278 1195.4143 1210.2325 1214.7919 1244.8674 1265.6250 1286.7597 1296.7611 1309.1707 1335.9634 1340.0229 1347.5321 1350.1719 1376.1699 1396.4059 1396.9744 1457.5682 1466.4415 1468.2550 1474.2809 1492.3605 1495.5458 1497.9420 1503.7121 1507.1311 1510.4813 1514.6571 1520.2164 1529.4936 1540.4582 1654.1871 1687.1108 3007.8972 3020.8301 3022.2817 3022.9740 3024.9363 3025.2772 3036.6058 3070.1497 3075.8050 3079.8639 3081.7632 3086.5237 3094.2568 3116.4502 3117.9528 3166.6023 3172.6452 3193.8793 3203.7055 3215.4274 3230.9293 2.0125 3.0734 3.4107 2.7828 2.7177 3.1595 1.7441 2.7439 2.0855 1.2765 1.2036 2.4550 2.5544 1.8967 3.2813 1.9639 2.8064 1.7718 2.0577 3.3295 2.9421 3.6927 3.3017 2.2136 1.6818 2.0389 1.4816 1.7703 4.0055 1.3826 2.2177 2.8881 1.6825 1.5814 1.4875 1.6454 2.3043 1.3851 2.9102 3.0264 1.2924 1.6092 1.3290 1.5656 1.2990 1.4336 2.0188 1.5814 1.5894 2.0406 1.3395 1.4377 1.7130 1.1412 1.8178 1.8597 1.4437 3.6952 1.4999 1.2579 1.5559 1.6266 5.3377 1.5413 2.3321 1.3533 1.5187 1.5182 1.1606 1.0788 1.0958 1.1113 1.3435 1.2688 1.2995 1.0874 1.0948 1.0530 1.0707 1.0993 1.1486 2.3142 6.2072 6.0843 1.0390 1.0675 1.0465 1.0626 1.0622 1.0657 1.0645 1.0339 1.0909 1.0965 1.0921 1.0954 1.1003 1.0902 1.0914 1.1040 1.1029 1.0872 1.0882 1.0929 1.0987 0.0201 0.0040 0.0090 0.0102 0.0147 0.0325 0.0443 0.0756 0.0649 0.0426 0.0433 0.1010 0.1292 0.1315 0.2522 0.1526 0.2909 0.2382 0.2841 0.5149 0.4606 0.7064 0.6630 0.5070 0.4165 0.5745 0.4787 0.6187 1.4141 0.5077 0.8478 1.1960 0.7329 0.7521 0.7149 0.8001 1.1547 0.7779 1.6672 1.7906 0.7823 1.0270 0.8607 1.0399 0.8711 0.9806 1.4060 1.1183 1.1849 1.5336 1.0435 1.1537 1.4305 0.9608 1.5687 1.6169 1.3182 3.4873 1.4632 1.2463 1.5712 1.7105 5.6471 1.6489 2.5048 1.5101 1.7448 1.7457 1.4527 1.3669 1.3918 1.4232 1.7630 1.6720 1.7180 1.4486 1.4651 1.4155 1.4473 1.4968 1.5831 3.2356 10.0072 10.2035 5.5385 5.7394 5.6319 5.7212 5.7265 5.7467 5.7833 5.7418 6.0806 6.1282 6.1107 6.1486 6.2069 6.2384 6.2513 6.5224 6.5411 6.5340 6.5805 6.6577 6.7574 515.6754 8.7149 0.3798 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Gaussian 16 GINC-IRENE3557 ZOUBRITL Me_cyclo-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 0 0 0 0 0 0 0 0 0 180.95679999999993 AuxInfo=1/0/N:11,15,27,2,4,25,26,3,7,23,24,5,9,22,19;21/E:(1,2)(6,7)(10,11);/CRV:4.3,5.3,8.3,9.3,12.3,13.3,14.4;/rA:37nHC3C3C3C3HC3HC3HCHHHCHHHNHH0B4CCCCCHHHHHHHHHH/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s7;;s11;s11;s11;;s15;s15;s15;s9s11s15;;;s5s20;s22;s22;s23;s24;s25s26;s25;s25;s26;s26;s27;s27;s24;s24;s23;s23;/rC:.4189,.4996,-1.3906;1.4182,.3738,-.9844;2.3337,1.4194,-1.054;1.7845,-.8363,-.3989;3.6334,1.3013,-.5419;2.0314,2.3537,-1.5211;3.0665,-.986,.1177;1.0763,-1.6572,-.3436;3.9701,.0737,.0471;3.3613,-1.9244,.5798;6.0779,-1.1597,.0379;6.034,-1.1298,-1.0528;7.1214,-1.0612,.3512;5.7072,-2.1373,.3787;5.3501,.0055,2.0423;4.9144,-.8961,2.4979;6.3887,.0984,2.3733;4.7906,.8762,2.3892;5.3094,-.043,.5814;6.0378,2.072,-.4987;5.8009,1.3843,-.0932;4.6485,2.5393,-.6085;4.867,3.2277,-2.0484;4.5942,3.5887,.6118;5.9035,4.3601,-2.0214;5.652,4.6945,.4925;5.6387,5.3589,-.889;5.9318,4.8894,-2.9821;6.9072,3.9313,-1.8801;5.5149,5.4565,1.2701;6.6496,4.2615,.6613;6.3819,6.1645,-.9221;4.6585,5.8306,-1.0496;4.6572,3.1018,1.5937;3.593,4.0463,.5756;5.1099,2.4975,-2.8303;3.892,3.6535,-2.3352; NProcShared=64 Mem=60GB OldChk=Me_cyclo-TS1_DZ.chk Chk=Me_cyclo-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 Me_cyclo-TS1 Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "Me_cyclo-TS1.chk" Charge = 0 Multiplicity = 1 Berny optimization. Berny optimization. saddle point Step number 5 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.00426 0.00165 0.00252 0.00308 0.00336 0.00356 0.00443 0.00517 0.00881 0.01019 0.01177 0.01392 0.01447 0.01655 0.01762 0.01843 0.02023 0.02155 0.02306 0.02546 0.02672 0.02742 0.02765 0.02909 0.02961 0.03137 0.03341 0.03488 0.03896 0.03991 0.04116 0.04402 0.04864 0.04890 0.04914 0.04947 0.04969 0.05489 0.05680 0.05815 0.05876 0.06068 0.06641 0.07171 0.07555 0.07696 0.07872 0.09289 0.10346 0.10442 0.10744 0.11245 0.12043 0.12422 0.12837 0.13072 0.13654 0.14405 0.15313 0.15904 0.16400 0.16939 0.17590 0.18055 0.18747 0.19033 0.19477 0.19977 0.20085 0.20877 0.21176 0.22682 0.25699 0.26812 0.27212 0.27756 0.29113 0.32184 0.32565 0.32586 0.32625 0.32690 0.32774 0.33040 0.33300 0.33425 0.33584 0.33645 0.33728 0.34081 0.34267 0.34440 0.34913 0.35199 0.36066 0.36387 0.36533 0.36664 0.36730 0.37678 0.39394 0.42912 0.47550 0.48759 0.51955 1.315466859e-09 0.00000000e+00 Linear search 1 2 0.00026996 0.00000004 0.00000002 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 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-0.00002 -0.00002 0.00003 0.00002 0.00002 0.00003 0.00002 0.00002 0.00003 0.00001 0.00002 2.04998 2.62547 2.62995 2.64627 2.05260 2.62323 2.04901 2.64517 3.02945 2.63071 2.05121 2.73354 2.06179 2.06488 2.07495 2.75998 2.07601 2.06504 2.06055 2.76372 3.02362 1.60888 2.73296 3.23847 3.04242 3.04253 2.89975 2.07200 2.08046 2.89920 2.07291 2.08010 2.89435 2.07111 2.07776 2.89439 2.07135 2.07783 2.07027 2.07611 2.09388 2.09331 2.09599 2.12647 2.07650 2.08021 2.08507 2.10210 2.09601 2.03689 2.11020 2.13582 2.08974 2.09442 2.09901 2.13218 2.03155 2.11945 1.89914 1.89809 1.90718 1.89131 1.90316 1.96398 1.89873 1.89751 1.95244 1.89987 1.90782 1.90679 1.99556 1.97520 1.62719 1.96498 1.93037 1.94443 2.13325 1.92703 1.44738 2.03748 2.02913 1.66263 1.76266 2.07516 1.82277 1.98301 1.97128 1.96147 1.85760 1.93070 1.89334 1.84200 1.96831 1.96588 1.85548 1.92687 1.90055 1.83968 1.95749 1.93564 1.90783 1.91405 1.89339 1.85195 1.95646 1.93677 1.90696 1.91383 1.89365 1.85278 1.96338 1.91668 1.90248 1.91703 1.90190 1.85932 3.11321 3.22056 3.14075 -0.00281 -0.00511 3.13452 -3.14142 -0.00141 0.00443 -3.13874 -0.00070 -3.11737 -3.14032 0.02619 0.00198 3.13811 -3.13804 -0.00191 0.00731 -3.13297 3.12358 -0.01669 -2.79564 -2.99787 -0.92326 1.49379 0.37232 0.17008 2.24470 -1.62145 -0.00807 3.13214 3.13900 -0.00398 -2.15500 1.84707 -0.15918 0.98789 -1.29322 2.98372 0.89215 -3.10493 -0.91702 2.96599 -1.03110 