Gaussian 16 GINC-IRENE3257 ZOUBRITL QHBcycloMe2-TS1 init DZ ES64L-G16RevC.01 15-Apr-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RwB97XD GenECP FOpt # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSymm Opt=(MaxStep=10,ModRedundant) Pop=(Regular,Orbitals=20) 196.95949999999993 0 1 AuxInfo=1/0/N:17,18,20,21,1,22,16,19,2,4,14,15,13,7,6,5/E:(1,2,3,4)(7,8)(11,12)/CRV:9.3,10.3,13.4,15.2/rA:40nCC3HC3NN2NHHHHHB4CCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s2;s5;s4s6;s7;;s1;s1;s1;s4s9;s13;s13;s14;s14;s14;s15;s15;s15;s16s19;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;/rC:1.7637,-.9621,.075;-.5501,-1.8428,.5914;-.2055,-2.8225,.8762;-1.7993,-1.274,.5264;.3176,-.8723,.1937;-.3055,.2505,-.1115;-1.5652,-.0082,.093;-2.8432,.2771,.1259;-3.7304,-.1377,.3437;2.0261,-1.6948,-.6879;2.1336,.019,-.213;2.1915,-1.2518,1.0342;-3.425,-1.4562,.7418;-4.2353,-2.129,-.462;-3.7883,-1.7979,2.2603;-5.6539,-2.5656,-.0333;-4.3755,-1.1811,-1.669;-3.4287,-3.3697,-.9238;-5.2446,-2.282,2.4283;-2.8154,-2.9529,2.6242;-3.5448,-.6638,3.2699;-5.721,-3.2372,1.3359;-6.0728,-3.2259,-.8057;-6.3036,-1.6785,-.0075;-4.8692,-.2429,-1.3887;-3.4035,-.9362,-2.1024;-4.9886,-1.6549,-2.447;-3.9263,-3.8207,-1.7924;-2.4132,-3.0928,-1.219;-3.3628,-4.1407,-.1498;-5.3545,-2.7471,3.4183;-5.9081,-1.405,2.4285;-1.7701,-2.6504,2.5024;-2.9643,-3.2344,3.6745;-2.9737,-3.8496,2.0189;-4.0914,.2485,3.0037;-3.8881,-.9714,4.2659;-2.4827,-.4189,3.3605;-6.7508,-3.5478,1.5454;-5.1205,-4.1555,1.3418; /ccc/products/gaussian-16-C.01/system/default/g16/g16 Output=QHBcycloMe2-TS1.log NProcShared=64 Mem=60GB Chk=QHBcycloMe2-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 QHBcycloMe2-TS1 init DZ Add virtual bond connecting atoms H9 and H8 Dist= 1.90D+00. The following ModRedundant input section has been read: B 7 8 F B 8 9 F B 9 13 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 R41 R42 1 1 1 1 2 2 2 4 4 5 6 7 8 9 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 5 10 11 12 3 4 5 7 13 6 7 8 9 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 22 31 32 33 34 35 36 37 38 39 40 1.4538 1.0898 1.0873 1.0896 1.0768 1.3741 1.3613 1.3583 1.65 1.3199 1.3022 1.3098 1.0034 1.4108 1.5996 1.5983 1.5449 1.5412 1.5502 1.5439 1.5532 1.5378 1.5266 1.0991 1.0998 1.0966 1.092 1.098 1.098 1.0932 1.0945 1.5272 1.0994 1.0997 1.0951 1.0976 1.0935 1.0963 1.0975 1.0937 1.0958 1.0972 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A77 A78 5 5 5 10 10 11 3 3 4 2 2 7 1 1 2 5 4 8 4 4 4 9 9 14 13 13 13 16 16 17 13 13 13 19 19 20 14 14 14 22 22 23 14 14 14 25 25 26 14 14 14 28 28 29 15 15 15 22 22 31 15 15 15 33 33 34 15 15 15 36 36 37 16 16 16 19 19 39 1 1 1 1 1 1 2 2 2 4 4 4 5 5 5 6 7 9 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 10 11 12 11 12 12 4 5 5 7 13 13 2 6 6 7 6 13 9 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 22 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 19 39 40 39 40 40 109.7656 107.7141 109.5773 109.8373 110.0646 109.8457 132.8421 121.4629 105.695 104.1341 147.5443 108.3216 127.8685 120.2187 111.9111 104.5578 113.702 104.8453 94.2017 116.5729 111.814 94.0715 114.7535 120.6624 112.036 112.1382 107.2882 107.9163 109.5296 107.8362 112.6296 103.8376 115.4719 109.404 108.0094 107.1829 114.4289 108.9464 108.7257 110.4425 107.929 106.0152 111.5252 111.5773 109.8922 108.0786 107.3987 108.2164 109.1841 111.1684 112.6086 108.1433 107.3007 108.2689 114.3635 108.9581 108.6106 110.3853 108.1027 106.0771 111.4981 109.2674 112.9236 107.8669 107.6442 107.4388 112.0455 109.8474 111.9173 107.3156 108.5386 106.9433 110.6504 109.7182 110.4239 109.4955 110.4199 106.0249 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 10 10 11 11 12 12 3 3 5 5 3 3 4 4 2 13 2 2 2 7 7 7 1 2 5 8 8 8 4 4 4 9 9 9 15 15 15 4 4 4 9 9 9 14 14 14 13 13 13 17 17 17 18 18 18 13 13 13 16 16 16 18 18 18 13 13 13 16 16 16 17 17 17 13 13 13 20 20 20 21 21 21 13 13 13 19 19 19 21 21 21 13 13 13 19 19 19 20 20 20 14 14 14 23 23 23 24 24 24 15 15 15 31 31 31 32 32 32 1 1 1 1 1 1 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 6 9 9 9 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 5 5 5 5 5 5 4 4 4 4 5 5 5 5 7 7 13 13 13 13 13 13 6 6 7 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 2 6 2 6 2 6 7 13 7 13 1 6 1 6 6 6 9 14 15 9 14 15 7 7 4 4 14 15 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 22 31 32 22 31 32 22 31 32 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 19 39 40 19 39 40 19 39 40 16 39 40 16 39 40 16 39 40 63.713 -115.7647 -176.7279 3.7944 -57.2658 123.2565 -179.9851 0.0457 0.0221 -179.9471 0.4583 179.9719 -179.5478 -0.0343 -0.004 179.9786 179.9501 -83.3686 61.1582 -0.0184 96.6629 -118.8104 179.5868 0.0312 -0.0163 -0.1114 -117.1703 116.2587 165.9705 -72.4988 45.7268 -97.2682 24.2624 142.488 24.7511 146.2818 -95.4926 -167.0965 -48.8428 68.1804 87.1527 -154.5936 -37.5704 -24.209 94.0448 -148.9321 -42.4286 -166.589 78.3005 -166.3545 69.4851 -45.6254 76.5011 -47.6592 -162.7697 -57.54 63.4377 -176.5231 66.3241 -172.6981 -52.6589 -175.4403 -54.4626 65.5766 -176.516 -57.2876 64.4078 61.6592 -179.1125 -57.4171 -55.5355 63.6928 -174.6118 41.0972 165.1444 -79.7275 -73.8357 50.2114 165.3396 169.8138 -66.139 48.9891 58.6981 177.8413 -62.6524 179.1556 -61.7012 57.805 -63.9707 55.1725 174.6787 56.9219 176.1023 -65.2648 -70.1651 49.0153 167.6482 172.0475 -68.7721 49.8608 61.1945 -177.8788 -61.3669 -175.4463 -54.5196 61.9923 -59.9747 60.952 177.4638 -60.2943 178.647 62.2696 176.4246 55.3659 -61.0115 60.8113 -60.2475 -176.6249 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00022 0.00230 0.00233 0.00247 0.00349 0.00423 0.00487 0.00635 0.00688 0.00719 0.01671 0.01841 0.02080 0.02105 0.02917 0.03810 0.04058 0.04092 0.04469 0.04711 0.04775 0.04906 0.04975 0.05193 0.05298 0.05356 0.05370 0.05382 0.05401 0.05437 0.05462 0.05573 0.05684 0.05868 0.06145 0.06326 0.06808 0.07274 0.07615 0.07902 0.08266 0.08596 0.08619 0.09316 0.09535 0.10683 0.12443 0.13883 0.14752 0.14842 0.15836 0.15973 0.15994 0.15996 0.15999 0.16000 0.16001 0.16002 0.16008 0.16020 0.16028 0.16046 0.16139 0.16311 0.16652 0.17613 0.18324 0.19526 0.21262 0.23525 0.23898 0.24925 0.25812 0.26289 0.27281 0.27528 0.28244 0.28443 0.28613 0.28830 0.29788 0.30136 0.33714 0.33745 0.33761 0.33805 0.33909 0.33945 0.33961 0.33970 0.34070 0.34107 0.34149 0.34294 0.34400 0.34457 0.34573 0.34773 0.34833 0.34863 0.35117 0.35187 0.35584 0.36346 0.37079 0.38034 0.47601 0.47962 0.57050 0.60761 0.64614 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 -1.17993424e-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 R41 R42 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 2.74671 2.06151 2.05650 2.06123 2.03732 2.59956 2.57516 2.57112 3.04223 2.50162 2.46491 2.47522 1.89608 2.66601 3.07501 3.07526 2.91486 2.90463 2.91228 2.91485 2.91231 2.90461 2.89385 2.07972 2.07920 2.07173 2.07224 2.07614 2.07616 2.07269 2.06545 2.89384 2.07971 2.07923 2.07267 2.07618 2.06548 2.07174 2.07611 2.07226 2.07215 2.07395 1.91600 1.87860 1.91483 1.91773 1.91849 1.91780 2.31710 2.12146 1.84463 1.81660 2.57310 1.89348 2.23423 2.09335 1.95559 1.82030 1.98765 1.81402 1.66705 2.02466 2.02410 1.78938 1.78873 2.07252 1.90537 1.94025 1.93272 1.89545 1.92038 1.86917 1.90524 1.93312 1.94021 1.92026 1.89546 1.86903 1.99424 1.91503 1.89258 1.91973 1.88415 1.85228 1.94470 1.94530 1.93920 1.87731 1.87826 1.87577 1.92785 1.94020 1.97202 1.87308 1.87106 1.87533 1.99402 1.91511 1.89271 1.91978 1.88411 1.85231 1.94019 1.92775 1.97208 1.87307 1.87548 1.87096 1.94475 1.93920 1.94540 1.87819 1.87731 1.87569 1.95220 1.90849 1.92198 1.90852 1.92209 1.84755 1.07843 -2.05902 -3.11788 0.02785 -1.03159 2.11415 -3.14092 0.00245 0.00022 -3.13958 0.00318 3.14090 -3.13803 -0.00031 -0.00008 3.14050 3.14138 -1.27731 1.27777 0.00161 1.86611 -1.86200 3.13832 0.00025 -0.00010 -0.00178 -2.06489 2.06060 -3.04505 -0.95440 1.12125 -1.25459 0.83606 2.91171 0.70002 2.79067 -1.41687 3.04449 -1.12179 0.95392 1.25458 -2.91170 -0.83599 -0.70039 1.41652 -2.79095 -0.84446 -3.00961 1.25764 -2.96255 1.15548 -0.86044 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0.00000 0.00001 -0.00002 0.00005 0.00006 0.00003 -0.00000 -0.00003 -0.00003 0.00002 -0.00000 -0.00000 0.00001 -0.00002 -0.00002 0.00004 0.00002 0.00003 0.00004 0.00001 0.00003 0.00006 0.00003 0.00004 -0.00006 -0.00007 -0.00009 -0.00008 -0.00008 -0.00010 -0.00010 -0.00010 -0.00012 0.00003 0.00004 0.00006 0.00005 0.00006 0.00008 0.00002 0.00003 0.00005 -0.00004 -0.00002 -0.00001 -0.00003 -0.00002 0.00000 0.00001 0.00002 0.00004 0.00004 0.00005 0.00005 0.00002 0.00003 0.00004 -0.00001 -0.00000 0.00000 0.00007 0.00007 0.00006 0.00009 0.00009 0.00008 0.00008 0.00008 0.00008 -0.00008 -0.00008 -0.00008 -0.00008 -0.00008 -0.00008 -0.00010 -0.00009 -0.00009 2.74672 2.06151 2.05650 2.06123 2.03732 2.59956 2.57516 2.57115 3.04220 2.50161 2.46492 2.47522 1.89608 2.66601 3.07504 3.07530 2.91486 2.90462 2.91227 2.91483 2.91229 2.90462 2.89386 2.07972 2.07920 2.07173 2.07224 2.07614 2.07616 2.07269 2.06544 2.89383 2.07971 2.07922 2.07267 2.07618 2.06548 2.07174 2.07611 2.07226 2.07216 2.07395 1.91602 1.87861 1.91482 1.91773 1.91848 1.91780 2.31710 2.12144 1.84465 1.81661 2.57315 1.89342 2.23423 2.09339 1.95556 1.82036 1.98760 1.81379 1.66718 2.02470 2.02404 1.78936 1.78868 2.07251 1.90538 1.94022 1.93272 1.89546 1.92038 1.86917 1.90525 1.93308 1.94018 1.92028 1.89548 1.86904 1.99423 1.91504 1.89258 1.91975 1.88414 1.85228 1.94467 1.94531 1.93925 1.87730 1.87826 1.87576 1.92786 1.94019 1.97203 1.87308 1.87107 1.87532 1.99400 1.91512 1.89271 1.91980 1.88410 1.85232 1.94017 1.92778 1.97207 1.87308 1.87547 1.87096 1.94473 1.93922 1.94541 1.87819 1.87730 1.87567 1.95217 1.90850 1.92199 1.90853 1.92211 1.84754 1.07878 -2.05861 -3.11752 0.02828 -1.03123 2.11456 -3.14092 0.00268 0.00023 -3.13935 0.00325 3.14091 -3.13797 -0.00030 -0.00010 3.14035 3.14117 -1.27745 1.27755 0.00164 1.86619 -1.86198 3.13826 0.00024 -0.00008 -0.00178 -2.06497 2.06056 -3.04521 -0.95455 1.12108 -1.25460 0.83606 2.91169 0.69995 2.79060 -1.41695 3.04460 -1.12167 0.95401 1.25458 -2.91169 -0.83601 -0.70034 1.41658 -2.79092 -0.84446 -3.00964 1.25762 -2.96252 1.15548 -0.86044 1.27991 -0.88527 -2.90120 -1.02277 1.07447 -3.11711 1.07377 -3.11217 -1.02057 -3.13612 -1.03888 1.05272 -3.07612 -0.99879 1.11128 1.09905 -3.10681 -0.99673 -0.95804 1.11929 -3.05381 0.84519 3.01032 -1.25678 -1.27949 0.88564 2.90173 2.96316 -1.15490 0.86119 0.99688 3.07416 -1.11341 3.10491 -1.10100 0.99462 -1.12130 0.95598 3.05159 1.02256 3.11684 -1.07479 -1.07382 1.02046 3.11200 3.13626 -1.05265 1.03890 1.04843 -3.11806 -1.09493 -3.07210 -0.95541 1.06772 -1.05834 1.05835 3.08148 -1.04882 3.11768 1.09447 3.07175 0.95507 -1.06815 1.05794 -1.05873 -3.08195 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000003 0.001388 0.000190 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.133344e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 1 1 2 2 2 4 4 5 6 7 8 9 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 5 10 11 12 3 4 5 7 13 6 7 8 9 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 22 31 32 33 34 35 36 37 38 39 40 1.4535 1.0909 1.0883 1.0908 1.0781 1.3756 1.3627 1.3606 1.6099 1.3238 1.3044 1.3098 1.0034 1.4108 1.6272 1.6274 1.5425 1.5371 1.5411 1.5425 1.5411 1.5371 1.5314 1.1005 1.1003 1.0963 1.0966 1.0986 1.0987 1.0968 1.093 1.5314 1.1005 1.1003 1.0968 1.0987 1.093 1.0963 1.0986 1.0966 1.0965 1.0975 