1.15682 -1.21819 1.06791 -3.02735 1.21758 -1.07873 3.02420 -2.96153 1.02535 -1.15491 -0.88428 3.10260 0.92235 0.30716 2.35841 -1.72529 -0.29084 -2.32772 1.72273 -3.11190 -0.91256 1.09556 -1.08712 1.11222 3.12035 -1.42016 0.77918 2.78730 0.73561 2.93494 -1.34011 3.10405 0.90872 -1.09764 1.01888 -1.17645 3.10038 1.54798 -0.64735 -2.65371 -0.73992 -2.93525 1.34158 -0.86986 -3.01647 1.23077 -3.08559 1.05099 -0.98496 1.18501 -0.96159 -2.99754 0.87939 3.02579 -1.22031 3.09560 -1.04119 0.99590 -1.17577 0.97063 3.00771 1.02710 -3.11527 -1.08442 -3.09735 -0.95654 1.07432 -1.08190 1.05892 3.08977 -1.03271 3.10986 1.07913 3.09117 0.95056 -1.08017 1.07471 -1.06590 -3.09663 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000001 0.001161 0.000270 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.183894e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 2 3 3 4 4 5 5 7 7 9 11 11 11 11 15 15 15 15 19 20 20 21 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 2 3 4 5 6 7 8 9 22 9 10 19 12 13 14 19 16 17 18 19 21 21 22 22 23 24 25 36 37 26 34 35 27 28 29 27 30 31 32 33 1.0848 1.3893 1.3917 1.4003 1.0862 1.3882 1.0843 1.3998 1.6031 1.3921 1.0855 1.4465 1.0911 1.0927 1.098 1.4605 1.0986 1.0928 1.0904 1.4625 1.6004 0.8512 1.4463 1.7136 1.61 1.61 1.5345 1.0965 1.1009 1.5342 1.0969 1.1007 1.5316 1.096 1.0995 1.5316 1.0961 1.0995 1.0955 1.0986 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 1 1 3 2 2 5 2 2 7 3 3 9 4 4 9 5 5 7 12 12 12 13 13 14 16 16 16 17 17 18 9 9 9 11 11 15 19 5 5 5 5 20 20 21 21 23 22 22 22 25 25 36 22 22 22 26 26 34 23 23 23 27 27 28 24 24 24 27 27 30 25 25 25 26 26 32 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 9 9 9 11 11 11 11 11 11 15 15 15 15 15 15 19 19 19 19 19 19 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 3 4 4 5 6 6 7 8 8 9 22 22 9 10 10 7 19 19 13 14 19 14 19 19 17 18 19 18 19 19 11 15 21 15 21 21 22 20 21 23 24 23 24 23 24 24 25 36 37 36 37 37 26 34 35 34 35 35 27 28 29 28 29 29 27 30 31 30 31 31 26 32 33 32 33 33 119.9707 119.9381 120.0907 121.838 118.9747 119.1873 119.4657 120.4415 120.0928 116.7054 120.9008 122.3776 119.7342 120.0012 120.2639 122.164 116.4019 121.4341 108.812 108.7522 109.2736 108.3632 109.0433 112.5288 108.7885 108.7189 111.8678 108.8541 109.3101 109.2509 114.3366 113.1699 93.2272 112.5859 110.6075 111.4062 122.2216 110.417 82.9337 116.7376 116.2587 95.257 100.991 118.8851 104.4448 113.6214 112.9476 112.3834 106.4318 110.6203 108.4811 105.5381 112.778 112.6339 106.3109 110.4013 108.8943 105.4056 112.1563 110.9038 109.3109 109.6672 108.483 106.1088 112.0972 110.9682 109.2611 109.6543 108.4976 106.1562 112.4931 109.8172 109.0042 109.8378 108.9715 106.5315 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A77 19 21 20 3 -1 178.3837 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 22 22 3 3 3 3 9 9 9 9 4 4 10 10 5 5 5 7 7 7 12 12 12 13 13 13 14 14 14 16 16 16 17 17 17 18 18 18 9 11 15 19 19 19 5 5 5 20 20 20 21 21 21 24 24 24 5 5 5 20 20 20 21 21 21 23 23 23 22 22 22 36 36 36 37 37 37 22 22 22 34 34 34 35 35 35 23 23 23 28 28 28 29 29 29 24 24 24 30 30 30 31 31 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 19 19 19 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 22 22 22 22 22 22 22 22 9 9 9 9 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 21 21 21 22 22 22 23 23 23 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 5 6 5 6 7 8 7 8 9 22 9 22 9 10 9 10 7 19 7 19 20 21 23 24 20 21 23 24 5 19 5 19 11 15 21 11 15 21 9 15 21 9 15 21 9 15 21 9 11 21 9 11 21 9 11 21 22 22 22 5 23 24 25 36 37 25 36 37 25 36 37 25 36 37 26 34 35 26 34 35 26 34 35 26 34 35 27 28 29 27 28 29 27 28 29 27 30 31 27 30 31 27 30 31 26 32 33 26 32 33 26 32 33 25 32 33 25 32 33 25 32 179.9519 -0.1608 -0.292 179.5954 -179.9896 -0.0804 0.2542 -179.8366 -0.0408 -178.6113 -179.928 1.5016 0.1125 179.8 -179.7971 -0.1095 0.4188 -179.5042 178.9664 -0.9566 -160.1915 -171.7687 -52.9146 85.5735 21.3207 9.7435 128.5976 -92.9143 -0.4617 179.4575 179.8516 -0.2292 -123.4713 105.8304 -9.1154 56.6051 -74.0932 170.961 51.1187 -177.898 -52.5366 169.9405 -59.0762 66.2852 -69.795 61.1884 -173.4502 69.7546 -61.8137 173.2606 -169.6906 58.7412 -66.1845 -50.6733 177.7584 52.8327 17.591 135.1181 -98.8572 -16.6562 -133.3599 98.712 -178.3109 -52.2979 62.7579 -62.2952 63.7178 178.7735 -81.3837 44.6293 159.685 42.1355 168.1485 -76.7958 177.8611 52.0786 -62.8759 58.3841 -67.3984 177.6471 88.6961 -37.0864 -152.041 -42.3824 -168.1649 76.8805 -49.8343 -172.8261 70.523 -176.7866 60.2216 -56.4293 67.9017 -55.0901 -171.741 50.38 173.3598 -69.9241 177.3574 -59.6628 57.0533 -67.3738 55.606 172.3221 58.8503 -178.4907 -62.1312 -177.4631 -54.8041 61.5554 -61.9863 60.6727 177.0322 -59.1718 178.1808 61.8285 177.1095 54.4621 -61.8903 61.5751 -61.0723 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 1 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 6 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 6 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 7 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 5 No pseudopotential on this center. 23 6 No pseudopotential on this center. 24 6 No pseudopotential on this center. 25 6 No pseudopotential on this center. 26 6 No pseudopotential on this center. 27 6 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 1 No pseudopotential on this center. 31 1 No pseudopotential on this center. 32 1 No pseudopotential on this center. 33 1 No pseudopotential on this center. 34 1 No pseudopotential on this center. 35 1 No pseudopotential on this center. 36 1 No pseudopotential on this center. 37 1 No pseudopotential on this center. 