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0008|-DE/DX = -0.0003|-DE/DX = 0.0014|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A77 A78 5 5 5 10 10 11 3 3 4 2 2 7 1 1 2 5 4 8 4 4 4 9 9 14 13 13 13 16 16 17 13 13 13 19 19 20 14 14 14 22 22 23 14 14 14 25 25 26 14 14 14 28 28 29 15 15 15 22 22 31 15 15 15 33 33 34 15 15 15 36 36 37 16 16 16 19 19 39 1 1 1 1 1 1 2 2 2 4 4 4 5 5 5 6 7 9 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 10 11 12 11 12 12 4 5 5 7 13 13 2 6 6 7 6 13 9 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 22 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 19 39 40 39 40 40 109.7788 107.6359 109.7116 109.8778 109.9212 109.882 132.7602 121.5505 105.6893 104.0836 147.4278 108.4886 128.0121 119.9402 112.0473 104.2957 113.8842 103.9358 95.5149 116.0047 115.9726 102.5237 102.4864 118.7467 109.1698 111.168 110.7366 108.601 110.0296 107.0955 109.1622 110.7593 111.1659 110.0231 108.6021 107.0875 114.2615 109.723 108.4368 109.9927 107.954 106.1281 111.4229 111.4577 111.108 107.5617 107.6161 107.4739 110.4576 111.1655 112.9884 107.3193 107.204 107.4486 114.2488 109.728 108.4444 109.9951 107.9513 106.1293 111.1646 110.4521 112.9918 107.3192 107.4574 107.1983 111.426 111.1077 111.4633 107.6121 107.5617 107.4688 111.8527 109.3486 110.1213 109.3502 110.1278 105.8571 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0003|-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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 10 10 11 11 12 12 3 3 5 5 3 3 4 4 2 13 2 2 2 7 7 7 1 2 5 8 8 8 4 4 4 9 9 9 15 15 15 4 4 4 9 9 9 14 14 14 13 13 13 17 17 17 18 18 18 13 13 13 16 16 16 18 18 18 13 13 13 16 16 16 17 17 17 13 13 13 20 20 20 21 21 21 13 13 13 19 19 19 21 21 21 13 13 13 19 19 19 20 20 20 14 14 14 23 23 23 24 24 24 15 15 15 31 31 31 32 32 1 1 1 1 1 1 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 6 9 9 9 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 5 5 5 5 5 5 4 4 4 4 5 5 5 5 7 7 13 13 13 13 13 13 6 6 7 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 2 6 2 6 2 6 7 13 7 13 1 6 1 6 6 6 9 14 15 9 14 15 7 7 4 4 14 15 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 22 31 32 22 31 32 22 31 32 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 19 39 40 19 39 40 19 39 40 16 39 40 16 39 40 16 39 61.7894 -117.9734 -178.6415 1.5958 -59.1056 121.1317 -179.9616 0.1406 0.0128 -179.8849 0.1823 179.9605 -179.7957 -0.0175 -0.0048 179.9372 179.9879 -73.1845 73.2108 0.0925 106.92 -106.6846 179.8127 0.0143 -0.0056 -0.1018 -118.3094 118.0635 -174.4685 -54.6829 64.243 -71.8829 47.9028 166.8286 40.1079 159.8936 -81.1806 174.4365 -64.2736 54.6557 71.8821 -166.8279 -47.8986 -40.1292 81.1608 -159.9099 -48.3841 -172.4382 72.0576 -169.7416 66.2044 -49.2999 73.333 -50.721 -166.2252 -58.6028 61.5617 -178.599 61.5205 -178.3151 -58.4757 -179.6897 -59.5252 60.3141 -176.2453 -57.2226 63.677 62.9751 -178.0023 -57.1027 -54.8858 64.1368 -174.9636 48.4243 172.4761 -72.0112 -73.3121 50.7398 166.2524 169.7753 -66.1729 49.3397 57.1192 176.1375 -63.7935 177.8999 -63.0818 56.9872 -64.2461 54.7723 174.8412 58.5864 178.5794 -61.5841 -61.5268 58.4661 178.3026 179.6949 -60.3121 59.5244 60.0669 -178.6554 -62.7384 -176.0236 -54.7458 61.1712 -60.6434 60.6343 176.5513 -60.0886 178.6345 62.7129 176.0027 54.7258 -61.1958 60.6212 -60.6556 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 (5D, 7F) 1 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 1 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 7 No pseudopotential on this center. 6 7 No pseudopotential on this center. 7 7 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 5 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 6 No pseudopotential on this center. 17 6 No pseudopotential on this center. 18 6 No pseudopotential on this center. 19 6 No pseudopotential on this center. 20 6 No pseudopotential on this center. 21 6 No pseudopotential on this center. 22 6 No pseudopotential on this center. 23 1 No pseudopotential on this center. 24 1 No pseudopotential on this center. 25 1 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 1 No pseudopotential on this center. 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. 38 1 No pseudopotential on this center. 39 1 No pseudopotential on this center. 40 1 No pseudopotential on this center. 40 40 40 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 0 0 0 196.95949999999993 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0|4D+1|4D-1|4D+2|4D-2|3 H 1S|2S|3PX|3PY|3PZ|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|5 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|6 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|7 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|8 H 1S|2S|3PX|3PY|3PZ|9 H 1S|2S|3PX|3PY|3PZ|10 H 1S|2S|3PX|3PY|3PZ|11 H 1S|2S|3PX|3PY|3PZ|12 H 1S|2S|3PX|3PY|3PZ|13 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|14 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|15 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|16 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|17 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|18 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|19 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|20 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|21 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|22 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|23 H 1S|2S|3PX|3PY|3PZ|24 H 1S|2S|3PX|3PY|3PZ|25 H 1S|2S|3PX|3PY|3PZ|26 H 1S|2S|3PX|3PY|3PZ|27 H 1S|2S|3PX|3PY|3PZ|28 H 1S|2S|3PX|3PY|3PZ|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|38 H 1S|2S|3PX|3PY|3PZ|39 H 1S|2S|3PX|3PY|3PZ|40 H 1S|2S|3PX|3PY|3PZ 1.99622 0.66120 0.59437 0.76609 0.75143 0.57374 0.13973 0.36840 0.34694 0.00769 0.00997 0.00584 0.01406 0.00413 1.99612 0.68144 0.72936 0.71266 0.63149 0.43878 0.19182 0.17535 0.42436 0.00434 0.00740 0.00614 0.01080 0.02009 0.52362 0.27608 0.00237 0.00722 0.00307 1.99700 0.68846 0.81670 0.66984 0.55005 0.51191 0.12158 0.06625 0.34309 0.00437 0.00719 0.00868 0.01851 0.01000 1.99700 0.78726 0.82726 0.79642 0.87947 0.72840 0.32377 0.27527 0.55654 0.00488 0.00821 0.01392 0.01907 0.01882 1.99731 0.84018 0.72230 0.87419 0.73121 0.83114 0.18673 0.34960 0.44301 0.00803 0.01391 0.01030 0.01683 0.02231 1.99732 0.80690 0.82043 0.84233 0.77513 0.83125 0.34411 0.36213 0.53404 0.00553 0.00940 0.00808 0.01870 0.01421 0.39639 0.27854 0.02266 0.00617 0.00252 0.53783 0.61424 0.00471 0.00212 0.00099 0.52563 0.28356 0.00174 0.00357 0.00566 0.52263 0.27668 0.00174 0.00700 0.00237 0.52565 0.28414 0.00272 0.00296 0.00531 1.99732 0.52963 0.51480 0.36638 0.61923 0.29586 0.09920 0.14926 0.15969 0.01731 0.01075 0.00808 0.01719 0.00585 1.99756 0.64009 0.68381 0.67045 0.70510 0.57106 0.23919 0.22583 0.26697 0.00824 0.00622 0.00833 0.00955 0.00723 1.99756 0.64009 0.66957 0.65993 0.72982 0.57103 0.21729 0.20967 0.30491 0.00768 0.00552 0.00817 0.00999 0.00821 1.99693 0.65081 0.69077 0.69732 0.69106 0.57221 0.27298 0.31752 0.26481 0.00829 0.00856 0.00677 0.00697 0.00806 1.99660 0.65171 0.70094 0.70016 0.69382 0.59878 0.34246 0.32757 0.30199 0.00760 0.00712 0.00602 0.00801 0.00403 1.99662 0.65056 0.69973 0.69462 0.70052 0.59780 0.33262 0.29539 0.34933 0.00469 0.00372 0.01109 0.00917 0.00400 1.99693 0.65080 0.69264 0.69428 0.69223 0.57223 0.26047 0.30472 0.29009 0.00978 0.00699 0.00577 0.00815 0.00795 1.99662 0.65056 0.69872 0.69869 0.69746 0.59778 0.32890 0.29822 0.35019 0.00877 0.00174 0.00806 0.00995 0.00415 1.99661 0.65171 0.70168 0.69841 0.69483 0.59879 0.33668 0.31408 0.32126 0.01144 0.00254 0.00493 0.00904 0.00482 1.99686 0.64873 0.70201 0.69835 0.68931 0.57162 0.32024 0.30237 0.25473 0.01088 0.00515 0.00709 0.01053 0.00424 0.53047 0.37415 0.00315 0.00366 0.00438 0.52965 0.36738 0.00295 0.00606 0.00224 0.52642 0.35941 0.00295 0.00613 0.00226 0.52653 0.36452 0.00642 0.00232 0.00260 0.52629 0.36624 0.00348 0.00308 0.00466 0.52564 0.36296 0.00319 0.00291 0.00513 0.52668 0.36779 0.00653 0.00223 0.00258 0.52751 0.35803 0.00247 0.00397 0.00526 0.53046 0.37413 0.00239 0.00286 0.00594 0.52965 0.36738 0.00292 0.00604 0.00229 0.52668 0.36780 0.00666 0.00226 0.00242 0.52564 0.36298 0.00245 0.00236 0.00642 0.52751 0.35800 0.00284 0.00500 0.00386 0.52642 0.35946 0.00309 0.00574 0.00250 0.52629 0.36620 0.00263 0.00243 0.00615 0.52652 0.36450 0.00672 0.00229 0.00231 0.53182 0.35484 0.00659 0.00232 0.00225 0.53002 0.36275 0.00304 0.00622 0.00220 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 C C H C N N N H H H H H B C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.239803 -0.030145 0.187649 0.186381 -0.236301 -0.047046 -0.369561 0.293721 -0.159893 0.179836 0.189591 0.179222 0.209418 -0.039628 -0.039440 -0.193051 -0.346807 -0.349852 -0.193023 -0.349809 -0.346824 -0.222104 0.084194 0.091712 0.102842 0.097616 0.096257 0.100161 0.094192 0.102764 0.084216 0.091715 0.094178 0.100145 0.102788 0.102794 0.096295 0.097641 0.102182 0.095777 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 57 58 59 60 61 62 63 64 65 66 O O O O O V V V V V -0.373570 -0.360820 -0.359299 -0.327510 -0.306724 0.046594 0.111230 0.114977 0.161460 0.177198 1.253112 1.390059 1.362858 1.446901 1.373938 2.023233 1.621565 1.291107 0.979403 0.982043 6.560620621542D+02 6.3543 -0.5119 -0.8627 6.4330 -113.6242 -104.0909 -107.0273 -10.1152 2.8412 1.1419 -5.3767 4.1566 1.2201 -10.1152 2.8412 1.1419 961.9634 517.6799 -228.3508 316.2290 206.5566 -84.6123 312.5124 177.5905 -75.0532 -5.9720 -8394.3184 -2788.3309 -1762.5891 -2116.4018 853.0229 -2000.0346 418.8781 829.7244 425.8179 -1879.8397 -1691.0737 -766.2767 164.0237 279.7946 -669.2533 0 -660.6030357 8.98E-9 2.256E-4 -3.9974602,3.0903186,0.9071416,-7.5204008,2.1123361,0.8489542 C01 [X(C12H24B1N3)] 2.4999905 -0.2013912 -0.3393963 0.000001285 -0.000002549 -0.000002383 -0.000001007 0.000010500 -0.000000462 -0.000000511 0.000000647 -0.000000696 -0.000001021 -0.000025894 0.000001613 0.000012711 0.000005124 -0.000000177 -0.000006302 -0.000018963 0.000003722 -0.000922552 0.000147047 0.000116078 0.000518451 -0.000383410 -0.000032254 -0.000082835 0.001633983 -0.000178800 0.000000603 0.000000545 -0.000000937 0.000000126 -0.000000176 -0.000000443 0.000001103 0.000000252 -0.000000804 0.000487084 -0.001359434 0.000093985 -0.000008112 -0.000003756 -0.000005783 -0.000013649 -0.000004134 0.000004444 0.000004008 0.000001640 -0.000003157 0.000000067 -0.000005272 0.000006491 -0.000003871 -0.000000382 0.000004926 0.000002753 0.000003168 0.000001773 -0.000002370 0.000001233 -0.000000433 0.000003730 -0.000001578 0.000001913 -0.000000603 -0.000001976 0.000003351 -0.000000909 0.000001950 -0.000000827 -0.000000048 -0.000000644 0.000002761 -0.000000397 0.000000071 0.000002094 -0.000001019 0.000000306 -0.000002316 0.000000589 0.000002849 -0.000003026 -0.000000572 -0.000000795 -0.000001373 0.000000583 0.000001314 -0.000000168 0.000002687 0.000000922 -0.000004357 0.000001505 0.000001451 -0.000000087 0.000000984 -0.000001905 -0.000001773 0.000002126 0.000001640 -0.000002544 0.000000930 -0.000001446 -0.000001344 0.000002506 -0.000000431 0.000000179 -0.000000742 -0.000001013 -0.000002475 0.000002469 0.000000941 0.000000220 0.000001216 0.000000143 0.000001948 0.000000096 -0.000002768 0.000000925 -0.000001090 0.000000801 0.000000198 196.95949999999993 AuxInfo=1/0/N:17,18,20,21,1,22,16,19,2,4,14,15,13,7,6,5/E:(1,2,3,4)(7,8)(11,12)/CRV:9.3,10.3,13.4,15.2/rA:40nCC3HC3NN2NHHHHHB4CCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s2;s5;s4s6;s7;;s1;s1;s1;s4s9;s13;s13;s14;s14;s14;s15;s15;s15;s16s19;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;/rC:1.6958,-.5414,-.0872;-.5155,-1.6867,.3686;-.0919,-2.6766,.4224;-1.8002,-1.2122,.4984;.2594,-.5915,.1296;-.4523,.5243,.1018;-1.6761,.1314,.3238;-2.9636,.3068,.4891;-3.7999,-.2171,.6703;1.9544,-1.1122,-.9802;1.9726,.5023,-.2222;2.2133,-.9533,.7801;-3.3515,-1.5516,.763;-4.1424,-2.2754,-.4611;-3.7434,-1.9491,2.2916;-5.6357,-2.4003,-.0957;-4.0217,-1.4605,-1.7588;-3.55,-3.6695,-.7449;-5.2744,-2.1042,2.3978;-3.0499,-3.2602,2.71;-3.2908,-.8632,3.2808;-5.8961,-2.9728,1.3006;-6.1541,-3.0069,-.8537;-6.0902,-1.3994,-.1421;-4.4204,-.4469,-1.6337;-2.9769,-1.3679,-2.0786;-4.5766,-1.9372,-2.5784;-4.0425,-4.1263,-1.6142;-2.4789,-3.6058,-.9725;-3.6663,-4.3614,.0932;-5.5395,-2.5027,3.3888;-5.7305,-1.1047,2.3383;-1.9608,-3.1828,2.606;-3.2625,-3.4877,3.7636;-3.3751,-4.1218,2.1213;-3.7415,.1077,3.0436;-3.5781,-1.1206,4.3095;-2.2018,-.7351,3.2654;-6.9774,-3.0487,1.4663;-5.51,-3.998,1.3663; Gaussian 16 GINC-IRENE3257 ZOUBRITL QHBcycloMe2-TS1 DZ ES64L-G16RevC.01 15-Apr-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RwB97XD GenECP FTS # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSymm Freq Opt=(MaxStep=6,CalcFC,TS,NoEigenTest,NoFreeze) Pop=(Regular,Orbitals=20) Guess=TCheck Geom=Check 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.95949999999993 AuxInfo=1/0/N:17,18,20,21,1,22,16,19,2,4,14,15,13,7,6,5/E:(1,2,3,4)(7,8)(11,12)/CRV:9.3,10.3,13.4,15.2/rA:40nCC3HC3NN2NHHHHHB4CCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s2;s5;s4s6;s7;;s1;s1;s1;s4s9;s13;s13;s14;s14;s14;s15;s15;s15;s16s19;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;/rC:1.6958,-.5414,-.0872;-.5155,-1.6867,.3686;-.0919,-2.6766,.4224;-1.8002,-1.2122,.4984;.2594,-.5915,.1296;-.4523,.5243,.1018;-1.6761,.1314,.3238;-2.9636,.3068,.4891;-3.7999,-.2171,.6703;1.9544,-1.1122,-.9802;1.9726,.5023,-.2222;2.2133,-.9533,.7801;-3.3515,-1.5516,.763;-4.1424,-2.2754,-.4611;-3.7434,-1.9491,2.2916;-5.6357,-2.4003,-.0957;-4.0217,-1.4605,-1.7588;-3.55,-3.6695,-.7449;-5.2744,-2.1042,2.3978;-3.0499,-3.2602,2.71;-3.2908,-.8632,3.2808;-5.8961,-2.9728,1.3006;-6.1541,-3.0069,-.8537;-6.0902,-1.3994,-.1421;-4.4204,-.4469,-1.6337;-2.9769,-1.3679,-2.0786;-4.5766,-1.9372,-2.5784;-4.0425,-4.1263,-1.6142;-2.4789,-3.6058,-.9725;-3.6663,-4.3614,.0932;-5.5395,-2.5027,3.3888;-5.7305,-1.1047,2.3383;-1.9608,-3.1828,2.606;-3.2625,-3.4877,3.7636;-3.3751,-4.1218,2.1213;-3.7415,.1076,3.0436;-3.5781,-1.1206,4.3095;-2.2018,-.7351,3.2654;-6.9774,-3.0487,1.4663;-5.51,-3.998,1.3663; NProcShared=64 Mem=60GB OldChk=QHBcycloMe2-TS1_init_DZ.chk Chk=QHBcycloMe2-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 QHBcycloMe2-TS1 DZ Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "QHBcycloMe2-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 R41 R42 1 1 1 1 2 2 2 4 4 5 6 7 8 9 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 5 10 11 12 3 4 5 7 13 6 7 8 9 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 22 31 32 33 34 35 36 37 38 39 40 1.4535 1.0909 1.0883 1.0908 1.0781 1.3756 1.3627 1.3606 1.6099 1.3238 1.3044 1.3098 1.0034 1.4108 1.6272 1.6274 1.5425 1.5371 1.5411 1.5425 1.5411 1.5371 1.5314 1.1005 1.1003 1.0963 1.0966 1.0986 1.0987 1.0968 1.093 1.5314 1.1005 1.1003 1.0968 1.0987 1.093 1.0963 1.0986 1.0966 1.0965 1.0975 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A77 A78 5 5 5 10 10 11 3 3 4 2 2 7 1 1 2 5 4 8 4 4 4 9 9 14 13 13 13 16 16 17 13 13 13 19 19 20 14 14 14 22 22 23 14 14 14 25 25 26 14 14 14 28 28 29 15 15 15 22 22 31 15 15 15 33 33 34 15 15 15 36 36 37 16 16 16 19 19 39 1 1 1 1 1 1 2 2 2 4 4 4 5 5 5 6 7 9 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 10 11 12 11 12 12 4 5 5 7 13 13 2 6 6 7 6 13 9 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 22 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 19 39 40 39 40 40 109.7788 107.6359 109.7116 109.8778 109.9212 109.882 132.7602 121.5505 105.6893 104.0836 147.4278 108.4886 128.0121 119.9402 112.0473 104.2957 113.8842 103.9358 95.5149 116.0047 115.9726 102.5237 102.4864 118.7467 109.1698 111.168 110.7366 108.601 110.0296 107.0955 109.1622 110.7593 111.1659 110.0231 108.6021 107.0875 114.2615 109.723 108.4368 109.9927 107.954 106.1281 111.4229 111.4577 111.108 107.5617 107.6161 107.4739 110.4576 111.1655 112.9884 107.3193 107.204 107.4486 114.2488 109.728 108.4444 109.9951 107.9513 106.1293 111.1646 110.4521 112.9918 107.3192 107.4574 107.1983 111.426 111.1077 111.4633 107.6121 107.5617 107.4688 111.8527 109.3486 110.1213 109.3502 110.1278 105.8571 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 10 10 11 11 12 12 3 3 5 5 3 3 4 4 2 13 2 2 2 7 7 7 1 2 5 8 8 8 4 4 4 9 9 9 15 15 15 4 4 4 9 9 9 14 14 14 13 13 13 17 17 17 18 18 18 13 13 13 16 16 16 18 18 18 13 13 13 16 16 16 17 17 17 13 13 13 20 20 20 21 21 21 13 13 13 19 19 19 21 21 21 13 13 13 19 19 19 20 20 20 14 14 14 23 23 23 24 24 24 15 15 15 31 31 31 32 32 32 1 1 1 1 1 1 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 6 9 9 9 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 5 5 5 5 5 5 4 4 4 4 5 5 5 5 7 7 13 13 13 13 13 13 6 6 7 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 2 6 2 6 2 6 7 13 7 13 1 6 1 6 6 6 9 14 15 9 14 15 7 7 4 4 14 15 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 22 31 32 22 31 32 22 31 32 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 19 39 40 19 39 40 19 39 40 16 39 40 16 39 40 16 39 40 61.7894 -117.9734 -178.6415 1.5958 -59.1056 121.1317 -179.9616 0.1406 0.0128 -179.8849 0.1823 179.9605 -179.7957 -0.0175 -0.0048 179.9372 179.9879 -73.1845 73.2108 0.0925 106.92 -106.6846 179.8127 0.0143 -0.0056 -0.1018 -118.3094 118.0635 -174.4685 -54.6829 64.243 -71.8829 47.9028 166.8286 40.1079 159.8936 -81.1806 174.4365 -64.2736 54.6557 71.8821 -166.8279 -47.8986 -40.1292 81.1608 -159.9099 -48.3841 -172.4382 72.0576 -169.7416 66.2044 -49.2999 73.333 -50.721 -166.2252 -58.6028 61.5617 -178.599 61.5205 -178.3151 -58.4757 -179.6897 -59.5252 60.3141 -176.2453 -57.2226 63.677 62.9751 -178.0023 -57.1027 -54.8858 64.1368 -174.9636 48.4243 172.4761 -72.0112 -73.3121 50.7398 166.2524 169.7753 -66.1729 49.3397 57.1192 176.1375 -63.7935 177.8999 -63.0818 56.9872 -64.2461 54.7723 174.8412 58.5864 178.5794 -61.5841 -61.5268 58.4661 178.3026 179.6949 -60.3121 59.5244 60.0669 -178.6554 -62.7384 -176.0236 -54.7458 61.1712 -60.6434 60.6343 176.5513 -60.0886 178.6345 62.7129 176.0027 54.7258 -61.1958 60.6212 -60.6556 -176.5772 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. saddle point Step number 2 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.05295 0.00018 0.00190 0.00223 0.00361 0.00384 0.00415 0.00520 0.00600 0.00691 0.00699 0.00973 0.01591 0.01770 0.02148 0.02924 0.03349 0.03659 0.03915 0.03934 0.03992 0.04252 0.04506 0.04534 0.04587 0.04667 0.04695 0.04711 0.04722 0.04779 0.04796 0.04888 0.04974 0.05178 0.05228 0.05445 0.05617 0.06123 0.06148 0.06161 0.06266 0.06268 0.07219 0.07537 0.07668 0.08134 0.08470 0.09483 0.10454 0.10641 0.11865 0.11959 0.12188 0.12370 0.12456 0.12959 0.13333 0.13676 0.14183 0.14210 0.14732 0.14941 0.15128 0.15268 0.15321 0.15742 0.16533 0.16588 0.17894 0.18287 0.18922 0.19892 0.20702 0.21282 0.22117 0.22719 0.24694 0.26938 0.27561 0.27718 0.27740 0.28341 0.28475 0.29974 0.30980 0.31426 0.32447 0.32611 0.33131 0.33215 0.33227 0.33251 0.33377 0.33401 0.33490 0.33813 0.33829 0.33977 0.34074 0.34085 0.34357 0.34408 0.34931 0.35162 0.35351 0.35711 0.36252 0.38290 0.38572 0.41449 0.46529 0.49336 0.56772 0.59994 2.626235032e-09 -4.20589136e-08 Linear search 1 2 0.00006383 0.00000001 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 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 2.74675 2.06151 2.05650 2.06123 2.03732 2.59950 2.57516 2.57112 3.04178 2.50147 2.46499 2.46842 1.89453 2.68725 3.07414 3.07438 2.91484 2.90458 2.91246 2.91482 2.91249 2.90458 2.89387 2.07970 2.07915 2.07165 2.07224 2.07613 2.07613 2.07271 2.06544 2.89385 2.07970 2.07917 2.07268 2.07615 2.06548 2.07166 2.07610 2.07226 2.07215 2.07396 1.91599 1.87859 1.91480 1.91774 1.91851 1.91781 2.31699 2.12150 1.84469 1.81664 2.57180 1.89474 2.23424 2.09345 1.95549 1.82046 1.98749 1.80964 1.66299 2.02539 2.02480 1.78950 1.78879 2.07329 1.90548 1.94069 1.93204 1.89556 1.92043 1.86914 1.90537 1.93239 1.94066 1.92034 1.89559 1.86900 1.99423 1.91499 1.89247 1.91978 1.88417 1.85239 1.94456 1.94534 1.93910 1.87735 1.87846 1.87575 1.92772 1.94025 1.97210 1.87305 1.87107 1.87535 1.99400 1.91507 1.89261 1.91982 1.88413 1.85242 1.94022 1.92764 1.97215 1.87306 1.87551 1.87097 1.94460 1.93908 1.94544 1.87840 1.87736 1.87567 1.95214 1.90850 1.92201 1.90853 1.92214 1.84753 1.07869 -2.05865 -3.11761 0.02823 -1.03132 2.11452 -3.14091 0.00256 0.00023 -3.13949 0.00326 3.14089 -3.13793 -0.00031 -0.00008 3.14044 3.14123 -1.27934 1.27956 0.00156 1.86418 -1.86012 3.13824 0.00025 -0.00010 -0.00167 -2.06434 2.06021 -3.04236 -0.95123 1.12423 -1.25632 0.83482 2.91027 0.69881 2.78994 -1.41779 3.04179 -1.12478 0.95071 1.25633 -2.91023 -0.83475 -0.69918 1.41744 -2.79026 -0.84375 -3.00892 1.25830 -2.96251 1.15551 -0.86046 1.27988 -0.88529 -2.90126 -1.02313 1.07412 -3.11755 1.07389 -3.11204 -1.02053 -3.13591 -1.03866 1.05285 -3.07592 -0.99867 1.11154 1.09953 -3.10640 -0.99619 -0.95768 1.11957 -3.05340 0.84445 3.00957 -1.25748 -1.27948 0.88564 2.90177 2.96312 -1.15494 0.86119 0.99691 3.07409 -1.11352 3.10466 -1.10134 0.99424 -1.12141 0.95577 3.05135 1.02289 3.11726 -1.07446 -1.07399 1.02037 3.11184 3.13599 -1.05283 1.03863 1.04835 -3.11817 -1.09504 -3.07223 -0.95556 1.06756 -1.05831 1.05836 3.08148 -1.04872 3.11781 1.09460 3.07189 0.95524 -1.06797 1.05793 -1.05872 -3.08193 -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 0.00005 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00002 -0.00006 0.00008 -0.00000 -0.00000 0.00000 -0.00001 0.00002 -0.00011 -0.00011 0.00001 0.00001 0.00001 0.00001 0.00002 0.00000 0.00001 -0.00002 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00000 0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00004 0.00003 0.00001 -0.00003 0.00005 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00003 0.00005 0.00007 0.00006 -0.00006 -0.00004 -0.00005 -0.00002 -0.00001 -0.00001 -0.00006 -0.00006 -0.00006 0.00006 0.00005 0.00005 0.00002 0.00001 0.00001 0.00002 0.00002 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00002 0.00002 0.00001 0.00002 0.00002 0.00001 0.00000 -0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 2.74676 2.06150 2.05650 2.06123 2.03732 2.59951 2.57516 2.57111 3.04177 2.50146 2.46499 2.46816 1.89484 2.68798 3.07412 3.07436 2.91484 2.90458 2.91247 2.91482 2.91249 2.90458 2.89387 2.07970 2.07914 2.07165 2.07224 2.07613 2.07613 2.07271 2.06543 2.89385 2.07970 2.07916 2.07268 2.07615 2.06548 2.07165 2.07610 2.07226 2.07215 2.07396 1.91598 1.87859 1.91480 1.91775 1.91851 1.91782 2.31698 2.12150 1.84470 1.81662 2.57174 1.89482 2.23424 2.09345 1.95549 1.82045 1.98751 1.80952 1.66288 2.02541 2.02481 1.78951 1.78880 2.07331 1.90548 1.94070 1.93203 1.89556 1.92043 1.86914 1.90536 1.93238 1.94067 1.92034 1.89559 1.86900 1.99423 1.91499 1.89246 1.91978 1.88418 1.85239 1.94455 1.94534 1.93910 1.87735 1.87847 1.87574 1.92771 1.94025 1.97210 1.87305 1.87107 1.87535 1.99400 1.91507 1.89260 1.91982 1.88413 1.85243 1.94022 1.92763 1.97215 1.87305 1.87551 1.87097 1.94459 1.93907 1.94544 1.87841 1.87736 1.87567 