37 37 37 1.00e+00 60 F 0.000000 1.086011 0.000000 2.150750 1.391460 0.000000 2.152424 1.393313 2.412199 0.000000 3.419962 2.441982 1.401925 2.829910 0.000000 2.460636 2.141026 1.087480 3.390623 2.152410 0.000000 3.389957 2.404279 2.774037 1.390298 2.447035 3.861398 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6D-1 6D+2 6D-2 26 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 27 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 28 H 1S 2S 3S 4S 5PX 5PY 5PZ 29 H 1S 2S 3S 4S 5PX 5PY 5PZ 30 H 1S 2S 3S 4S 5PX 5PY 5PZ 31 H 1S 2S 3S 4S 5PX 5PY 5PZ 32 H 1S 2S 3S 4S 5PX 5PY 5PZ 33 H 1S 2S 3S 4S 5PX 5PY 5PZ 34 H 1S 2S 3S 4S 5PX 5PY 5PZ 35 H 1S 2S 3S 4S 5PX 5PY 5PZ 36 H 1S 2S 3S 4S 5PX 5PY 5PZ 37 H 1S 2S 3S 4S 5PX 5PY 5PZ 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 1 H 1S|2S|3S|4S|5PX|5PY|5PZ|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|5 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|6 H 1S|2S|3S|4S|5PX|5PY|5PZ|7 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|8 H 1S|2S|3S|4S|5PX|5PY|5PZ|9 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|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 C 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1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|28 H 1S|2S|3S|4S|5PX|5PY|5PZ|29 H 1S|2S|3S|4S|5PX|5PY|5PZ|30 H 1S|2S|3S|4S|5PX|5PY|5PZ|31 H 1S|2S|3S|4S|5PX|5PY|5PZ|32 H 1S|2S|3S|4S|5PX|5PY|5PZ|33 H 1S|2S|3S|4S|5PX|5PY|5PZ|34 H 1S|2S|3S|4S|5PX|5PY|5PZ|35 H 1S|2S|3S|4S|5PX|5PY|5PZ|36 H 1S|2S|3S|4S|5PX|5PY|5PZ|37 H 1S|2S|3S|4S|5PX|5PY|5PZ 0.27259 0.49536 0.03121 -0.04222 0.01300 0.00453 0.00686 1.10441 0.88469 0.22603 0.23131 0.18095 0.75442 0.51309 0.52247 0.44917 0.45650 0.25502 0.17431 0.33698 0.29709 0.05070 0.00231 0.01813 0.00545 0.00760 0.01087 0.01988 0.01510 1.10443 0.88468 0.23083 0.22450 0.18119 0.75440 0.52041 0.51196 0.44848 0.46129 0.20075 0.26207 0.34875 -0.07588 -0.00285 0.16187 0.02920 0.00476 0.01004 0.00844 0.01808 0.01825 1.10440 0.88471 0.22798 0.22737 0.18394 0.75329 0.51702 0.51630 0.45553 0.45371 0.22396 0.24033 0.32593 0.23326 0.03005 0.04749 0.01725 0.00790 0.00884 0.00738 0.01432 0.02033 1.10450 0.88459 0.23082 0.22961 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0.00515 0.01093 0.00520 1.10438 0.88485 0.22705 0.22585 0.18276 0.73917 0.53360 0.53155 0.45373 0.49241 0.34759 0.34822 0.14305 0.09977 0.04742 0.00274 -0.04682 0.01962 0.01143 0.01584 0.00880 0.00760 0.27199 0.47801 0.05129 0.00200 0.00609 0.01035 0.00457 0.27272 0.47969 0.04173 -0.01013 0.01225 0.00507 0.00393 0.27242 0.47649 0.03770 0.01251 0.00724 0.01058 0.00404 1.09539 0.89600 0.25305 0.29355 0.23993 0.84104 0.58864 0.65360 0.56641 0.75070 0.37827 0.53396 0.37392 -0.35349 -0.00955 -0.02262 -0.07890 0.00955 0.00722 0.00555 0.00738 0.00498 0.26242 0.55318 0.12953 -0.14201 0.00624 0.00933 0.00483 0.21163 0.41657 0.14148 0.06328 0.00409 0.02785 0.00861 1.13240 0.85436 0.10422 0.16770 0.19597 0.62286 0.27180 0.38474 0.43402 0.23369 0.11165 0.09479 0.14075 0.39469 0.06977 0.09041 0.11938 0.03417 0.01640 0.03107 0.01715 0.03249 1.10430 0.88495 0.20431 0.21004 0.22490 0.72781 0.49147 0.50249 0.52928 0.48094 0.30880 0.30322 0.36224 -0.15278 -0.01497 0.03301 -0.04823 0.00769 0.00507 0.01252 0.00920 0.01111 1.10431 0.88491 0.20443 0.21492 0.21979 0.72902 0.49139 0.51337 0.51825 0.47906 0.31352 0.30230 0.35336 -0.07633 -0.00751 -0.00047 -0.02582 0.01218 0.00243 0.01007 0.00936 0.01158 1.10435 0.88504 0.21110 0.20985 0.21291 0.73250 0.50640 0.50948 0.50729 0.48204 0.29421 0.25303 0.30856 0.13106 -0.03734 0.00470 0.05008 0.01361 0.00500 0.01650 0.01175 0.01353 1.10435 0.88503 0.21175 0.21173 0.21037 0.73260 0.50781 0.50939 0.50607 0.48119 0.29621 0.28709 0.27168 0.11771 -0.02836 0.03687 0.00705 0.01222 0.00654 0.01776 0.01181 0.01207 1.10433 0.88501 0.21547 0.21165 0.20856 0.73345 0.51010 0.50496 0.51150 0.48154 0.35545 0.29802 0.20701 0.08435 0.03185 -0.02296 -0.03562 0.01719 0.00685 0.01315 0.00565 0.01604 0.27454 0.48769 0.05599 -0.02363 0.00471 0.00628 0.01064 0.27376 0.48708 0.07063 0.00533 0.01084 0.00570 0.00464 0.27453 0.48780 0.05819 -0.02038 0.00487 0.00838 0.00839 0.27372 0.48752 0.06751 0.00141 0.01084 0.00575 0.00458 0.27417 0.48755 0.05255 -0.02684 0.00826 0.00889 0.00450 0.27322 0.48579 0.06547 0.02056 0.01094 0.00559 0.00459 0.27269 0.48646 0.09504 -0.00321 0.00470 0.00703 0.01157 0.26964 0.48668 0.05335 -0.02777 0.01093 0.00644 0.00562 0.27211 0.48428 0.06004 -0.03104 0.00496 0.00854 0.00943 0.26984 0.48720 0.07685 -0.00874 0.01073 0.00593 0.00656 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 H C C C C H C H C H C H H H C H H H N H H B C C C C C H H H H H H H H H H 0.218654 -0.516460 -0.305647 -0.501283 0.446936 0.205819 -0.224721 0.226220 0.181782 0.198732 -0.359581 0.200998 0.181514 0.162299 -0.380610 0.175713 0.194741 0.179010 -0.034591 0.176488 0.126490 -0.554471 -0.197375 -0.264139 -0.425621 -0.408939 -0.343566 0.183778 0.142021 0.178229 0.148680 0.190922 0.133839 0.125721 0.195102 0.191670 0.151645 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 52 53 54 55 56 57 58 59 60 61 O O O O O V V V V V -0.351004 -0.349667 -0.330650 -0.321405 -0.308574 0.036731 0.047115 0.047994 0.052867 0.053186 1.213690 1.427403 1.280018 1.485006 1.264030 0.143183 0.138836 0.131511 0.926582 0.423020 5.853547298367D+02 1.3370 -3.3804 1.5849 3.9657 -78.5863 -102.2554 -97.1747 -17.0343 10.2198 -0.2178 14.0858 -9.5833 -4.5026 -17.0343 10.2198 -0.2178 -1120.1060 -522.7314 97.6200 -463.6390 -249.4183 80.2684 -422.8040 -165.9354 31.9749 6.0156 -11513.4977 -4711.0107 -918.1048 -2977.1963 574.7260 -2738.9608 402.3305 355.2158 414.1095 -3094.9683 -2236.6308 -933.9778 180.4273 130.3567 -875.2541 0 -588.1726989 7.004E-9 2.699E-6 10.4724675,-7.1249239,-3.3475435,-12.6645477,7.5981658,-0.1619454 C01 [X(C13H22B1N1)] 0.5260028 -1.3299644 0.6235557 0.000000315 0.000000407 0.000000721 0.000000817 0.000000638 0.000001088 0.000000129 0.000000026 -0.000000659 0.000000626 0.000000782 0.000000961 0.000001186 -0.000002585 0.000001082 -0.000000295 -0.000000099 0.000000038 -0.000001133 0.000001716 -0.000000733 -0.000000312 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0.000000727 0.000000984 -0.000002640 -0.000002028 -0.000000953 -0.000000233 0.000000877 0.000001000 0.000000621 180.95679999999993 AuxInfo=1/0/N:11,15,27,2,4,25,26,3,7,23,24,5,9,22,19;21/E:(1,2)(6,7)(10,11);/CRV:4.3,5.3,8.3,9.3,12.3,13.3,14.4;/rA:37nHC3C3C3C3HC3HC3HCHHHCHHHNHH0B4CCCCCHHHHHHHHHH/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s7;;s11;s11;s11;;s15;s15;s15;s9s11s15;;;s5s20;s22;s22;s23;s24;s25s26;s25;s25;s26;s26;s27;s27;s24;s24;s23;s23;/rC:.417,.5134,-1.37;1.4171,.3846,-.9701;2.3331,1.4268,-1.0424;1.7825,-.8265,-.3899;3.6336,1.3035,-.538;2.0307,2.3619,-1.5049;3.0649,-.9806,.1188;1.0731,-1.6445,-.3329;3.9683,.076,.0455;3.358,-1.9203,.5761;6.0816,-1.1488,.0187;6.0395,-1.1066,-1.0708;7.123,-1.052,.3351;5.7094,-2.1277,.3486;5.3579,.0009,2.0353;4.9261,-.9038,2.4847;6.3972,.0937,2.3601;4.7995,.8681,2.3891;5.3097,-.0404,.5742;6.022,2.0587,-.4689;5.7795,1.3495,-.0652;4.6619,2.5316,-.6036;4.8849,3.2134,-2.0449;4.5841,3.5912,.6062;5.9149,4.3506,-2.016;5.6356,4.7024,.491;5.6346,5.3553,-.8945;5.9483,4.8726,-2.9791;6.9185,3.9283,-1.8628;5.4824,5.4686,1.2598;6.6331,4.2785,.6761;6.3745,6.1626,-.9256;4.6553,5.8219,-1.0687;4.6404,3.112,1.5913;3.5814,4.0428,.5576;5.1412,2.48,-2.8186;3.9119,3.6315,-2.3456; Gaussian 16 GINC-IRENE3557 ZOUBRITL Me_cyclo-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 0 0 0 0 0 0 0 0 0 180.95679999999993 AuxInfo=1/0/N:11,15,27,2,4,25,26,3,7,23,24,5,9,22,19;21/E:(1,2)(6,7)(10,11);/CRV:4.3,5.3,8.3,9.3,12.3,13.3,14.4;/rA:37nHC3C3C3C3HC3HC3HCHHHCHHHNHH0B4CCCCCHHHHHHHHHH/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s7;;s11;s11;s11;;s15;s15;s15;s9s11s15;;;s5s20;s22;s22;s23;s24;s25s26;s25;s25;s26;s26;s27;s27;s24;s24;s23;s23;/rC:.417,.5134,-1.37;1.4171,.3846,-.9701;2.3331,1.4268,-1.0424;1.7825,-.8265,-.3899;3.6336,1.3035,-.538;2.0307,2.3619,-1.5049;3.0649,-.9806,.1188;1.0731,-1.6445,-.3329;3.9683,.076,.0455;3.358,-1.9203,.5761;6.0816,-1.1488,.0187;6.0395,-1.1066,-1.0708;7.123,-1.052,.3351;5.7094,-2.1277,.3486;5.3579,.0009,2.0353;4.9261,-.9038,2.4847;6.3972,.0937,2.3601;4.7995,.8681,2.3891;5.3097,-.0404,.5742;6.022,2.0587,-.4689;5.7795,1.3495,-.0652;4.6619,2.5316,-.6036;4.8849,3.2134,-2.0449;4.5841,3.5912,.6062;5.9149,4.3506,-2.016;5.6356,4.7024,.491;5.6346,5.3553,-.8945;5.9483,4.8726,-2.9791;6.9185,3.9283,-1.8628;5.4824,5.4686,1.2598;6.6331,4.2785,.6761;6.3745,6.1626,-.9256;4.6553,5.8219,-1.0687;4.6404,3.112,1.5913;3.5814,4.0428,.5576;5.1412,2.48,-2.8186;3.9119,3.6315,-2.3456; Me_cyclo-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 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 2 3 3 4 4 5 5 7 7 9 11 11 11 11 15 15 15 15 19 20 20 21 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 2 3 4 5 6 7 8 9 22 9 10 19 12 13 14 19 16 17 18 19 21 21 22 22 23 24 25 36 37 26 34 35 27 28 29 27 30 31 32 33 1.0848 1.3893 1.3917 1.4003 1.0862 1.3882 1.0843 1.3998 1.6031 1.3921 1.0855 1.4465 1.0911 1.0927 1.098 1.4605 1.0986 1.0928 1.0904 1.4625 1.6004 0.8512 1.4463 1.7136 1.61 1.61 1.5345 1.0965 1.1009 1.5342 1.0969 1.1007 1.5316 1.096 1.0995 1.5316 1.0961 1.0995 1.0955 1.0986 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 1 1 3 2 2 5 2 2 7 3 3 9 4 4 9 5 5 7 12 12 12 13 13 14 16 16 16 17 17 18 9 9 9 11 11 15 19 5 5 5 5 20 20 21 21 23 22 22 22 25 25 36 22 22 22 26 26 34 23 23 23 27 27 28 24 24 24 27 27 30 25 25 25 26 26 32 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 9 9 9 11 11 11 11 11 11 15 15 15 15 15 15 19 19 19 19 19 19 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 3 4 4 5 6 6 7 8 8 9 22 22 9 10 10 7 19 19 13 14 19 14 19 19 17 18 19 18 19 19 11 15 21 15 21 21 22 20 21 23 24 23 24 23 24 24 25 36 37 36 37 37 26 34 35 34 35 35 27 28 29 28 29 29 27 30 31 30 31 31 26 32 33 32 33 33 119.9707 119.9381 120.0907 121.838 118.9747 119.1873 119.4657 120.4415 120.0928 116.7054 120.9008 122.3776 119.7342 120.0012 120.2639 122.164 116.4019 121.4341 108.812 108.7522 109.2736 108.3632 109.0433 112.5288 108.7885 108.7189 111.8678 108.8541 109.3101 109.2509 114.3366 113.1699 93.2272 112.5859 110.6075 111.4062 122.2216 110.417 82.9337 116.7376 116.2587 95.257 100.991 118.8851 104.4448 113.6214 112.9476 112.3834 106.4318 110.6203 108.4811 105.5381 112.778 112.6339 106.3109 110.4013 108.8943 105.4056 112.1563 110.9038 109.3109 109.6672 108.483 106.1088 112.0972 110.9682 109.2611 109.6543 108.4976 106.1562 112.4931 109.8172 109.0042 109.8378 108.9715 106.5315 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A77 A78 19 19 21 21 20 20 3 3 -1 -2 178.3837 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 184.518 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 22 22 3 3 3 3 9 9 9 9 4 4 10 10 5 5 5 7 7 7 12 12 12 13 13 13 14 14 14 16 16 16 17 17 17 18 18 18 9 11 15 19 19 19 5 5 5 20 20 20 21 21 21 24 24 24 5 5 5 20 20 20 21 21 21 23 23 23 22 22 22 36 36 36 37 37 37 22 22 22 34 34 34 35 35 35 23 23 23 28 28 28 29 29 29 24 24 24 30 30 30 31 31 31 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 19 19 19 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 22 22 22 22 22 22 22 22 9 9 9 9 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 21 21 21 22 22 22 23 23 23 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 5 6 5 6 7 8 7 8 9 22 9 22 9 10 9 10 7 19 7 19 20 21 23 24 20 21 23 24 5 19 5 19 11 15 21 11 15 21 9 15 21 9 15 21 9 15 21 9 11 21 9 11 21 9 11 21 22 22 22 5 23 24 25 36 37 25 36 37 25 36 37 25 36 37 26 34 35 26 34 35 26 34 35 26 34 35 27 28 29 27 28 29 27 28 29 27 30 31 27 30 31 27 30 31 26 32 33 26 32 33 26 32 33 25 32 33 25 32 33 25 32 33 179.9519 -0.1608 -0.292 179.5954 -179.9896 -0.0804 0.2542 -179.8366 -0.0408 -178.6113 -179.928 1.5016 0.1125 179.8 -179.7971 -0.1095 0.4188 -179.5042 178.9664 -0.9566 -160.1915 -171.7687 -52.9146 85.5735 21.3207 9.7435 128.5976 -92.9143 -0.4617 179.4575 179.8516 -0.2292 -123.4713 105.8304 -9.1154 56.6051 -74.0932 170.961 51.1187 -177.898 -52.5366 169.9405 -59.0762 66.2852 -69.795 61.1884 -173.4502 69.7546 -61.8137 173.2606 -169.6906 58.7412 -66.1845 -50.6733 177.7584 52.8327 17.591 135.1181 -98.8572 -16.6562 -133.3599 98.712 -178.3109 -52.2979 62.7579 -62.2952 63.7178 178.7735 -81.3837 44.6293 159.685 42.1355 168.1485 -76.7958 177.8611 52.0786 -62.8759 58.3841 -67.3984 177.6471 88.6961 -37.0864 -152.041 -42.3824 -168.1649 76.8805 -49.8343 -172.8261 70.523 -176.7866 60.2216 -56.4293 67.9017 -55.0901 -171.741 50.38 173.3598 -69.9241 177.3574 -59.6628 57.0533 -67.3738 55.606 172.3221 58.8503 -178.4907 -62.1312 -177.4631 -54.8041 61.5554 -61.9863 60.6727 177.0322 -59.1718 178.1808 