1.95214 1.90850 1.92201 1.90852 1.92214 1.84753 1.07867 -2.05868 -3.11764 0.02820 -1.03135 2.11449 -3.14091 0.00258 0.00023 -3.13947 0.00326 3.14089 -3.13794 -0.00031 -0.00009 3.14043 3.14122 -1.27938 1.27959 0.00156 1.86415 -1.86007 3.13824 0.00025 -0.00010 -0.00169 -2.06434 2.06019 -3.04231 -0.95116 1.12429 -1.25638 0.83477 2.91022 0.69878 2.78993 -1.41780 3.04173 -1.12484 0.95064 1.25639 -2.91018 -0.83470 -0.69916 1.41745 -2.79025 -0.84373 -3.00890 1.25831 -2.96251 1.15551 -0.86046 1.27988 -0.88529 -2.90126 -1.02312 1.07412 -3.11756 1.07391 -3.11203 -1.02052 -3.13589 -1.03864 1.05286 -3.07592 -0.99867 1.11155 1.09954 -3.10640 -0.99618 -0.95767 1.11957 -3.05339 0.84444 3.00956 -1.25749 -1.27948 0.88565 2.90178 2.96312 -1.15494 0.86119 0.99692 3.07410 -1.11351 3.10466 -1.10134 0.99423 -1.12141 0.95577 3.05135 1.02290 3.11727 -1.07446 -1.07399 1.02038 3.11184 3.13598 -1.05283 1.03863 1.04834 -3.11818 -1.09505 -3.07224 -0.95557 1.06755 -1.05831 1.05835 3.08148 -1.04872 3.11782 1.09460 3.07189 0.95524 -1.06797 1.05792 -1.05872 -3.08194 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000053 0.000004 0.000652 0.000064 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.971634e-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 R41 R42 1 1 1 1 2 2 2 4 4 5 6 7 8 9 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 5 10 11 12 3 4 5 7 13 6 7 8 9 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 22 31 32 33 34 35 36 37 38 39 40 1.4535 1.0909 1.0883 1.0908 1.0781 1.3756 1.3627 1.3606 1.6096 1.3237 1.3044 1.3062 1.0025 1.422 1.6268 1.6269 1.5425 1.537 1.5412 1.5425 1.5412 1.537 1.5314 1.1005 1.1002 1.0963 1.0966 1.0986 1.0986 1.0968 1.093 1.5314 1.1005 1.1002 1.0968 1.0987 1.093 1.0963 1.0986 1.0966 1.0965 1.0975 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A77 A78 5 5 5 10 10 11 3 3 4 2 2 7 1 1 2 5 4 8 4 4 4 9 9 14 13 13 13 16 16 17 13 13 13 19 19 20 14 14 14 22 22 23 14 14 14 25 25 26 14 14 14 28 28 29 15 15 15 22 22 31 15 15 15 33 33 34 15 15 15 36 36 37 16 16 16 19 19 39 1 1 1 1 1 1 2 2 2 4 4 4 5 5 5 6 7 9 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 10 11 12 11 12 12 4 5 5 7 13 13 2 6 6 7 6 13 9 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 22 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 19 39 40 39 40 40 109.778 107.6354 109.7102 109.8787 109.9223 109.8826 132.7536 121.5532 105.6931 104.0857 147.3534 108.5608 128.0122 119.946 112.0414 104.3049 113.8749 103.6845 95.282 116.0464 116.0123 102.5306 102.4901 118.7908 109.1759 111.1931 110.698 108.6076 110.0327 107.0938 109.1694 110.7177 111.1914 110.0272 108.6092 107.0857 114.2609 109.7207 108.4305 109.9952 107.9552 106.134 111.4151 111.4596 111.1022 107.5641 107.6277 107.4723 110.45 111.1681 112.993 107.318 107.2044 107.4498 114.2476 109.7254 108.4383 109.9977 107.9525 106.136 111.1664 110.4454 112.9959 107.3183 107.4585 107.1988 111.4172 111.1009 111.4653 107.6246 107.5647 107.4679 111.8496 109.3488 110.1231 109.3504 110.1302 105.8557 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 10 10 11 11 12 12 3 3 5 5 3 3 4 4 2 13 2 2 2 7 7 7 1 2 5 8 8 8 4 4 4 9 9 9 15 15 15 4 4 4 9 9 9 14 14 14 13 13 13 17 17 17 18 18 18 13 13 13 16 16 16 18 18 18 13 13 13 16 16 16 17 17 17 13 13 13 20 20 20 21 21 21 13 13 13 19 19 19 21 21 21 13 13 13 19 19 19 20 20 20 14 14 14 23 23 23 24 24 24 15 15 15 31 31 31 32 32 1 1 1 1 1 1 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 6 9 9 9 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 5 5 5 5 5 5 4 4 4 4 5 5 5 5 7 7 13 13 13 13 13 13 6 6 7 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 2 6 2 6 2 6 7 13 7 13 1 6 1 6 6 6 9 14 15 9 14 15 7 7 4 4 14 15 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 22 31 32 22 31 32 22 31 32 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 19 39 40 19 39 40 19 39 40 16 39 40 16 39 40 16 39 61.8045 -117.9522 -178.6261 1.6172 -59.0904 121.1528 -179.9607 0.1468 0.013 -179.8794 0.187 179.9596 -179.7903 -0.0178 -0.0049 179.9339 179.9791 -73.3006 73.3131 0.0891 106.8095 -106.5768 179.8077 0.0145 -0.0057 -0.0959 -118.2782 118.0416 -174.3146 -54.5012 64.4136 -71.9818 47.8316 166.7463 40.0387 159.852 -81.2332 174.2817 -64.4449 54.4715 71.9825 -166.7441 -47.8277 -40.0601 81.2132 -159.8703 -48.3433 -172.3985 72.095 -169.7392 66.2057 -49.3008 73.332 -50.7232 -166.2297 -58.6209 61.5426 -178.6227 61.5295 -178.3069 -58.4722 -179.6744 -59.5108 60.3239 -176.2372 -57.2195 63.6867 62.9985 -177.9838 -57.0776 -54.871 64.1467 -174.947 48.3834 172.4358 -72.0485 -73.3087 50.7436 166.2594 169.7743 -66.1734 49.3424 57.1186 176.1325 -63.7999 177.884 -63.102 56.9655 -64.2522 54.7618 174.8293 58.6073 178.6056 -61.5623 -61.5352 58.4631 178.2952 179.6788 -60.3229 59.5092 60.0661 -178.6578 -62.7414 -176.0259 -54.7498 61.1667 -60.6368 60.6393 176.5558 -60.0873 178.6376 62.716 176.0063 54.7311 -61.1904 60.6149 -60.6602 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 (5D, 7F) 1 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 1 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 7 No pseudopotential on this center. 6 7 No pseudopotential on this center. 7 7 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 5 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 6 No pseudopotential on this center. 17 6 No pseudopotential on this center. 18 6 No pseudopotential on this center. 19 6 No pseudopotential on this center. 20 6 No pseudopotential on this center. 21 6 No pseudopotential on this center. 22 6 No pseudopotential on this center. 23 1 No pseudopotential on this center. 24 1 No pseudopotential on this center. 25 1 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 1 No pseudopotential on this center. 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. 38 1 No pseudopotential on this center. 39 1 No pseudopotential on this center. 40 1 No pseudopotential on this center. 40 40 40 1.00e+00 60 F 0.000000 2.531641 0.000000 2.831013 1.078104 0.000000 3.607583 1.375630 2.251328 0.000000 1.453497 1.362718 2.134661 2.182479 0.000000 2.405359 2.227950 3.237090 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1S|2S|3PX|3PY|3PZ|12 H 1S|2S|3PX|3PY|3PZ|13 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|14 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|15 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|16 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|17 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|18 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|19 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|20 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|21 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|22 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|23 H 1S|2S|3PX|3PY|3PZ|24 H 1S|2S|3PX|3PY|3PZ|25 H 1S|2S|3PX|3PY|3PZ|26 H 1S|2S|3PX|3PY|3PZ|27 H 1S|2S|3PX|3PY|3PZ|28 H 1S|2S|3PX|3PY|3PZ|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|38 H 1S|2S|3PX|3PY|3PZ|39 H 1S|2S|3PX|3PY|3PZ|40 H 1S|2S|3PX|3PY|3PZ 1.99622 0.66120 0.59437 0.76609 0.75143 0.57374 0.13973 0.36840 0.34694 0.00769 0.00997 0.00584 0.01406 0.00413 1.99612 0.68144 0.72936 0.71266 0.63149 0.43878 0.19182 0.17535 0.42436 0.00434 0.00740 0.00614 0.01080 0.02009 0.52362 0.27608 0.00237 0.00722 0.00307 1.99700 0.68846 0.81670 0.66984 0.55005 0.51191 0.12158 0.06625 0.34309 0.00437 0.00719 0.00868 0.01851 0.01000 1.99700 0.78726 0.82726 0.79643 0.87947 0.72840 0.32377 0.27527 0.55654 0.00488 0.00821 0.01392 0.01907 0.01882 1.99731 0.84018 0.72230 0.87419 0.73121 0.83114 0.18673 0.34960 0.44301 0.00803 0.01391 0.01030 0.01683 0.02231 1.99732 0.80690 0.82043 0.84233 0.77513 0.83125 0.34411 0.36213 0.53404 0.00553 0.00940 0.00808 0.01870 0.01421 0.39639 0.27854 0.02266 0.00617 0.00252 0.53783 0.61424 0.00471 0.00212 0.00099 0.52563 0.28356 0.00174 0.00357 0.00566 0.52263 0.27668 0.00174 0.00700 0.00237 0.52565 0.28414 0.00272 0.00296 0.00531 1.99732 0.52963 0.51480 0.36638 0.61923 0.29587 0.09920 0.14926 0.15969 0.01731 0.01075 0.00808 0.01719 0.00585 1.99756 0.64009 0.68381 0.67045 0.70510 0.57106 0.23919 0.22583 0.26697 0.00824 0.00622 0.00833 0.00955 0.00723 1.99756 0.64009 0.66957 0.65993 0.72982 0.57103 0.21729 0.20967 0.30491 0.00768 0.00552 0.00817 0.00999 0.00821 1.99693 0.65081 0.69077 0.69732 0.69106 0.57221 0.27298 0.31752 0.26481 0.00829 0.00856 0.00677 0.00697 0.00806 1.99660 0.65171 0.70094 0.70016 0.69382 0.59878 0.34246 0.32757 0.30199 0.00760 0.00712 0.00602 0.00801 0.00403 1.99662 0.65056 0.69973 0.69462 0.70052 0.59780 0.33262 0.29539 0.34933 0.00469 0.00372 0.01109 0.00917 0.00400 1.99693 0.65080 0.69264 0.69428 0.69223 0.57223 0.26047 0.30472 0.29009 0.00978 0.00699 0.00577 0.00815 0.00795 1.99662 0.65056 0.69872 0.69869 0.69746 0.59778 0.32890 0.29822 0.35019 0.00877 0.00174 0.00806 0.00995 0.00415 1.99661 0.65171 0.70168 0.69841 0.69483 0.59879 0.33668 0.31408 0.32126 0.01144 0.00254 0.00493 0.00904 0.00482 1.99686 0.64873 0.70201 0.69835 0.68931 0.57162 0.32024 0.30237 0.25473 0.01088 0.00515 0.00709 0.01053 0.00424 0.53047 0.37415 0.00315 0.00366 0.00438 0.52965 0.36738 0.00295 0.00606 0.00224 0.52642 0.35941 0.00295 0.00613 0.00226 0.52653 0.36452 0.00642 0.00232 0.00260 0.52629 0.36624 0.00348 0.00308 0.00466 0.52564 0.36296 0.00319 0.00291 0.00513 0.52668 0.36779 0.00653 0.00223 0.00258 0.52751 0.35803 0.00247 0.00397 0.00526 0.53046 0.37413 0.00239 0.00286 0.00594 0.52965 0.36738 0.00292 0.00604 0.00229 0.52668 0.36780 0.00666 0.00226 0.00242 0.52564 0.36298 0.00245 0.00236 0.00642 0.52751 0.35800 0.00284 0.00500 0.00386 0.52642 0.35946 0.00309 0.00574 0.00250 0.52629 0.36620 0.00263 0.00243 0.00615 0.52652 0.36450 0.00672 0.00229 0.00231 0.53182 0.35484 0.00659 0.00232 0.00225 0.53002 0.36275 0.00304 0.00622 0.00220 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 C C H C N N N H H H H H B C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.239803 -0.030145 0.187649 0.186382 -0.236303 -0.047046 -0.369561 0.293721 -0.159893 0.179836 0.189591 0.179222 0.209417 -0.039628 -0.039439 -0.193051 -0.346807 -0.349852 -0.193024 -0.349809 -0.346824 -0.222104 0.084194 0.091712 0.102842 0.097616 0.096257 0.100161 0.094192 0.102764 0.084216 0.091715 0.094178 0.100145 0.102788 0.102794 0.096295 0.097641 0.102182 0.095777 -0.00000 6.3543 -0.5119 -0.8627 6.4330 -113.6242 -104.0909 -107.0273 -10.1152 2.8412 1.1419 -5.3767 4.1566 1.2201 -10.1152 2.8412 1.1419 961.9635 517.6799 -228.3508 316.2290 206.5566 -84.6123 312.5124 177.5905 -75.0532 -5.9720 -8394.3193 -2788.3311 -1762.5892 -2116.4021 853.0230 -2000.0347 418.8781 829.7244 425.8179 -1879.8398 -1691.0738 -766.2768 164.0237 279.7947 -669.2533 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.3741, EpsInf= 2.2383) Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 117 vectors produced by pass 0 Test12= 1.73D-14 1.00D-09 XBig12= 7.09D-02 8.47D-02. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.73D-14 1.00D-09 XBig12= 1.13D-02 3.14D-02. 117 vectors produced by pass 2 Test12= 1.73D-14 1.00D-09 XBig12= 1.90D-04 3.08D-03. 117 vectors produced by pass 3 Test12= 1.73D-14 1.00D-09 XBig12= 1.35D-06 1.83D-04. 117 vectors produced by pass 4 Test12= 1.73D-14 1.00D-09 XBig12= 7.09D-09 1.03D-05. 117 vectors produced by pass 5 Test12= 1.73D-14 1.00D-09 XBig12= 3.73D-11 7.29D-07. 84 vectors produced by pass 6 Test12= 1.73D-14 1.00D-09 XBig12= 1.55D-13 3.63D-08. 