61.8285 177.1095 54.4621 -61.8903 61.5751 -61.0723 -177.4246 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.00497 0.00155 0.00224 0.00253 0.00320 0.00349 0.00436 0.00490 0.00937 0.01049 0.01181 0.01430 0.01476 0.01685 0.01752 0.01836 0.02015 0.02171 0.02275 0.02511 0.02712 0.02732 0.02821 0.02922 0.02963 0.03107 0.03309 0.03436 0.03835 0.03910 0.04147 0.04321 0.04769 0.04792 0.04817 0.04841 0.04874 0.05604 0.05723 0.05803 0.05878 0.06015 0.06556 0.07073 0.07435 0.07570 0.07746 0.09219 0.10231 0.10346 0.10721 0.11088 0.11882 0.12283 0.12640 0.12841 0.13415 0.14177 0.14936 0.15629 0.16121 0.16849 0.17353 0.17851 0.18627 0.18890 0.19421 0.19807 0.19900 0.20630 0.20896 0.22364 0.25412 0.25993 0.26955 0.27461 0.28756 0.31661 0.32095 0.32152 0.32193 0.32271 0.32299 0.32531 0.32803 0.32951 0.33086 0.33207 0.33273 0.33698 0.33811 0.34039 0.34366 0.34713 0.35573 0.35884 0.35984 0.36040 0.36199 0.37088 0.38651 0.42008 0.46581 0.47879 0.51024 R21 R23 R22 A37 R24 1 0.74926 0.27191 -0.23057 -0.18043 -0.15130 A44 D82 A42 D70 D83 Angle between quadratic step and forces= 68.06 degrees. 1 2 0.00037911 0.00000007 0.00000005 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 2.04998 2.62547 2.62995 2.64628 2.05260 2.62324 2.04901 2.64517 3.02945 2.63072 2.05121 2.73353 2.06179 2.06488 2.07496 2.75996 2.07602 2.06504 2.06056 2.76370 3.02437 1.60862 2.73306 3.23820 3.04242 3.04251 2.89975 2.07200 2.08046 2.89920 2.07291 2.08010 2.89435 2.07111 2.07776 2.89439 2.07135 2.07783 2.07027 2.07611 2.09388 2.09331 2.09598 2.12647 2.07650 2.08021 2.08507 2.10210 2.09601 2.03689 2.11012 2.13589 2.08976 2.09442 2.09900 2.13216 2.03160 2.11943 1.89913 1.89808 1.90718 1.89130 1.90317 1.96400 1.89872 1.89750 1.95246 1.89986 1.90782 1.90679 1.99555 1.97519 1.62712 1.96499 1.93046 1.94440 2.13317 1.92714 1.44747 2.03746 2.02910 1.66255 1.76263 2.07494 1.82291 1.98307 1.97131 1.96146 1.85758 1.93069 1.89335 1.84199 1.96835 1.96583 1.85548 1.92687 1.90056 1.83968 1.95750 1.93564 1.90783 1.91405 1.89338 1.85195 1.95647 1.93676 1.90697 1.91383 1.89364 1.85277 1.96337 1.91667 1.90248 1.91703 1.90191 1.85933 3.11338 3.22045 3.14075 -0.00281 -0.00510 3.13453 -3.14141 -0.00140 0.00444 -3.13874 -0.00071 -3.11735 -3.14034 0.02621 0.00196 3.13810 -3.13805 -0.00191 0.00731 -3.13294 3.12355 -0.01670 -2.79587 -2.99793 -0.92353 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0.00000 -0.00004 0.00004 0.00000 0.00037 0.00013 0.00036 0.00037 0.00033 0.00009 0.00032 0.00033 -0.00002 0.00003 -0.00001 0.00003 -0.00009 -0.00007 -0.00015 -0.00013 -0.00011 -0.00019 -0.00014 -0.00015 -0.00019 -0.00014 -0.00015 -0.00018 -0.00014 -0.00015 -0.00018 0.00014 0.00014 0.00024 0.00013 0.00014 0.00024 0.00015 0.00015 0.00025 0.00024 0.00026 0.00020 -0.00023 -0.00029 -0.00017 0.00034 0.00035 0.00038 0.00024 0.00025 0.00028 0.00043 0.00044 0.00047 0.00027 0.00028 0.00031 -0.00034 -0.00037 -0.00040 -0.00026 -0.00029 -0.00032 -0.00021 -0.00023 -0.00026 -0.00028 -0.00031 -0.00034 -0.00012 -0.00011 -0.00012 -0.00013 -0.00012 -0.00013 -0.00014 -0.00014 -0.00015 0.00014 0.00013 0.00014 0.00019 0.00019 0.00020 0.00019 0.00019 0.00019 -0.00005 -0.00003 -0.00003 -0.00005 -0.00003 -0.00003 -0.00004 -0.00002 -0.00003 0.00003 0.00002 0.00002 0.00003 0.00001 0.00001 0.00003 0.00001 0.00001 2.04998 2.62548 2.62995 2.64627 2.05260 2.62324 2.04901 2.64517 3.02944 2.63071 2.05121 2.73354 2.06179 2.06488 2.07495 2.75997 2.07602 2.06504 2.06055 2.76371 3.02379 1.60886 2.73304 3.23847 3.04242 3.04252 2.89975 2.07200 2.08047 2.89920 2.07291 2.08010 2.89435 2.07111 2.07776 2.89439 2.07135 2.07783 2.07027 2.07611 2.09388 2.09331 2.09598 2.12647 2.07650 2.08021 2.08507 2.10210 2.09601 2.03689 2.11019 2.13583 2.08974 2.09442 2.09901 2.13218 2.03156 2.11944 1.89913 1.89809 1.90718 1.89130 1.90316 1.96398 1.89873 1.89751 1.95243 1.89987 1.90782 1.90679 1.99556 1.97519 1.62719 1.96497 1.93038 1.94444 2.13318 1.92703 1.44741 2.03751 2.02916 1.66257 1.76266 2.07516 1.82272 1.98298 1.97127 1.96148 1.85759 1.93071 1.89333 1.84200 1.96830 1.96590 1.85547 1.92687 1.90054 1.83968 1.95749 1.93565 1.90783 1.91405 1.89339 1.85195 1.95645 1.93677 1.90696 1.91383 1.89365 1.85278 1.96339 1.91668 1.90247 1.91704 1.90190 1.85933 3.11317 3.22059 3.14075 -0.00281 -0.00511 3.13451 -3.14142 -0.00141 0.00443 -3.13874 -0.00070 -3.11738 -3.14032 0.02619 0.00198 3.13811 -3.13804 -0.00191 0.00731 -3.13298 3.12359 -0.01670 -2.79549 -2.99779 -0.92317 1.49391 0.37245 0.17015 2.24477 -1.62133 -0.00807 3.13215 3.13899 -0.00397 -2.15507 1.84702 -0.15924 0.98781 -1.29328 2.98364 0.89204 -3.10506 -0.91712 2.96588 -1.03122 1.15672 -1.21830 1.06779 -3.02746 1.21759 -1.07871 3.02421 -2.96153 1.02536 -1.15490 -0.88427 3.10262 0.92236 0.30726 2.35852 -1.72519 -0.29094 -2.32786 1.72268 -3.11177 -0.91242 1.09572 -1.08701 1.11234 3.12047 -1.41998 0.77937 2.78750 0.73568 2.93503 -1.34003 3.10392 0.90857 -1.09779 1.01874 -1.17661 3.10021 1.54783 -0.64751 -2.65388 -0.73999 -2.93534 1.34148 -0.86989 -3.01649 1.23074 -3.08564 1.05094 -0.98501 1.18496 -0.96164 -2.99759 0.87943 3.02583 -1.22027 3.09566 -1.04112 0.99596 -1.17570 0.97069 3.00778 1.02708 -3.11528 -1.08443 -3.09736 -0.95654 1.07431 -1.08191 1.05892 3.08977 -1.03271 3.10986 1.07913 3.09117 0.95055 -1.08017 1.07471 -1.06591 -3.09663 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000001 0.001700 0.000379 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.958844e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 2 3 3 4 4 5 5 7 7 9 11 11 11 11 15 15 15 15 19 20 20 21 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 2 3 4 5 6 7 8 9 22 9 10 19 12 13 14 19 16 17 18 19 21 21 22 22 23 24 25 36 37 26 34 35 27 28 29 27 30 31 32 33 1.0848 1.3893 1.3917 1.4003 1.0862 1.3882 1.0843 1.3998 1.6031 1.3921 1.0855 1.4465 1.0911 1.0927 1.098 1.4605 1.0986 1.0928 1.0904 1.4625 1.6004 0.8512 1.4463 1.7136 1.61 1.61 1.5345 1.0965 1.1009 1.5342 1.0969 1.1007 1.5316 1.096 1.0995 1.5316 1.0961 1.0995 1.0955 1.0986 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 1 1 3 2 2 5 2 2 7 3 3 9 4 4 9 5 5 7 12 12 12 13 13 14 16 16 16 17 17 18 9 9 9 11 