12 vectors produced by pass 7 Test12= 1.73D-14 1.00D-09 XBig12= 6.76D-16 3.24D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 798 with 123 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 191.564 4.182 186.075 -6.916 -5.136 148.824 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 6 6 1 6 7 7 7 1 1 1 1 1 5 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000001480 -0.000002547 -0.000002451 -0.000001330 0.000010295 -0.000000388 -0.000000465 0.000000633 -0.000000702 -0.000001014 -0.000025892 0.000001590 0.000012856 0.000005136 -0.000000218 -0.000006497 -0.000018648 0.000003778 -0.000922418 0.000146902 0.000116053 0.000518384 -0.000383395 -0.000032244 -0.000082825 0.001634014 -0.000178804 0.000000572 0.000000542 -0.000000941 0.000000107 -0.000000153 -0.000000442 0.000001104 0.000000232 -0.000000755 0.000487171 -0.001359474 0.000093954 -0.000008128 -0.000003763 -0.000005757 -0.000013631 -0.000004118 0.000004453 0.000004052 0.000001647 -0.000003181 0.000000091 -0.000005297 0.000006504 -0.000003867 -0.000000342 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2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 14 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 15 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 16 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 17 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 18 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 19 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 20 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 21 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 22 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 23 H 1S 2S 3PX 3PY 3PZ 24 H 1S 2S 3PX 3PY 3PZ 25 H 1S 2S 3PX 3PY 3PZ 26 H 1S 2S 3PX 3PY 3PZ 27 H 1S 2S 3PX 3PY 3PZ 28 H 1S 2S 3PX 3PY 3PZ 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 38 H 1S 2S 3PX 3PY 3PZ 39 H 1S 2S 3PX 3PY 3PZ 40 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|3 H 1S|2S|3PX|3PY|3PZ|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|5 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|6 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|7 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|8 H 1S|2S|3PX|3PY|3PZ|9 H 1S|2S|3PX|3PY|3PZ|10 H 1S|2S|3PX|3PY|3PZ|11 H 1S|2S|3PX|3PY|3PZ|12 H 1S|2S|3PX|3PY|3PZ|13 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|14 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|15 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|16 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|17 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|18 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|19 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|20 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|21 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|22 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|23 H 1S|2S|3PX|3PY|3PZ|24 H 1S|2S|3PX|3PY|3PZ|25 H 1S|2S|3PX|3PY|3PZ|26 H 1S|2S|3PX|3PY|3PZ|27 H 1S|2S|3PX|3PY|3PZ|28 H 1S|2S|3PX|3PY|3PZ|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|38 H 1S|2S|3PX|3PY|3PZ|39 H 1S|2S|3PX|3PY|3PZ|40 H 1S|2S|3PX|3PY|3PZ 1.99622 0.66120 0.59435 0.76610 0.75145 0.57377 0.13971 0.36841 0.34694 0.00769 0.00997 0.00584 0.01406 0.00412 1.99612 0.68143 0.72937 0.71265 0.63153 0.43872 0.19165 0.17538 0.42434 0.00434 0.00740 0.00615 0.01080 0.02009 0.52361 0.27601 0.00237 0.00722 0.00307 1.99700 0.68843 0.81670 0.66999 0.55014 0.51192 0.12109 0.06648 0.34321 0.00437 0.00719 0.00868 0.01852 0.00997 1.99700 0.78728 0.82728 0.79645 0.87942 0.72837 0.32375 0.27529 0.55649 0.00488 0.00821 0.01392 0.01908 0.01882 1.99731 0.84018 0.72224 0.87435 0.73113 0.83108 0.18649 0.34966 0.44292 0.00803 0.01391 0.01030 0.01682 0.02232 1.99732 0.80708 0.82076 0.84224 0.77530 0.83089 0.34325 0.36202 0.53408 0.00554 0.00939 0.00808 0.01872 0.01421 0.39749 0.27867 0.02286 0.00610 0.00253 0.53665 0.61745 0.00468 0.00207 0.00096 0.52562 0.28352 0.00174 0.00357 0.00567 0.52263 0.27663 0.00174 0.00700 0.00237 0.52564 0.28411 0.00273 0.00296 0.00531 1.99732 0.52971 0.51454 0.36274 0.61979 0.29781 0.09908 0.15064 0.15845 0.01727 0.01076 0.00811 0.01709 0.00582 1.99756 0.64011 0.68390 0.67043 0.70523 0.57106 0.23935 0.22573 0.26703 0.00824 0.00623 0.00832 0.00954 0.00723 1.99756 0.64011 0.66966 0.65993 0.72994 0.57103 0.21748 0.20967 0.30486 0.00768 0.00552 0.00815 0.00999 0.00821 1.99693 0.65080 0.69072 0.69742 0.69105 0.57219 0.27293 0.31762 0.26476 0.00829 0.00856 0.00677 0.00698 0.00804 1.99660 0.65171 0.70094 0.70027 0.69374 0.59873 0.34240 0.32764 0.30187 0.00760 0.00712 0.00602 0.00802 0.00402 1.99662 0.65054 0.69975 0.69455 0.70056 0.59789 0.33266 0.29536 0.34944 0.00469 0.00371 0.01108 0.00917 0.00400 1.99693 0.65080 0.69258 0.69437 0.69224 0.57221 0.26040 0.30482 0.29005 0.00978 0.00699 0.00577 0.00817 0.00793 1.99662 0.65054 0.69872 0.69864 0.69748 0.59787 0.32892 0.29818 0.35034 0.00877 0.00174 0.00805 0.00995 0.00415 1.99660 0.65171 0.70168 0.69848 0.69479 0.59874 0.33660 0.31416 0.32115 0.01144 0.00254 0.00493 0.00906 0.00481 1.99686 0.64873 0.70202 0.69835 0.68931 0.57170 0.32028 0.30237 0.25475 0.01088 0.00515 0.00709 0.01054 0.00423 0.53047 0.37413 0.00315 0.00366 0.00438 0.52964 0.36717 0.00295 0.00607 0.00224 0.52638 0.35918 0.00294 0.00613 0.00226 0.52654 0.36459 0.00642 0.00232 0.00260 0.52630 0.36626 0.00348 0.00307 0.00466 0.52562 0.36281 0.00319 0.00291 0.00513 0.52667 0.36772 0.00653 0.00223 0.00258 0.52750 0.35796 0.00247 0.00397 0.00525 0.53047 0.37411 0.00239 0.00286 0.00595 0.52963 0.36717 0.00292 0.00605 0.00229 0.52667 0.36774 0.00666 0.00226 0.00242 0.52562 0.36283 0.00245 0.00236 0.00643 0.52751 0.35793 0.00284 0.00500 0.00386 0.52638 0.35923 0.00309 0.00575 0.00250 0.52630 0.36622 0.00263 0.00243 0.00615 0.52653 0.36457 0.00672 0.00229 0.00232 0.53182 0.35479 0.00659 0.00232 0.00225 0.53002 0.36277 0.00303 0.00622 0.00220 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 C C H C N N N H H H H H B C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.239836 -0.029960 0.187716 0.186305 -0.236228 -0.046736 -0.368875 0.292349 -0.161810 0.179883 0.189637 0.179259 0.210878 -0.039980 -0.039795 -0.193057 -0.346683 -0.350028 -0.193028 -0.349983 -0.346699 -0.222232 0.084204 0.091941 0.103104 0.097536 0.096227 0.100326 0.094259 0.102840 0.084227 0.091943 0.094241 0.100310 0.102864 0.103056 0.096266 0.097561 0.102236 0.095760 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 57 58 59 60 61 62 63 64 65 66 O O O O O V V V V V -0.373509 -0.360480 -0.359414 -0.327568 -0.306896 0.046501 0.111094 0.114950 0.161493 0.177147 1.249904 1.391040 1.362930 1.446211 1.374134 2.023664 1.621434 1.286711 0.979768 0.982186 6.560615677743D+02 6.3719 -0.5295 -0.8629 6.4518 -113.7028 -104.0492 -107.0091 -10.0381 2.8479 1.1259 -5.4491 4.2045 1.2446 -10.0381 2.8479 1.1259 962.2846 517.6219 -228.3147 316.0958 206.2766 -84.6489 312.4586 177.5597 -75.0260 -5.9175 -8394.8425 -2789.1683 -1762.2208 -2115.5750 853.1682 -2000.1297 418.9596 829.5795 425.8566 -1879.4679 -1690.7239 -766.3004 163.8633 279.7203 -669.2468 0 -660.6030551 3.922E-9 7.175E-6 -4.0512638,3.1259303,0.9253335,-7.4630756,2.1173725,0.8370536 C01 [X(C12H24B1N3)] 2.5068791 -0.2083284 -0.3395094 -0.000000266 0.000000410 -0.000000657 0.000000146 0.000000207 -0.000000471 -0.000000033 0.000000239 -0.000000674 -0.000001619 0.000000185 -0.000000209 -0.000000433 0.000000419 -0.000000378 0.000000488 -0.000000269 -0.000000124 0.000005628 0.000000174 -0.000000880 -0.000001924 0.000001738 0.000000723 -0.000021635 0.000049768 -0.000002618 -0.000000395 0.000000578 -0.000000813 -0.000000306 0.000000441 -0.000000591 -0.000000058 0.000000330 -0.000000857 0.000019895 -0.000052459 0.000003677 -0.000001805 0.000000938 -0.000000573 -0.000000512 0.000000042 0.000001102 -0.000000405 -0.000000027 0.000000167 -0.000000549 0.000000368 0.000000041 0.000000274 0.000000111 0.000000487 0.000000142 -0.000000188 0.000000350 0.000000653 -0.000000515 -0.000000442 0.000000527 -0.000000125 0.000000199 0.000000198 -0.000000211 0.000000372 -0.000000239 -0.000000013 0.000000413 0.000000048 -0.000000196 0.000000639 -0.000000464 0.000000370 0.000000594 -0.000000499 0.000000340 0.000000031 -0.000000629 0.000000460 0.000000325 -0.000000390 0.000000499 -0.000000156 -0.000000130 0.000000221 -0.000000453 0.000000039 0.000000176 -0.000000379 0.000000606 -0.000000581 0.000000348 0.000000470 -0.000000577 0.000000537 0.000000501 -0.000000211 -0.000000375 0.000000627 -0.000000394 -0.000000273 0.000000399 -0.000000176 -0.000000315 0.000000301 -0.000000424 0.000000330 0.000000599 -0.000000648 0.000000146 0.000000387 -0.000000353 0.000000039 0.000000167 -0.000000332 0.000000569 0.000000198 -0.000000317 0.000000150 196.95949999999993 AuxInfo=1/0/N:17,18,20,21,1,22,16,19,2,4,14,15,13,7,6,5/E:(1,2,3,4)(7,8)(11,12)/CRV:9.3,10.3,13.4,15.2/rA:40nCC3HC3NN2NHHHHHB4CCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s2;s5;s4s6;s7;;s1;s1;s1;s4s9;s13;s13;s14;s14;s14;s15;s15;s15;s16s19;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;/rC:1.6952,-.5399,-.0873;-.5156,-1.686,.3686;-.0917,-2.6758,.4224;-1.8005,-1.2121,.4984;.2589,-.5906,.1296;-.4533,.5249,.1019;-1.677,.1316,.3239;-2.9606,.3097,.4883;-3.7998,-.208,.6692;1.954,-1.1103,-.9804;1.9717,.504,-.2219;2.213,-.952,.7799;-3.3509,-1.5541,.7632;-4.1423,-2.2763,-.461;-3.7433,-1.95,2.2916;-5.6358,-2.4002,-.0957;-4.0207,-1.4616,-1.7586;-3.5507,-3.6709,-.7446;-5.2744,-2.104,2.3978;-3.0506,-3.2616,2.7101;-3.2898,-.8643,3.2806;-5.8966,-2.9724,1.3006;-6.1544,-3.0064,-.8537;-6.0894,-1.3989,-.1421;-4.4185,-.4477,-1.6335;-2.9758,-1.3699,-2.0784;-4.5759,-1.938,-2.5783;-4.0432,-4.1272,-1.6142;-2.4795,-3.608,-.9718;-3.6679,-4.3628,.0934;-5.5398,-2.5022,3.3888;-5.7297,-1.1042,2.338;-1.9614,-3.185,2.6058;-3.2631,-3.4886,3.7638;-3.3765,-4.1232,2.1218;-3.7397,.1068,3.0431;-3.5773,-1.1214,4.3093;-2.2007,-.7371,3.2653;-6.978,-3.0475,1.4662;-5.5113,-3.9979,1.3665; Gaussian 16 GINC-IRENE3257 ZOUBRITL QHBcycloMe2-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 0 0 0 196.95949999999993 AuxInfo=1/0/N:17,18,20,21,1,22,16,19,2,4,14,15,13,7,6,5/E:(1,2,3,4)(7,8)(11,12)/CRV:9.3,10.3,13.4,15.2/rA:40nCC3HC3NN2NHHHHHB4CCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s2;s5;s4s6;s7;;s1;s1;s1;s4s9;s13;s13;s14;s14;s14;s15;s15;s15;s16s19;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;/rC:1.6952,-.5399,-.0873;-.5156,-1.686,.3686;-.0917,-2.6758,.4224;-1.8005,-1.2121,.4984;.2589,-.5906,.1296;-.4533,.5249,.1019;-1.677,.1316,.3239;-2.9606,.3097,.4883;-3.7998,-.208,.6692;1.954,-1.1103,-.9804;1.9717,.504,-.2219;2.213,-.952,.7799;-3.3509,-1.5541,.7632;-4.1423,-2.2763,-.461;-3.7433,-1.95,2.2916;-5.6358,-2.4002,-.0957;-4.0207,-1.4616,-1.7586;-3.5507,-3.6709,-.7446;-5.2744,-2.104,2.3978;-3.0506,-3.2616,2.7101;-3.2898,-.8643,3.2806;-5.8967,-2.9724,1.3006;-6.1544,-3.0064,-.8537;-6.0894,-1.3989,-.1421;-4.4185,-.4477,-1.6335;-2.9758,-1.3699,-2.0784;-4.5759,-1.938,-2.5783;-4.0432,-4.1272,-1.6142;-2.4795,-3.608,-.9718;-3.6679,-4.3628,.0934;-5.5398,-2.5022,3.3888;-5.7297,-1.1042,2.338;-1.9614,-3.185,2.6058;-3.2631,-3.4886,3.7638;-3.3765,-4.1232,2.1218;-3.7397,.1068,3.0431;-3.5773,-1.1214,4.3093;-2.2007,-.7371,3.2653;-6.978,-3.0475,1.4662;-5.5113,-3.9979,1.3665; QHBcycloMe2-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 R41 R42 1 1 1 1 2 2 2 4 4 5 6 7 8 9 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 5 10 11 12 3 4 5 7 13 6 7 8 9 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 22 