11 15 19 5 5 5 5 20 20 21 21 23 22 22 22 25 25 36 22 22 22 26 26 34 23 23 23 27 27 28 24 24 24 27 27 30 25 25 25 26 26 32 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 9 9 9 11 11 11 11 11 11 15 15 15 15 15 15 19 19 19 19 19 19 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 3 4 4 5 6 6 7 8 8 9 22 22 9 10 10 7 19 19 13 14 19 14 19 19 17 18 19 18 19 19 11 15 21 15 21 21 22 20 21 23 24 23 24 23 24 24 25 36 37 36 37 37 26 34 35 34 35 35 27 28 29 28 29 29 27 30 31 30 31 31 26 32 33 32 33 33 119.9707 119.9381 120.0907 121.838 118.9747 119.1873 119.4657 120.4415 120.0928 116.7054 120.9008 122.3776 119.7342 120.0012 120.2639 122.164 116.4019 121.4341 108.812 108.7522 109.2736 108.3632 109.0433 112.5288 108.7885 108.7189 111.8678 108.8541 109.3101 109.2509 114.3366 113.1699 93.2272 112.5859 110.6075 111.4062 122.2216 110.417 82.9337 116.7376 116.2587 95.257 100.991 118.8851 104.4448 113.6214 112.9476 112.3834 106.4318 110.6203 108.4811 105.5381 112.778 112.6339 106.3109 110.4013 108.8943 105.4056 112.1563 110.9038 109.3109 109.6672 108.483 106.1088 112.0972 110.9682 109.2611 109.6543 108.4976 106.1562 112.4931 109.8172 109.0042 109.8378 108.9715 106.5315 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A77 19 21 20 3 -1 178.3837 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 22 22 3 3 3 3 9 9 9 9 4 4 10 10 5 5 5 7 7 7 12 12 12 13 13 13 14 14 14 16 16 16 17 17 17 18 18 18 9 11 15 19 19 19 5 5 5 20 20 20 21 21 21 24 24 24 5 5 5 20 20 20 21 21 21 23 23 23 22 22 22 36 36 36 37 37 37 22 22 22 34 34 34 35 35 35 23 23 23 28 28 28 29 29 29 24 24 24 30 30 30 31 31 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 19 19 19 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 22 22 22 22 22 22 22 22 9 9 9 9 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 21 21 21 22 22 22 23 23 23 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 5 6 5 6 7 8 7 8 9 22 9 22 9 10 9 10 7 19 7 19 20 21 23 24 20 21 23 24 5 19 5 19 11 15 21 11 15 21 9 15 21 9 15 21 9 15 21 9 11 21 9 11 21 9 11 21 22 22 22 5 23 24 25 36 37 25 36 37 25 36 37 25 36 37 26 34 35 26 34 35 26 34 35 26 34 35 27 28 29 27 28 29 27 28 29 27 30 31 27 30 31 27 30 31 26 32 33 26 32 33 26 32 33 25 32 33 25 32 33 25 32 179.9519 -0.1608 -0.292 179.5954 -179.9896 -0.0804 0.2542 -179.8366 -0.0408 -178.6113 -179.928 1.5016 0.1125 179.8 -179.7971 -0.1095 0.4188 -179.5042 178.9664 -0.9566 -160.1915 -171.7687 -52.9146 85.5735 21.3207 9.7435 128.5976 -92.9143 -0.4617 179.4575 179.8516 -0.2292 -123.4713 105.8304 -9.1154 56.6051 -74.0932 170.961 51.1187 -177.898 -52.5366 169.9405 -59.0762 66.2852 -69.795 61.1884 -173.4502 69.7546 -61.8137 173.2606 -169.6906 58.7412 -66.1845 -50.6733 177.7584 52.8327 17.591 135.1181 -98.8572 -16.6562 -133.3599 98.712 -178.3109 -52.2979 62.7579 -62.2952 63.7178 178.7735 -81.3837 44.6293 159.685 42.1355 168.1485 -76.7958 177.8611 52.0786 -62.8759 58.3841 -67.3984 177.6471 88.6961 -37.0864 -152.041 -42.3824 -168.1649 76.8805 -49.8343 -172.8261 70.523 -176.7866 60.2216 -56.4293 67.9017 -55.0901 -171.741 50.38 173.3598 -69.9241 177.3574 -59.6628 57.0533 -67.3738 55.606 172.3221 58.8503 -178.4907 -62.1312 -177.4631 -54.8041 61.5554 -61.9863 60.6727 177.0322 -59.1718 178.1808 61.8285 177.1095 54.4621 -61.8903 61.5751 -61.0723 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0.000000 1.084803 0.000000 2.147765 1.389341 0.000000 2.149549 1.391711 2.409563 0.000000 3.415129 2.438010 1.400350 2.825860 0.000000 2.457461 2.138258 1.086189 3.386821 2.150420 0.000000 3.385235 2.400929 2.771136 1.388157 2.443774 3.857203 0.000000 2.482468 2.154452 3.394648 1.084292 3.910151 4.282734 2.147569 0.000000 3.847986 2.763204 2.383721 2.404559 1.399765 3.373932 1.392118 3.389075 0.000000 4.284894 3.386834 3.856572 2.147563 3.422054 4.942656 1.085455 2.474571 2.153910 0.000000 6.064575 5.008599 4.670200 4.330459 3.509468 5.572774 3.023085 5.045242 2.442692 2.885089 0.000000 5.858897 4.857980 4.489585 4.320178 3.446843 5.318759 3.206181 5.049662 2.633316 3.250337 1.091054 0.000000 7.094220 6.026921 5.566393 5.394161 4.299569 6.400869 4.064507 6.115429 3.362734 3.871286 1.092688 1.775736 0.000000 6.159438 5.145297 5.095945 4.202253 4.107098 6.092998 2.891762 4.710976 2.824797 2.371414 1.098020 1.779410 1.776396 0.000000 6.022597 4.970889 4.544773 4.398883 3.360372 5.401635 3.145559 5.164891 2.428175 3.133707 2.431602 3.367365 2.667413 2.738574 0.000000 6.099168 5.090096 4.959426 4.260538 3.959774 5.913143 3.011284 4.830541 2.797714 2.671175 2.734355 3.731271 3.077205 2.583522 1.098583 0.000000 7.060645 5.998005 5.465452 5.450209 4.183339 6.256944 4.157146 6.214496 3.355166 4.058974 2.669442 3.652356 2.437272 3.074713 1.092775 1.781669 0.000000 5.784690 4.791482 4.262646 4.438104 3.180691 5.006056 3.403032 5.254400 2.609720 3.624910 3.366124 4.172264 3.647538 3.737174 1.090401 1.778969 1.775742 0.000000 5.293911 4.209250 3.691387 3.740160 2.419187 4.565690 2.476045 4.620099 1.446519 2.709851 1.460510 2.091757 2.090090 2.137200 1.462489 2.131341 2.095231 2.092704 0.000000 5.883523 4.925282 3.786336 5.128699 2.505863 4.134685 4.281007 6.182530 2.900527 4.901122 3.244861 3.222029 3.396267 4.276880 3.308500 4.324413 3.464841 3.328632 2.449757 0.000000 5.581934 4.558517 3.583110 4.562494 2.197835 4.141378 3.582245 5.584460 2.216852 4.119056 2.517904 2.666658 2.780701 3.502451 2.531556 3.508249 2.800191 2.686251 1.600426 0.851244 0.000000 4.762339 3.908026 2.614717 4.428738 1.603118 2.786453 3.925331 5.513008 2.632989 4.786643 3.993562 3.918274 4.447524 4.869661 3.721951 4.627066 4.211729 3.426731 2.902115 1.446275 1.713582 0.000000 5.263863 4.602525 3.272522 5.355857 2.735765 3.027109 5.058104 6.407882 3.879908 5.962969 4.971883 4.576539 5.372809 5.910726 5.214640 6.121357 5.605751 5.016816 4.198544 2.260624 2.862467 1.609977 0.000000 5.544603 4.774578 3.531221 5.325140 2.728743 3.533778 4.842175 6.373522 3.612493 5.646325 5.005524 5.196101 5.298918 5.834248 3.940965 4.883714 4.312344 3.261960 3.703485 2.360467 2.627730 1.610028 2.694714 0.000000 6.735547 6.087054 4.725012 6.820724 4.083243 4.393480 6.411002 7.887737 