31 32 33 34 35 36 37 38 39 40 1.4535 1.0909 1.0883 1.0908 1.0781 1.3756 1.3627 1.3606 1.6096 1.3237 1.3044 1.3062 1.0025 1.422 1.6268 1.6269 1.5425 1.537 1.5412 1.5425 1.5412 1.537 1.5314 1.1005 1.1002 1.0963 1.0966 1.0986 1.0986 1.0968 1.093 1.5314 1.1005 1.1002 1.0968 1.0987 1.093 1.0963 1.0986 1.0966 1.0965 1.0975 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A77 A78 5 5 5 10 10 11 3 3 4 2 2 7 1 1 2 5 4 8 4 4 4 9 9 14 13 13 13 16 16 17 13 13 13 19 19 20 14 14 14 22 22 23 14 14 14 25 25 26 14 14 14 28 28 29 15 15 15 22 22 31 15 15 15 33 33 34 15 15 15 36 36 37 16 16 16 19 19 39 1 1 1 1 1 1 2 2 2 4 4 4 5 5 5 6 7 9 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 10 11 12 11 12 12 4 5 5 7 13 13 2 6 6 7 6 13 9 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 22 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 19 39 40 39 40 40 109.778 107.6354 109.7102 109.8787 109.9223 109.8826 132.7536 121.5532 105.6931 104.0857 147.3534 108.5608 128.0122 119.946 112.0414 104.3049 113.8749 103.6845 95.282 116.0464 116.0123 102.5306 102.4901 118.7908 109.1759 111.1931 110.698 108.6076 110.0327 107.0938 109.1694 110.7177 111.1914 110.0272 108.6092 107.0857 114.2609 109.7207 108.4305 109.9952 107.9552 106.134 111.4151 111.4596 111.1022 107.5641 107.6277 107.4723 110.45 111.1681 112.993 107.318 107.2044 107.4498 114.2476 109.7254 108.4383 109.9977 107.9525 106.136 111.1664 110.4454 112.9959 107.3183 107.4585 107.1988 111.4172 111.1009 111.4653 107.6246 107.5647 107.4679 111.8496 109.3488 110.1231 109.3504 110.1302 105.8557 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 10 10 11 11 12 12 3 3 5 5 3 3 4 4 2 13 2 2 2 7 7 7 1 2 5 8 8 8 4 4 4 9 9 9 15 15 15 4 4 4 9 9 9 14 14 14 13 13 13 17 17 17 18 18 18 13 13 13 16 16 16 18 18 18 13 13 13 16 16 16 17 17 17 13 13 13 20 20 20 21 21 21 13 13 13 19 19 19 21 21 21 13 13 13 19 19 19 20 20 20 14 14 14 23 23 23 24 24 24 15 15 15 31 31 31 32 32 32 1 1 1 1 1 1 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 6 9 9 9 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 5 5 5 5 5 5 4 4 4 4 5 5 5 5 7 7 13 13 13 13 13 13 6 6 7 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 2 6 2 6 2 6 7 13 7 13 1 6 1 6 6 6 9 14 15 9 14 15 7 7 4 4 14 15 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 22 31 32 22 31 32 22 31 32 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 19 39 40 19 39 40 19 39 40 16 39 40 16 39 40 16 39 40 61.8045 -117.9522 -178.6261 1.6172 -59.0904 121.1528 -179.9607 0.1468 0.013 -179.8794 0.187 179.9596 -179.7903 -0.0178 -0.0049 179.9339 179.9791 -73.3006 73.3131 0.0891 106.8095 -106.5768 179.8077 0.0145 -0.0057 -0.0959 -118.2782 118.0416 -174.3146 -54.5012 64.4136 -71.9818 47.8316 166.7463 40.0387 159.852 -81.2332 174.2817 -64.4449 54.4715 71.9825 -166.7441 -47.8277 -40.0601 81.2132 -159.8703 -48.3433 -172.3985 72.095 -169.7392 66.2057 -49.3008 73.332 -50.7232 -166.2297 -58.6209 61.5426 -178.6227 61.5295 -178.3069 -58.4722 -179.6744 -59.5108 60.3239 -176.2372 -57.2195 63.6867 62.9985 -177.9838 -57.0776 -54.871 64.1467 -174.947 48.3834 172.4358 -72.0485 -73.3087 50.7436 166.2594 169.7743 -66.1734 49.3424 57.1186 176.1325 -63.7999 177.884 -63.102 56.9655 -64.2522 54.7618 174.8293 58.6073 178.6056 -61.5623 -61.5352 58.4631 178.2952 179.6788 -60.3229 59.5092 60.0661 -178.6578 -62.7414 -176.0259 -54.7498 61.1667 -60.6368 60.6393 176.5558 -60.0873 178.6376 62.716 176.0063 54.7311 -61.1904 60.6149 -60.6602 -176.5817 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.05265 0.00018 0.00190 0.00223 0.00361 0.00384 0.00418 0.00519 0.00599 0.00692 0.00699 0.00974 0.01592 0.01768 0.02148 0.02907 0.03357 0.03657 0.03915 0.03933 0.03992 0.04259 0.04502 0.04535 0.04588 0.04667 0.04695 0.04711 0.04722 0.04779 0.04797 0.04888 0.04972 0.05182 0.05229 0.05445 0.05618 0.06094 0.06123 0.06152 0.06162 0.06268 0.07221 0.07537 0.07684 0.08136 0.08471 0.09485 0.10456 0.10642 0.11865 0.11958 0.12195 0.12370 0.12455 0.13038 0.13344 0.13676 0.14192 0.14218 0.14749 0.14940 0.15129 0.15271 0.15327 0.15738 0.16545 0.16617 0.17914 0.18313 0.18957 0.19893 0.20706 0.21295 0.22151 0.22738 0.24696 0.26936 0.27562 0.27718 0.27740 0.28345 0.28477 0.29977 0.30981 0.31448 0.32451 0.32615 0.33136 0.33218 0.33231 0.33254 0.33379 0.33402 0.33492 0.33817 0.33834 0.33977 0.34073 0.34087 0.34362 0.34412 0.34931 0.35163 0.35353 0.35710 0.36252 0.38290 0.38572 0.41451 0.46569 0.49382 0.56831 0.60007 R12 R13 R14 A18 A11 1 0.68336 -0.63130 0.18086 -0.16208 -0.11446 A12 A17 D44 D35 A22 Angle between quadratic step and forces= 35.44 degrees. 1 2 0.00006618 0.00000001 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 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 2.74675 2.06151 2.05650 2.06123 2.03732 2.59950 2.57516 2.57112 3.04178 2.50147 2.46499 2.46842 1.89453 2.68725 3.07414 3.07438 2.91484 2.90458 2.91246 2.91482 2.91249 2.90458 2.89387 2.07970 2.07915 2.07165 2.07224 2.07613 2.07613 2.07271 2.06544 2.89385 2.07970 2.07917 2.07268 2.07615 2.06548 2.07166 2.07610 2.07226 2.07215 2.07396 1.91599 1.87859 1.91480 1.91774 1.91851 1.91781 2.31699 2.12150 1.84469 1.81664 2.57180 1.89474 2.23424 2.09345 1.95549 1.82046 1.98749 1.80964 1.66299 2.02539 2.02480 1.78950 1.78879 2.07329 1.90548 1.94069 1.93204 1.89556 1.92043 1.86914 1.90537 1.93239 1.94066 1.92034 1.89559 1.86900 1.99423 1.91499 1.89247 1.91978 1.88417 1.85239 1.94456 1.94534 1.93910 1.87735 1.87846 1.87575 1.92772 1.94025 1.97210 1.87305 1.87107 1.87535 1.99400 1.91507 1.89261 1.91982 1.88413 1.85242 1.94022 1.92764 1.97215 1.87306 1.87551 1.87097 1.94460 1.93908 1.94544 1.87840 1.87736 1.87567 1.95214 1.90850 1.92201 1.90853 1.92214 1.84753 1.07869 -2.05865 -3.11761 0.02823 -1.03132 2.11452 -3.14091 0.00256 0.00023 -3.13949 0.00326 3.14089 -3.13793 -0.00031 -0.00008 3.14044 3.14123 -1.27934 1.27956 0.00156 1.86418 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0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00003 0.00005 0.00007 0.00006 -0.00006 -0.00005 -0.00005 -0.00003 -0.00001 -0.00001 -0.00006 -0.00006 -0.00006 0.00006 0.00006 0.00005 0.00002 0.00002 0.00001 0.00002 0.00002 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00002 0.00002 0.00001 0.00002 0.00002 0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 2.74676 2.06150 2.05650 2.06123 2.03732 2.59951 2.57516 2.57111 3.04177 2.50146 2.46499 2.46815 1.89485 2.68801 3.07412 3.07436 2.91484 2.90458 2.91247 2.91482 2.91249 2.90458 2.89387 2.07970 2.07914 2.07165 2.07224 2.07613 2.07613 2.07271 2.06543 2.89385 2.07970 2.07916 2.07268 2.07615 2.06548 2.07165 2.07610 2.07226 2.07215 2.07396 1.91598 1.87859 1.91480 1.91775 1.91851 1.91782 2.31698 2.12150 1.84470 1.81662 2.57174 1.89482 2.23424 2.09345 1.95549 1.82045 1.98751 1.80952 1.66287 2.02541 2.02481 1.78951 1.78880 2.07331 1.90548 1.94070 1.93203 1.89556 1.92043 1.86914 1.90536 1.93238 1.94067 1.92034 1.89559 1.86900 1.99423 1.91499 1.89246 1.91978 1.88418 1.85239 1.94455 1.94534 1.93910 1.87735 1.87847 1.87574 1.92771 1.94025 1.97210 1.87305 1.87107 1.87535 1.99400 1.91507 1.89260 1.91982 1.88413 1.85243 1.94022 1.92763 1.97215 1.87305 1.87551 1.87097 1.94459 1.93907 1.94544 1.87841 1.87736 1.87567 1.95214 1.90850 1.92201 1.90852 1.92214 1.84753 1.07866 -2.05869 -3.11764 0.02819 -1.03135 2.11448 -3.14091 0.00257 0.00023 -3.13948 0.00326 3.14089 -3.13794 -0.00031 -0.00009 3.14043 3.14122 -1.27938 1.27959 0.00156 1.86415 -1.86007 3.13824 0.00025 -0.00010 -0.00169 -2.06434 2.06018 -3.04231 -0.95116 1.12429 -1.25638 0.83477 2.91022 0.69878 2.78993 -1.41780 3.04173 -1.12484 0.95064 1.25639 -2.91018 -0.83470 -0.69916 1.41745 -2.79025 -0.84373 -3.00890 1.25831 -2.96251 1.15551 -0.86046 1.27988 -0.88529 -2.90126 -1.02313 1.07412 -3.11756 1.07391 -3.11203 -1.02052 -3.13589 -1.03864 1.05286 -3.07592 -0.99867 1.11154 1.09954 -3.10640 -0.99618 -0.95767 1.11957 -3.05339 0.84444 3.00956 -1.25749 -1.27948 0.88565 2.90178 2.96312 -1.15494 0.86119 0.99692 3.07410 -1.11351 3.10466 -1.10134 0.99423 -1.12141 0.95577 3.05135 1.02290 3.11727 -1.07446 -1.07399 1.02038 3.11184 3.13598 -1.05283 1.03863 1.04834 -3.11818 -1.09505 -3.07224 -0.95557 1.06755 -1.05831 1.05835 3.08148 -1.04872 3.11782 1.09460 3.07189 0.95524 -1.06797 1.05792 -1.05873 -3.08194 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000053 0.000004 0.000678 0.000066 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.041327e-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 R41 R42 1 1 1 1 2 2 2 4 4 5 6 7 8 9 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 5 10 11 12 3 4 5 7 13 6 7 8 9 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 22 31 32 33 34 35 36 37 38 39 40 1.4535 1.0909 1.0883 1.0908 1.0781 1.3756 1.3627 1.3606 1.6096 1.3237 1.3044 1.3062 1.0025 1.422 1.6268 1.6269 1.5425 1.537 1.5412 1.5425 1.5412 1.537 1.5314 1.1005 1.1002 1.0963 1.0966 1.0986 1.0986 1.0968 1.093 1.5314 1.1005 1.1002 1.0968 1.0987 1.093 1.0963 1.0986 1.0966 1.0965 1.0975 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A77 A78 5 5 5 10 10 11 3 3 4 2 2 7 1 1 2 5 4 8 4 4 4 9 9 14 13 13 13 16 16 17 13 13 13 19 19 20 14 14 14 22 22 23 14 14 14 25 25 26 14 14 14 28 28 29 15 15 15 22 22 31 15 15 15 33 33 34 15 15 15 36 36 37 16 16 16 19 19 39 1 1 1 1 1 1 2 2 2 4 4 4 5 5 5 6 7 9 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 10 11 12 11 12 12 4 5 5 7 13 13 2 6 6 7 6 13 9 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 22 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 19 39 40 39 40 40 109.778 107.6354 109.7102 109.8787 109.9223 109.8826 132.7536 121.5532 105.6931 104.0857 147.3534 108.5608 128.0122 119.946 112.0414 104.3049 113.8749 103.6845 95.282 116.0464 116.0123 102.5306 102.4901 118.7908 109.1759 111.1931 110.698 108.6076 110.0327 107.0938 109.1694 110.7177 111.1914 110.0272 108.6092 107.0857 114.2609 109.7207 108.4305 109.9952 107.9552 106.134 111.4151 111.4596 111.1022 107.5641 107.6277 107.4723 110.45 111.1681 112.993 107.318 107.2044 107.4498 114.2476 109.7254 108.4383 109.9977 107.9525 106.136 111.1664 110.4454 112.9959 107.3183 107.4585 107.1988 111.4172 111.1009 111.4653 107.6246 107.5647 107.4679 111.8496 109.3488 110.1231 109.3504 110.1302 105.8557 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 10 10 11 11 12 12 3 3 5 5 3 3 4 4 2 13 2 2 2 7 7 7 1 2 5 8 8 8 4 4 4 9 9 9 15 15 15 4 4 4 9 9 9 14 14 14 13 13 13 17 17 17 18 18 18 13 13 13 16 16 16 18 18 18 13 13 13 16 16 16 17 17 17 13 13 13 20 20 20 21 21 21 13 13 13 19 19 19 21 21 21 13 13 13 19 19 19 20 20 20 14 14 14 23 23 23 24 24 24 15 15 15 31 31 31 32 32 1 1 1 1 1 1 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 6 9 9 9 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 5 5 5 5 5 5 4 4 4 4 5 5 5 5 7 7 13 13 13 13 13 13 6 6 7 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 2 6 2 6 2 6 7 13 7 13 1 6 1 6 6 6 9 14 15 9 14 15 7 7 4 4 14 15 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 22 31 32 22 31 32 22 31 32 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 19 39 40 19 39 40 19 39 40 16 39 40 16 39 40 16 39 61.8045 -117.9522 -178.6261 1.6172 -59.0904 121.1528 -179.9607 0.1468 0.013 -179.8794 0.187 179.9596 -179.7903 -0.0178 -0.0049 179.9339 179.9791 -73.3006 73.3131 0.0891 106.8095 -106.5768 179.8077 0.0145 -0.0057 -0.0959 -118.2782 118.0416 -174.3146 -54.5012 64.4136 -71.9818 47.8316 166.7463 40.0387 159.852 -81.2332 174.2817 -64.4449 54.4715 71.9825 -166.7441 -47.8277 -40.0601 81.2132 -159.8703 -48.3433 -172.3985 72.095 -169.7392 66.2057 -49.3008 73.332 -50.7232 -166.2297 -58.6209 61.5426 -178.6227 61.5295 -178.3069 -58.4722 -179.6744 -59.5108 60.3239 -176.2372 -57.2195 63.6867 62.9985 -177.9838 -57.0776 -54.871 64.1467 -174.947 48.3834 172.4358 -72.0485 -73.3087 50.7436 166.2594 169.7743 -66.1734 49.3424 57.1186 176.1325 -63.7999 177.884 -63.102 56.9655 -64.2522 54.7618 174.8293 58.6073 178.6056 -61.5623 -61.5352 58.4631 178.2952 179.6788 -60.3229 59.5092 60.0661 -178.6578 -62.7414 -176.0259 -54.7498 61.1667 -60.6368 60.6393 176.5558 -60.0873 178.6376 62.716 176.0063 54.7311 -61.1904 60.6149 -60.6602 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0.000000 2.531661 0.000000 2.831074 1.078102 0.000000 3.607624 1.375597 2.251240 0.000000 1.453519 1.362717 2.134686 2.182508 0.000000 2.405384 2.227808 3.236972 2.233678 1.323722 0.000000 3.462975 2.157415 3.225571 1.360578 2.075334 1.304417 0.000000 4.767578 3.158336 4.141041 1.913624 3.362161 2.545974 1.306233 0.000000 5.556769 3.613921 4.461013 2.243781 4.112212 3.472452 2.177297 1.002541 0.000000 1.090902 2.872373 2.933213 4.036537 2.091860 3.104947 4.053175 5.322320 6.053255 0.000000 1.088251 3.366266 3.844992 4.206362 2.062873 2.446658 3.708119 4.986966 5.883153 1.783734 0.000000 1.090754 2.855389 2.900161 4.031724 2.090903 3.122466 4.063755 5.333153 6.059608 1.786259 1.783656 0.000000 5.216862 2.865659 3.463652 1.609638 3.789533 3.627080 2.415851 1.924010 1.422034 5.601761 5.791099 5.596413 0.000000 6.101768 3.766877 4.165015 2.745336 4.749837 4.666064 3.534304 2.997509 2.381669 6.228537 6.720762 6.609315 1.626766 0.000000 6.101230 3.766362 4.165915 2.744932 4.747596 4.663025 3.531871 2.995148 2.381101 6.623504 6.708288 6.225636 1.626892 2.800427 0.000000 7.563354 5.190507 5.575034 4.058784 6.170285 5.954243 4.717768 3.852442 2.959978 7.749296 8.143972 8.029110 2.583406 1.542468 3.079499 0.000000 6.026224 4.106251 4.654972 3.175809 4.758083 4.487110 3.516799 3.051225 2.741277 6.035481 6.491138 6.750027 2.610882 1.537038 4.089002 2.500938 0.000000 6.144498 3.793477 3.783737 3.263987 4.976495 5.283455 4.371591 4.208736 3.748625 6.075703 6.942625 6.552579 2.606526 1.541208 3.495286 2.526505 2.475969 0.000000 7.562886 5.190167 5.575746 4.058454 6.168626 5.951873 4.715884 3.850451 2.959225 8.040486 8.134509 7.746294 2.583396 3.079558 1.542455 2.536866 4.388621 3.911579 0.000000 6.144543 3.793536 3.785685 3.264158 4.974505 5.280709 4.369670 4.207008 3.748417 6.579804 6.928168 6.063416 2.606952 3.495463 1.541221 3.911211 4.914339 3.514572 2.526420 0.000000 6.024840 4.105024 4.656052 3.174910 4.753636 4.481060 3.512129 3.046957 2.740462 6.761289 6.467119 6.045011 2.610960 4.089009 1.537037 4.388840 5.126892 4.913978 2.500951 2.475849 0.000000 8.091964 5.610593 5.878486 4.529969 6.703348 6.580103 5.328557 4.478013 3.526620 8.384726 8.735822 8.373723 2.963281 2.581749 2.581535 1.531370 3.893650 3.189701 1.531358 3.189114 3.893588 0.000000 8.263679 5.918918 6.204393 4.899433 6.923434 6.773934 5.592921 4.795679 3.961659 8.328169 8.874502 8.769424 3.547287 2.176234 4.101567 1.100532 2.785323 2.689395 3.487292 4.732847 5.466960 2.169983 0.000000 7.832135 5.604528 6.158095 4.340545 6.405365 5.960432 4.693503 3.620328 2.705387 8.092202 8.283130 8.365410 2.888456 2.159354 3.425086 1.100237 2.626117 3.459771 2.759109 4.565030 4.454109 2.143459 1.759160 0.000000 6.306945 4.557888 5.283240 3.461675 5.000719 4.436270 3.417982 2.683485 2.396379 6.440136 6.613171 7.074983 2.847409 2.189695 4.256626 2.767410 1.096271 3.454303 4.441464 5.353095 5.059220 4.143364 3.188775 2.433263 0.000000 5.145134 3.484290 4.034557 2.836547 3.993257 3.834982 3.116448 3.067442 3.094873 5.057328 5.606839 5.938688 2.872129 2.190487 4.474638 3.473878 1.096582 2.721040 5.085099 5.149129 5.391964 4.745178 3.779073 3.666678 1.769139 0.000000 6.891118 5.023317 5.445831 4.206623 5.702964 5.499557 4.594466 4.131001 3.760482 6.773400 7.374823 7.637982 3.579557 2.187566 4.940556 2.738615 1.098642 2.723355 5.027551 5.660864 6.093719 4.226094 2.570437 2.918199 1.771521 1.770013 0.000000 6.937576 4.725954 4.676403 4.241497 5.835812 6.121628 5.243275 5.027795 4.542353 6.743164 7.717907 7.413061 3.570975 2.183010 4.481673 2.797236 2.669648 1.098641 4.658830 4.520371 5.930696 3.642084 2.508300 3.714484 3.698637 2.992901 2.450727 0.000000 5.255842 3.057348 2.917938 2.891801 4.220979 4.726405 4.038178 4.208521 3.999455 5.088676 6.106076 5.669395 2.826284 2.190710 3.872458 3.491170 2.757111 1.096829 4.628942 3.741957 5.125174 4.152673 3.725700 4.312763 3.766298 2.545556 3.124875 1.768461 0.000000 6.588681 4.144635 3.967824 3.684869 5.445279 5.850095 4.921004 4.742269 4.196585 6.583165 7.455931 6.833019 2.904843 2.210415 3.264961 2.785696 3.460008 1.092981 3.604629 2.905366 4.747787 2.891047 2.986558 3.834580 4.344360 3.762042 3.720484 1.764077 1.765395 0.000000 8.263131 5.918610 6.205729 4.899117 6.921080 6.770488 5.590295 4.792970 3.960692 8.785491 8.859872 8.325570 3.547388 4.101795 2.176279 3.487300 5.466854 4.733592 1.100527 2.689509 2.785128 2.170001 4.316376 3.739916 5.540878 6.143793 6.070680 5.468990 5.440832 4.222050 0.000000 7.831346 5.603887 6.158440 4.339886 6.403427 5.957711 4.691245 3.617833 2.704169 8.369693 8.273527 8.095482 2.888094 3.424626 2.159451 2.758890 4.453183 4.564911 1.100248 3.459841 2.626586 2.143421 3.739835 2.523408 4.233531 5.211444 5.118225 5.253828 5.271393 4.461875 1.759188 0.000000 5.255492 3.056524 2.919291 2.891269 4.218093 4.723050 4.035784 4.206589 3.999028 5.700527 6.088841 5.074049 2.825928 3.871326 2.190691 4.627620 5.124393 3.739911 3.491053 1.096816 2.757839 4.151492 5.438909 5.270860 5.612629 5.124971 5.938480 4.798950 3.639581 3.257600 3.726118 4.312926 0.000000 6.936162 4.724954 4.677934 4.240825 5.831818 6.116570 5.239662 5.024729 4.541646 7.441913 7.696073 6.732419 3.571245 4.482354 2.182970 4.659400 5.931296 4.521220 2.797929 1.098651 2.668544 3.642746 5.469387 5.254671 6.301791 6.221146 6.659581 5.471667 4.801472 3.794806 2.509368 3.715159 1.768462 0.000000 6.591083 4.147058 3.971485 3.686948 5.446488 5.850612 4.921733 4.742580 4.197311 6.864088 7.450313 6.565038 2.906310 3.266195 2.210481 3.604173 4.749406 2.907036 2.784787 1.093005 3.459881 2.889600 4.221097 4.461717 5.356934 5.038105 5.320176 3.794977 3.261938 2.063231 2.985379 3.833864 1.765502 1.764039 0.000000 6.305235 4.556491 5.283800 3.460581 4.996329 4.430099 3.413090 2.678660 2.395378 7.077333 6.590779 6.455814 2.847379 4.256684 2.189723 4.442030 5.059139 5.352814 2.767512 3.454234 1.096274 4.143626 5.541471 4.234845 4.757949 5.384557 6.039827 6.301466 5.613071 5.355687 3.188534 2.433811 3.766868 3.697744 4.344329 0.000000 6.889704 5.022162 5.447369 4.205808 5.698088 5.492912 4.589621 4.126607 3.759524 7.653591 7.346128 6.783309 3.579625 4.940527 2.187536 5.027598 6.093639 5.660619 2.738538 2.723167 1.098627 4.225861 6.070600 5.118927 6.039713 6.420789 7.007351 6.658822 5.939580 5.318818 2.570110 2.918724 3.125967 2.449506 3.719752 1.771477 0.000000 5.143627 3.482910 4.035885 2.835760 3.987908 3.827907 3.111333 3.063457 3.094538 5.952075 5.577618 5.069927 2.872428 4.474771 2.190564 5.085395 5.392276 5.148617 3.473932 2.720961 1.096591 4.745116 6.143911 5.212526 5.385136 5.436521 6.421089 6.220643 5.125648 5.035841 3.778929 3.667142 2.546454 2.991311 3.762401 1.769155 1.769959 0.000000 9.161128 6.694817 6.974867 5.577801 7.758571 7.562720 6.285805 5.326052 4.335739 9.461497 9.775496 9.451782 3.984981 3.514260 3.514117 2.158743 4.654054 4.125865 2.158754 4.125252 4.654126 1.096533 2.462168 2.468616 4.787238 5.603208 4.833092 4.389498 5.147293 3.817292 2.462103 2.468735 5.146231 4.390231 3.815443 4.787696 4.832970 5.603260 0.000000 8.124336 5.594373 5.657825 4.720593 6.814282 6.902005 5.730674 5.082593 4.216422 8.341277 8.876103 8.323810 3.317094 2.859637 2.859285 2.169333 4.291959 2.899549 2.169413 2.898699 4.291632 1.097491 2.515152 3.060180 4.774659 5.020146 4.547427 3.325096 3.848539 2.269830 2.515436 3.060228 3.846855 3.325807 2.267912 4.774664 4.546951 5.019736 1.750562 0.000000 0.8644857 0.3620740 0.3111009 1 -660.603055074 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111111111111111111111 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 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.73D-14 1.00D-09 XBig12= 7.32D+01 3.00D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.73D-14 1.00D-09 XBig12= 9.61D+00 7.28D-01. 120 vectors produced by pass 2 Test12= 1.73D-14 1.00D-09 XBig12= 1.34D-01 4.51D-02. 120 vectors produced by pass 3 Test12= 1.73D-14 1.00D-09 XBig12= 1.07D-03 4.20D-03. 120 vectors produced by pass 4 Test12= 1.73D-14 1.00D-09 XBig12= 6.11D-06 2.51D-04. 120 vectors produced by pass 5 Test12= 1.73D-14 1.00D-09 XBig12= 2.44D-08 1.48D-05. 83 vectors produced by pass 6 Test12= 1.73D-14 1.00D-09 XBig12= 1.04D-10 1.14D-06. 13 vectors produced by pass 7 Test12= 1.73D-14 1.00D-09 XBig12= 4.12D-13 7.30D-08. 3 vectors produced by pass 8 Test12= 1.73D-14 1.00D-09 XBig12= 1.60D-15 3.80D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 819 with 123 vectors. Isotropic polarizability for W= 0.000000 178.68 Bohr**3. 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0 4D+1 4D-1 4D+2 4D-2 8 H 1S 2S 3PX 3PY 3PZ 9 H 1S 2S 3PX 3PY 3PZ 10 H 1S 2S 3PX 3PY 3PZ 11 H 1S 2S 3PX 3PY 3PZ 12 H 1S 2S 3PX 3PY 3PZ 13 B 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 14 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 15 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 16 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 17 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 18 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 19 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 20 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 21 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 22 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 23 H 1S 2S 3PX 3PY 3PZ 24 H 1S 2S 3PX 3PY 3PZ 25 H 1S 2S 3PX 3PY 3PZ 26 H 1S 2S 3PX 3PY 3PZ 27 H 1S 2S 3PX 3PY 3PZ 28 H 1S 2S 3PX 3PY 3PZ 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 38 H 1S 2S 3PX 3PY 3PZ 39 H 1S 2S 3PX 3PY 3PZ 40 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|3 H 1S|2S|3PX|3PY|3PZ|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|5 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|6 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|7 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|8 H 1S|2S|3PX|3PY|3PZ|9 H 1S|2S|3PX|3PY|3PZ|10 H 1S|2S|3PX|3PY|3PZ|11 H 1S|2S|3PX|3PY|3PZ|12 H 1S|2S|3PX|3PY|3PZ|13 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|14 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|15 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|16 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|17 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|18 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|19 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|20 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|21 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|22 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|23 H 1S|2S|3PX|3PY|3PZ|24 H 1S|2S|3PX|3PY|3PZ|25 H 1S|2S|3PX|3PY|3PZ|26 H 1S|2S|3PX|3PY|3PZ|27 H 1S|2S|3PX|3PY|3PZ|28 H 1S|2S|3PX|3PY|3PZ|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|38 H 1S|2S|3PX|3PY|3PZ|39 H 1S|2S|3PX|3PY|3PZ|40 H 1S|2S|3PX|3PY|3PZ 1.99622 0.66120 0.59435 