5.129380 7.251230 5.866049 5.539807 6.014512 6.899377 5.970117 6.988684 6.124037 5.725026 5.133767 2.767270 3.581896 2.621658 1.534483 3.036943 0.000000 6.945860 6.210800 4.897749 6.796425 4.076699 4.738890 6.248502 7.859970 4.937828 7.003957 5.887196 6.028857 5.945587 6.832023 4.956401 5.992290 5.031318 4.359322 4.754711 2.839044 3.401809 2.618887 3.035076 1.534188 2.546911 0.000000 7.133951 6.519253 5.133750 7.301232 4.533004 4.724519 6.911878 8.373791 5.615282 7.764060 6.583140 6.477016 6.691872 7.585975 6.109822 7.148241 6.233720 5.622668 5.601464 3.346547 4.093344 3.000650 2.544254 2.543143 1.531624 1.531643 0.000000 7.224001 6.686460 5.356669 7.519067 4.904523 4.880963 7.222900 8.558136 6.006265 8.092716 6.727637 6.276965 6.889394 7.754636 7.016080 8.016470 7.179578 6.795025 6.096769 3.771555 4.575023 3.574548 2.180810 4.044329 1.095985 3.488296 2.162629 0.000000 7.360273 6.604508 5.287420 7.152331 4.408515 5.145087 6.547881 8.219835 5.213979 7.268565 5.478852 5.172084 5.447592 6.559579 5.749393 6.798527 5.727994 5.651018 4.927274 2.498508 3.343500 2.937425 2.163196 3.414507 1.099503 2.790288 2.150006 1.754650 0.000000 7.558262 6.880812 5.617319 7.485901 4.898760 5.404531 6.981259 8.519088 5.731225 7.718576 6.759413 6.998219 6.787115 7.654135 5.523792 6.512832 5.562157 4.786045 5.554152 3.860962 4.337165 3.573650 4.045207 2.181454 3.488177 1.096111 2.162576 4.305800 3.766368 0.000000 7.549992 6.714079 5.438369 7.122195 4.395632 5.441717 6.379718 8.186211 5.015944 7.011521 5.494740 5.692388 5.363812 6.480743 4.665932 5.748086 4.517103 4.234036 4.518224 2.571407 3.139636 2.928279 3.405091 2.162324 2.787185 1.099539 2.150239 3.765954 2.578861 1.755324 0.000000 8.222101 7.613354 6.226977 8.379816 5.592292 5.800841 7.941671 9.455575 6.616642 8.757204 7.377999 7.278407 7.362102 8.414037 6.911371 7.978857 6.901371 6.442036 6.469982 4.144341 4.925509 4.027500 3.488482 3.487705 2.164208 2.164487 1.095539 2.462259 2.483252 2.460352 2.486452 0.000000 6.799587 6.329308 4.971015 7.274295 4.662789 4.364713 7.086181 8.313938 5.893152 8.020663 7.197778 7.065452 7.437128 8.143512 6.634201 7.611522 6.899566 6.042965 6.123248 4.048443 4.719481 3.323003 2.794647 2.790416 2.156099 2.155694 1.098633 2.494500 3.055865 2.496111 3.055867 1.758450 0.000000 5.775759 4.938558 3.885895 5.254037 2.969565 4.118231 4.625998 6.249260 3.472541 5.291457 4.764938 5.180780 5.007987 5.490128 3.223449 4.123865 3.575968 2.386804 3.379321 2.694874 2.673570 2.270418 3.645842 1.096938 4.021231 2.174927 3.492823 5.069316 4.217432 2.524335 2.483708 4.318324 3.797293 0.000000 5.117200 4.516697 3.310873 5.276741 2.950716 3.079623 5.068888 6.279364 4.018383 5.967337 5.787397 5.933784 6.208771 6.530465 4.655768 5.476368 5.174277 3.862207 4.433901 3.308564 3.531748 2.190725 3.026549 1.100741 3.487495 2.158488 2.836632 4.335677 4.123979 2.477793 3.063032 3.807177 2.638799 1.748262 0.000000 5.318277 4.655768 3.485674 5.302082 2.976234 3.378595 4.991522 6.303940 3.918922 5.836666 4.701333 4.089671 5.133017 5.620049 5.454670 6.294562 5.838780 5.462147 4.229889 2.544534 3.044087 2.266864 1.096454 3.643376 2.177592 4.017142 3.494770 2.530131 2.483917 5.067683 4.204012 4.320484 3.803553 4.483013 4.034091 0.000000 4.784194 4.319505 3.008649 5.313445 2.960469 2.420227 5.297386 6.320288 4.285129 6.298114 5.757509 5.348051 6.279520 6.607460 5.870675 6.702969 6.390394 5.553526 4.895121 3.232442 3.727700 2.192454 1.100933 3.027623 2.153537 3.487790 2.836382 2.467456 3.059531 4.340523 4.117607 3.806261 2.642201 4.037318 2.950744 1.749568 0.000000 0.8859950 0.3988037 0.3281336 1 -588.172698887 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111111111111111111 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 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 2.39D-14 1.00D-09 XBig12= 8.73D+01 3.60D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 2.39D-14 1.00D-09 XBig12= 6.99D+00 3.86D-01. 111 vectors produced by pass 2 Test12= 2.39D-14 1.00D-09 XBig12= 1.67D-01 4.21D-02. 111 vectors produced by pass 3 Test12= 2.39D-14 1.00D-09 XBig12= 1.52D-03 4.09D-03. 111 vectors produced by pass 4 Test12= 2.39D-14 1.00D-09 XBig12= 1.17D-05 2.60D-04. 111 vectors produced by pass 5 Test12= 2.39D-14 1.00D-09 XBig12= 7.39D-08 2.29D-05. 111 vectors produced by pass 6 Test12= 2.39D-14 1.00D-09 XBig12= 4.78D-10 1.99D-06. 31 vectors produced by pass 7 Test12= 2.39D-14 1.00D-09 XBig12= 2.40D-12 1.09D-07. 3 vectors produced by pass 8 Test12= 2.39D-14 1.00D-09 XBig12= 1.33D-14 8.28D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 811 with 114 vectors. Isotropic polarizability for W= 0.000000 201.11 Bohr**3. 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0.01625 0.00646 0.00837 0.02006 0.01211 0.27222 0.47816 0.02841 -0.00119 0.00425 0.00391 0.01323 0.27262 0.48015 0.04511 -0.00065 0.01214 0.00389 0.00522 0.27228 0.47784 0.05832 0.00798 0.00515 0.01093 0.00520 1.10438 0.88485 0.22705 0.22585 0.18276 0.73917 0.53360 0.53155 0.45373 0.49241 0.34759 0.34822 0.14305 0.09977 0.04742 0.00274 -0.04682 0.01962 0.01143 0.01584 0.00880 0.00760 0.27199 0.47801 0.05129 0.00200 0.00609 0.01035 0.00457 0.27272 0.47969 0.04173 -0.01013 0.01225 0.00507 0.00393 0.27242 0.47649 0.03770 0.01251 0.00724 0.01058 0.00404 1.09539 0.89600 0.25305 0.29355 0.23993 0.84104 0.58864 0.65360 0.56641 0.75070 0.37827 0.53396 0.37392 -0.35349 -0.00955 -0.02262 -0.07890 0.00955 0.00722 0.00555 0.00738 0.00498 0.26242 0.55318 0.12953 -0.14201 0.00624 0.00933 0.00483 0.21163 0.41657 0.14148 0.06328 0.00409 0.02785 0.00861 1.13240 0.85436 0.10422 0.16770 0.19597 0.62286 0.27180 0.38474 0.43402 0.23369 0.11165 0.09479 0.14075 0.39469 0.06977 0.09041 0.11938 0.03417 0.01640 0.03107 0.01715 0.03249 1.10430 0.88495 0.20431 0.21004 0.22490 0.72781 0.49147 0.50249 0.52928 0.48094 0.30880 0.30322 0.36224 -0.15278 -0.01497 0.03301 -0.04823 0.00769 0.00507 0.01252 0.00920 0.01111 1.10431 0.88491 0.20443 0.21492 0.21979 0.72902 0.49139 0.51337 0.51825 0.47906 0.31352 0.30230 0.35336 -0.07633 -0.00751 -0.00047 -0.02582 0.01218 0.00243 0.01007 0.00936 0.01158 1.10435 0.88504 0.21110 0.20985 0.21291 0.73250 0.50640 0.50948 0.50729 0.48204 0.29421 0.25303 0.30856 0.13106 -0.03734 0.00470 0.05008 0.01361 0.00500 0.01650 0.01175 0.01353 1.10435 0.88503 0.21175 0.21173 0.21037 0.73260 0.50781 0.50939 0.50607 0.48119 0.29621 0.28709 0.27168 0.11771 -0.02836 0.03687 0.00705 0.01222 0.00654 0.01776 0.01181 0.01207 1.10433 0.88501 0.21547 0.21165 0.20856 0.73345 0.51010 0.50496 0.51150 0.48154 0.35545 0.29802 0.20701 0.08435 0.03185 -0.02296 -0.03562 0.01719 0.00685 0.01315 0.00565 0.01604 0.27454 0.48769 0.05599 -0.02363 0.00471 0.00628 0.01064 0.27376 0.48708 0.07063 0.00533 0.01084 0.00570 0.00464 0.27453 0.48780 0.05819 -0.02038 0.00487 0.00838 0.00839 0.27372 0.48752 0.06751 0.00141 0.01084 0.00575 0.00458 0.27417 0.48755 0.05255 -0.02684 0.00826 0.00889 0.00450 0.27322 0.48579 0.06547 0.02056 0.01094 0.00559 0.00459 0.27269 0.48646 0.09504 -0.00321 0.00470 0.00703 0.01157 0.26964 0.48668 0.05335 -0.02777 0.01093 0.00644 0.00562 0.27211 0.48428 0.06004 -0.03104 0.00496 0.00854 0.00943 0.26984 0.48720 0.07685 -0.00874 0.01073 0.00593 0.00656 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 H C C C C H C H C H C H H H C H H H N H H B C C C C C H H H H H H H H H H 0.218654 -0.516460 -0.305647 -0.501283 0.446935 0.205819 -0.224721 0.226220 0.181782 0.198732 -0.359581 0.200998 0.181514 0.162299 -0.380610 0.175713 0.194741 0.179010 -0.034591 0.176488 0.126490 -0.554471 -0.197375 -0.264139 -0.425621 -0.408939 -0.343566 0.183778 0.142021 0.178229 0.148680 0.190922 0.133839 0.125721 0.195102 0.191670 0.151645 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 3 4 5 7 9 11 15 19 22 23 24 25 26 27 C C C C C C C C N B C C C C C -0.297806 -0.099827 -0.275063 0.446935 -0.025989 0.181782 0.185231 0.168855 0.091899 -0.377984 0.145940 0.056685 -0.099823 -0.082031 -0.018805 -0.00000 205.879 17.237 227.679 15.313 -21.398 169.760 199.108 4.809 204.860 13.484 -17.923 166.032 -319.5919 -7.9093 -0.5827 -0.0002 0.0003 0.0004 6.4632 42.8103 67.6114 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -319.5900 42.7608 67.5890 77.4929 87.2195 130.8730 193.1585 215.0004 222.6745 234.1274 243.5261 254.7169 287.7776 334.0929 359.3355 361.7416 419.0187 468.3650 483.3044 512.2756 514.0294 570.1063 583.0649 625.8962 655.2404 705.2753 745.1106 766.9251 770.8310 803.6504 829.6555 835.0341 862.5718 895.2055 901.2055 918.0178 922.4466 980.2071 984.9479 998.6561 1017.5780 1038.1950 1054.9774 1058.7050 1067.3263 1075.0122 1079.5104 1095.0225 1118.9716 1124.7808 1157.4046 1162.2382 1184.1445 1187.5794 1203.0394 1207.3492 1238.7640 1260.0025 1278.6226 1290.0540 1301.9327 1321.0317 1325.3815 1336.8114 1338.9942 1366.8245 1383.8117 1384.1811 1446.5285 1454.4223 1458.0296 1470.5333 1483.1740 1485.3080 1489.2584 1492.3300 1498.1105 1502.0893 1504.5125 1516.9740 1526.0248 1541.5497 1637.5312 1670.5388 2841.0010 2999.8042 3003.2210 3003.6620 3004.4726 3008.4756 3014.6572 3017.7394 3052.7017 3054.7624 3057.4453 3058.8081 3069.0251 3097.2622 3098.0322 3141.8891 3149.3994 3171.5468 3181.5853 3192.5539 3207.9713 1.4003 2.9842 3.4699 2.7722 2.8236 3.1382 2.0436 2.5454 1.9004 1.2686 1.1860 2.8841 2.6732 2.0917 3.2329 1.9203 2.8490 2.0264 2.0092 3.1642 3.4393 3.7316 3.2319 2.7369 1.4140 2.6504 1.4289 1.6046 4.2786 2.4169 1.7612 2.2606 1.8711 1.4929 1.4233 2.2660 1.5613 1.4120 2.6616 2.7813 1.3161 1.6328 1.6864 1.6589 1.4406 1.2477 1.9410 1.4103 1.6050 2.1872 1.3079 1.3619 1.6253 1.1970 1.9998 1.7393 1.4382 3.3177 1.5401 1.2567 1.6596 4.5855 1.5833 1.5340 2.2033 1.3509 1.5117 1.5109 1.1575 1.0949 1.0849 1.2102 1.5710 1.2231 1.0863 1.0929 1.0502 1.0671 1.0973 1.1928 2.0773 1.0683 6.1983 6.0083 1.0169 1.0680 1.0651 1.0645 1.0653 1.0448 1.0638 1.0446 1.0940 1.0979 1.0944 1.0965 1.0993 1.0913 1.0911 1.1040 1.1027 1.0869 1.0882 1.0933 1.0986 0.0843 0.0032 0.0093 0.0098 0.0127 0.0317 0.0449 0.0693 0.0555 0.0410 0.0414 0.1103 0.1304 0.1376 0.2460 0.1481 0.2947 0.2619 0.2765 0.4892 0.5354 0.7146 0.6474 0.6317 0.3577 0.7768 0.4674 0.5561 1.4978 0.9197 0.7142 0.9287 0.8202 0.7049 0.6811 1.1252 0.7828 0.7993 1.5213 1.6343 0.8029 1.0369 1.1059 1.0955 0.9669 0.8496 1.3327 0.9963 1.1840 1.6303 1.0323 1.0839 1.3427 0.9947 1.7053 1.4938 1.3003 3.1033 1.4835 1.2322 1.6574 4.7148 1.6387 1.6152 2.3275 1.4870 1.7055 1.7055 1.4270 1.3646 1.3589 1.5419 2.0361 1.5899 1.4196 1.4340 1.3888 1.4185 1.4634 1.6172 2.8502 1.4958 9.7927 9.8790 4.8358 5.6627 5.6598 5.6584 5.6659 5.5714 5.6964 5.6051 6.0066 6.0365 6.0277 6.0443 6.1005 6.1682 6.1701 6.4212 6.4439 6.4416 6.4901 6.5652 6.6611 1311.7034 0.8372 0.2062 2.1785 6.4198 1.3972 52.9148 2.3797 11.1808 0.4217 2.5013 18.7196 16.9390 38.3010 0.9709 3.8517 0.4218 94.7570 0.0730 24.2176 1.2383 17.2978 9.8929 10.5000 3.9055 32.5338 1.5172 55.6684 0.6814 12.7995 32.9081 6.0682 1.6221 3.6669 1.8042 5.5733 26.4918 0.7837 14.5951 29.0851 0.1102 0.9881 4.3792 11.9683 14.1627 6.4855 2.7366 5.3028 11.4090 13.2602 3.2802 7.7920 14.6141 3.0577 15.5520 14.6721 0.4287 17.4129 15.4804 0.8866 9.4548 22.8020 13.0827 7.3584 16.2208 0.0927 0.7141 2.9768 1.0105 9.5526 6.9219 11.9262 4.2469 4.5873 11.0290 4.1535 18.0773 25.4802 1.8787 3.1459 57.0111 105.7490 6.1653 4.8104 2167.8816 22.5480 9.9068 51.8396 77.4726 34.8712 36.5160 14.6271 144.9295 30.7226 21.9749 144.2017 95.9736 42.2518 25.5357 18.3575 20.6982 12.4201 2.0599 31.7565 26.7120 0.01 0.02 -0.00 0.00 0.01 -0.00 0.02 -0.00 -0.00 0.00 0.01 -0.00 0.02 -0.02 -0.00 0.02 -0.00 -0.01 0.00 0.01 -0.00 0.00 0.01 -0.00 0.04 -0.01 0.02 0.00 0.01 -0.00 -0.02 -0.04 0.03 -0.01 -0.04 0.03 -0.01 -0.05 0.02 0.03 -0.09 -0.00 -0.01 -0.05 0.02 -0.01 -0.03 0.09 -0.01 -0.04 0.03 0.00 -0.03 0.01 -0.00 -0.07 0.04 0.33 0.32 -0.28 0.25 0.67 -0.36 -0.11 0.07 -0.03 -0.01 0.02 -0.01 0.01 0.00 -0.00 -0.00 0.01 -0.01 0.01 0.01 -0.00 0.00 0.01 -0.00 0.00 0.01 -0.00 -0.00 0.01 -0.01 0.00 -0.00 0.00 0.01 0.01 -0.00 0.00 0.01 -0.00 0.00 0.01 0.00 0.03 -0.04 -0.03 0.01 -0.01 0.03 -0.02 -0.00 0.01 -0.01 0.02 -0.03 0.01 -0.11 -0.09 -0.00 -0.07 -0.06 -0.03 -0.05 -0.07 0.02 -0.05 -0.02 -0.04 -0.00 -0.04 -0.04 -0.07 -0.11 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