0.76610 0.75145 0.57377 0.13971 0.36841 0.34694 0.00769 0.00997 0.00584 0.01406 0.00412 1.99612 0.68143 0.72937 0.71265 0.63153 0.43872 0.19165 0.17538 0.42434 0.00434 0.00740 0.00615 0.01080 0.02009 0.52361 0.27601 0.00237 0.00722 0.00307 1.99700 0.68843 0.81670 0.66999 0.55014 0.51192 0.12109 0.06648 0.34321 0.00437 0.00719 0.00868 0.01852 0.00997 1.99700 0.78728 0.82728 0.79645 0.87942 0.72837 0.32375 0.27529 0.55649 0.00488 0.00821 0.01392 0.01908 0.01882 1.99731 0.84018 0.72224 0.87435 0.73113 0.83108 0.18649 0.34966 0.44292 0.00803 0.01391 0.01030 0.01682 0.02232 1.99732 0.80708 0.82076 0.84224 0.77530 0.83089 0.34325 0.36202 0.53408 0.00554 0.00939 0.00808 0.01872 0.01421 0.39749 0.27867 0.02286 0.00610 0.00253 0.53665 0.61745 0.00468 0.00207 0.00096 0.52562 0.28352 0.00174 0.00357 0.00567 0.52263 0.27663 0.00174 0.00700 0.00237 0.52564 0.28411 0.00273 0.00296 0.00531 1.99732 0.52971 0.51454 0.36274 0.61979 0.29781 0.09908 0.15064 0.15845 0.01727 0.01076 0.00811 0.01709 0.00582 1.99756 0.64011 0.68390 0.67043 0.70523 0.57106 0.23935 0.22573 0.26703 0.00824 0.00623 0.00832 0.00954 0.00723 1.99756 0.64011 0.66966 0.65993 0.72994 0.57103 0.21748 0.20967 0.30486 0.00768 0.00552 0.00815 0.00999 0.00821 1.99693 0.65080 0.69072 0.69742 0.69105 0.57219 0.27293 0.31762 0.26476 0.00829 0.00856 0.00677 0.00698 0.00804 1.99660 0.65171 0.70094 0.70027 0.69374 0.59873 0.34240 0.32764 0.30187 0.00760 0.00712 0.00602 0.00802 0.00402 1.99662 0.65054 0.69975 0.69455 0.70056 0.59789 0.33266 0.29536 0.34944 0.00469 0.00371 0.01108 0.00917 0.00400 1.99693 0.65080 0.69258 0.69437 0.69224 0.57221 0.26040 0.30482 0.29005 0.00978 0.00699 0.00577 0.00817 0.00793 1.99662 0.65054 0.69872 0.69864 0.69748 0.59787 0.32892 0.29818 0.35034 0.00877 0.00174 0.00805 0.00995 0.00415 1.99660 0.65171 0.70168 0.69848 0.69479 0.59874 0.33660 0.31416 0.32115 0.01144 0.00254 0.00493 0.00906 0.00481 1.99686 0.64873 0.70202 0.69835 0.68931 0.57170 0.32028 0.30237 0.25475 0.01088 0.00515 0.00709 0.01054 0.00423 0.53047 0.37413 0.00315 0.00366 0.00438 0.52964 0.36717 0.00295 0.00607 0.00224 0.52638 0.35918 0.00294 0.00613 0.00226 0.52654 0.36459 0.00642 0.00232 0.00260 0.52630 0.36626 0.00348 0.00307 0.00466 0.52562 0.36281 0.00319 0.00291 0.00513 0.52667 0.36772 0.00653 0.00223 0.00258 0.52750 0.35796 0.00247 0.00397 0.00525 0.53047 0.37411 0.00239 0.00286 0.00595 0.52963 0.36717 0.00292 0.00605 0.00229 0.52667 0.36774 0.00666 0.00226 0.00242 0.52562 0.36283 0.00245 0.00236 0.00643 0.52751 0.35793 0.00284 0.00500 0.00386 0.52638 0.35923 0.00309 0.00575 0.00250 0.52630 0.36622 0.00263 0.00243 0.00615 0.52653 0.36457 0.00672 0.00229 0.00232 0.53182 0.35479 0.00659 0.00232 0.00225 0.53002 0.36277 0.00303 0.00622 0.00220 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 C C H C N N N H H H H H B C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.239836 -0.029960 0.187716 0.186305 -0.236228 -0.046736 -0.368875 0.292349 -0.161809 0.179883 0.189637 0.179259 0.210878 -0.039980 -0.039795 -0.193057 -0.346683 -0.350028 -0.193028 -0.349983 -0.346699 -0.222232 0.084204 0.091941 0.103104 0.097536 0.096227 0.100326 0.094259 0.102840 0.084227 0.091943 0.094241 0.100310 0.102864 0.103056 0.096266 0.097561 0.102236 0.095760 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 4 5 6 7 13 14 15 16 17 18 19 20 21 22 C C C N N N B C C C C C C C C C 0.308944 0.157756 0.186305 -0.236228 -0.046736 -0.076525 0.049069 -0.039980 -0.039795 -0.016912 -0.049816 -0.052602 -0.016858 -0.052568 -0.049816 -0.024236 0.00000 210.054 16.416 168.519 -9.842 -3.853 157.480 191.578 4.155 186.129 -6.915 -5.142 148.812 -1322.5457 -7.3305 -0.0008 -0.0004 0.0004 5.8696 9.6633 45.9377 51.0548 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -1322.5457 45.8964 51.0143 57.4737 95.7965 136.6741 161.7529 189.2748 191.8770 202.2823 243.5686 262.2536 263.2865 278.2443 280.3741 306.6835 312.8287 323.4238 337.3757 370.4201 397.9535 417.9509 434.8381 459.8287 485.4089 525.7202 562.8710 669.2712 699.6909 728.4568 747.8926 751.5665 790.4295 828.0865 835.3434 885.9342 890.3611 930.9186 938.5275 961.0138 963.0113 973.3288 999.1262 1005.1636 1018.8971 1037.9850 1052.4933 1080.5961 1085.3369 1087.2443 1088.2514 1101.2185 1138.6372 1158.5566 1180.1654 1182.7026 1217.1451 1225.4669 1232.2661 1236.1076 1260.6305 1264.8256 1317.8926 1329.8038 1334.7502 1350.5558 1378.4839 1390.0410 1399.3720 1406.7975 1409.6906 1414.4193 1429.0023 1435.8406 1461.3265 1485.2652 1491.6259 1495.4442 1495.8935 1496.6234 1504.5711 1505.3921 1511.1139 1515.1029 1515.2994 1520.8013 1524.6200 1526.7946 1532.4553 1605.3948 1757.1181 1874.1097 3014.4742 3015.8792 3027.7635 3029.0876 3033.5767 3036.6530 3051.3444 3057.4705 3067.3332 3098.9972 3099.1302 3099.6679 3100.5760 3102.3170 3103.6795 3119.6393 3120.0935 3143.5216 3159.8062 3189.6124 3220.8353 3323.5537 1.1038 2.0035 1.3908 2.9482 5.0016 2.4448 2.9518 2.6709 1.2467 3.9218 1.4710 1.5459 1.4727 1.2372 2.1431 2.1330 2.3637 1.6195 3.9632 2.3239 2.4734 2.2948 2.5502 2.9400 2.5578 2.5829 2.1297 4.6511 4.1346 6.7893 1.5491 4.0434 2.5799 1.3118 1.6875 2.3811 1.5353 3.1960 2.0299 1.4524 1.5289 1.9060 1.6413 1.7813 1.4456 1.4851 1.8859 2.1714 2.7657 2.5889 1.7391 1.5504 1.5843 1.3254 1.7095 1.6287 2.6635 2.2252 2.3272 1.0876 1.5914 2.7032 2.1134 2.1307 2.3367 3.8544 1.4037 1.5799 1.4871 1.2373 4.4667 1.2602 1.2214 1.2380 1.4635 2.3875 1.0778 1.0624 1.0500 1.0380 1.0545 1.0648 1.0524 1.0538 1.0840 1.0564 1.2757 1.0680 1.0586 5.1259 1.1050 1.0714 1.0596 1.0598 1.0378 1.0379 1.0412 1.0429 1.0809 1.1033 1.0818 1.0460 1.0892 1.0994 1.0996 1.0986 1.0980 1.1019 1.1018 1.0986 1.0942 1.1072 1.1057 1.1006 1.1375 0.0025 0.0021 0.0057 0.0270 0.0269 0.0455 0.0564 0.0270 0.0945 0.0514 0.0626 0.0601 0.0564 0.0993 0.1182 0.1363 0.0998 0.2658 0.1879 0.2308 0.2362 0.2841 0.3663 0.3551 0.4206 0.3975 1.2275 1.1926 2.1227 0.5105 1.3457 0.9497 0.5300 0.6938 1.1011 0.7171 1.6318 1.0534 0.7903 0.8354 1.0639 0.9654 1.0604 0.8842 0.9427 1.2308 1.4939 1.9195 1.8031 1.2135 1.1077 1.2102 1.0482 1.4028 1.3423 2.3248 1.9689 2.0820 0.9791 1.4901 2.5480 2.1627 2.2199 2.4527 4.1422 1.5716 1.7986 1.7157 1.4428 5.2298 1.4855 1.4695 1.5038 1.8413 3.1032 1.4130 1.3999 1.3843 1.3699 1.4065 1.4217 1.4158 1.4253 1.4665 1.4396 1.7471 1.4668 1.4648 7.7837 2.0101 2.2171 5.6729 5.6793 5.6052 5.6106 5.6456 5.6660 5.9296 6.0767 5.9968 5.9189 6.1634 6.2236 6.2282 6.2296 6.2319 6.3184 6.3197 6.3960 6.4365 6.6370 6.7581 7.1626 3846.8243 1.4983 0.3716 0.5273 4.9744 0.0012 1.4838 1.0169 0.0092 0.0423 0.7709 0.2719 0.2631 0.0716 1.2184 0.0010 1.1726 0.1078 0.1134 0.5741 0.0699 1.7333 0.0745 0.0596 0.0179 1.0198 0.6952 3.3332 0.7052 0.4263 4.7162 42.0782 30.7290 13.7885 20.1328 6.2572 1.6881 89.4493 0.0910 0.5049 1.6620 10.3187 8.8697 33.3971 5.8069 12.9560 20.3241 19.3883 10.0311 19.0305 0.0707 0.6627 68.5023 0.3495 0.0612 57.7965 29.3472 0.7338 6.1663 24.4174 5.7112 14.1852 6.1298 4.1399 14.8488 54.0356 1.9045 1.4539 0.5639 0.3196 11.4724 9.5653 9.6767 3.0869 7.9016 17.6886 0.6750 0.7275 0.2136 15.8886 1.3977 0.8731 12.7250 7.2309 6.2096 7.7448 5.5528 4.0953 9.0832 6.2215 481.1051 127.7092 54.8488 62.8634 62.9526 46.5379 115.8626 33.0012 10.8611 30.6732 128.5078 60.0512 20.6249 6.9035 28.2279 59.9526 144.6062 9.2031 90.6687 43.9169 48.9704 5.7250 0.4269 2.1207 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 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AuxInfo=1/0/N:17,18,20,21,1,22,16,19,2,4,14,15,13,7,6,5/E:(1,2,3,4)(7,8)(11,12)/CRV:9.3,10.3,13.4,15.2/rA:40nCC3HC3NN2NHHHHHB4CCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s2;s5;s4s6;s7;;s1;s1;s1;s4s9;s13;s13;s14;s14;s14;s15;s15;s15;s16s19;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;/rC:1.6952,-.5399,-.0873;-.5156,-1.686,.3686;-.0917,-2.6758,.4224;-1.8005,-1.2121,.4984;.2589,-.5906,.1296;-.4533,.5249,.1019;-1.677,.1316,.3239;-2.9606,.3097,.4883;-3.7998,-.208,.6692;1.954,-1.1103,-.9804;1.9717,.504,-.2219;2.213,-.952,.7799;-3.3509,-1.5541,.7632;-4.1423,-2.2763,-.461;-3.7433,-1.95,2.2916;-5.6358,-2.4002,-.0957;-4.0207,-1.4616,-1.7586;-3.5507,-3.6709,-.7446;-5.2744,-2.104,2.3978;-3.0506,-3.2616,2.7101;-3.2898,-.8643,3.2806;-5.8966,-2.9724,1.3006;-6.1544,-3.0064,-.8537;-6.0894,-1.3989,-.1421;-4.4185,-.4477,-1.6335;-2.9758,-1.3699,-2.0784;-4.5759,-1.938,-2.5783;-4.0432,-4.1272,-1.6142;-2.4795,-3.608,-.9718;-3.6679,-4.3628,.0934;-5.5398,-2.5022,3.3888;-5.7297,-1.1042,2.338;-1.9614,-3.185,2.6058;-3.2631,-3.4886,3.7638;-3.3765,-4.1232,2.1218;-3.7397,.1068,3.0431;-3.5773,-1.1214,4.3093;-2.2007,-.7371,3.2653;-6.978,-3.0475,1.4662;-5.5113,-3.9979,1.3665; Gaussian 16 GINC-IRENE3257 ZOUBRITL QHBcycloMe2-TS1 ES64L-G16RevC.01 15-Apr-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RwB97XD GenECP FTS # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSymm Freq Opt=(MaxStep=6,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 0 0 0 196.95949999999993 AuxInfo=1/0/N:17,18,20,21,1,22,16,19,2,4,14,15,13,7,6,5/E:(1,2,3,4)(7,8)(11,12)/CRV:9.3,10.3,13.4,15.2/rA:40nCC3HC3NN2NHHHHHB4CCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s2;s5;s4s6;s7;;s1;s1;s1;s4s9;s13;s13;s14;s14;s14;s15;s15;s15;s16s19;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;/rC:1.6952,-.5399,-.0873;-.5156,-1.686,.3686;-.0917,-2.6758,.4224;-1.8005,-1.2121,.4984;.2589,-.5906,.1296;-.4533,.5249,.1019;-1.677,.1316,.3239;-2.9606,.3097,.4883;-3.7998,-.208,.6692;1.954,-1.1103,-.9804;1.9717,.504,-.2219;2.213,-.952,.7799;-3.3509,-1.5541,.7632;-4.1423,-2.2763,-.461;-3.7433,-1.95,2.2916;-5.6358,-2.4002,-.0957;-4.0207,-1.4616,-1.7586;-3.5507,-3.6709,-.7446;-5.2744,-2.104,2.3978;-3.0506,-3.2616,2.7101;-3.2898,-.8643,3.2806;-5.8967,-2.9724,1.3006;-6.1544,-3.0064,-.8537;-6.0894,-1.3989,-.1421;-4.4185,-.4477,-1.6335;-2.9758,-1.3699,-2.0784;-4.5759,-1.938,-2.5783;-4.0432,-4.1272,-1.6142;-2.4795,-3.608,-.9718;-3.6679,-4.3628,.0934;-5.5398,-2.5022,3.3888;-5.7297,-1.1042,2.338;-1.9614,-3.185,2.6058;-3.2631,-3.4886,3.7638;-3.3765,-4.1232,2.1218;-3.7397,.1068,3.0431;-3.5773,-1.1214,4.3093;-2.2007,-.7371,3.2653;-6.978,-3.0475,1.4662;-5.5113,-3.9979,1.3665; NProcShared=64 Mem=60GB OldChk=QHBcycloMe2-TS1_DZ.chk Chk=QHBcycloMe2-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 QHBcycloMe2-TS1 Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "QHBcycloMe2-TS1.chk" Charge = 0 Multiplicity = 1 Berny optimization. Berny optimization. saddle point Step number 4 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.05271 0.00016 0.00190 0.00223 0.00361 0.00396 0.00418 0.00519 0.00606 0.00692 0.00704 0.00974 0.01591 0.01770 0.02148 0.02914 0.03357 0.03657 0.03915 0.03933 0.03991 0.04260 0.04502 0.04535 0.04588 0.04667 0.04695 0.04710 0.04722 0.04779 0.04797 0.04888 0.04972 0.05186 0.05229 0.05445 0.05618 0.06093 0.06123 0.06152 0.06162 0.06268 0.07221 0.07535 0.07684 0.08136 0.08471 0.09485 0.10456 0.10642 0.11865 0.11958 0.12195 0.12370 0.12448 0.13033 0.13344 0.13676 0.14192 0.14218 0.14749 0.14937 0.15129 0.15269 0.15327 0.15736 0.16545 0.16617 0.17914 0.18313 0.18956 0.19892 0.20706 0.21295 0.22151 0.22736 0.24696 0.26936 0.27561 0.27717 0.27739 0.28341 0.28465 0.29977 0.30976 0.31450 0.32451 0.32615 0.33136 0.33217 0.33229 0.33254 0.33379 0.33402 0.33488 0.33817 0.33832 0.33977 0.34071 0.34081 0.34362 0.34395 0.34931 0.35163 0.35348 0.35702 0.36250 0.38289 0.38567 0.41451 0.46539 0.49377 0.56788 0.59921 9.032427584e-13 0.00000000e+00 Linear search 1 2 0.00016827 0.00000006 0.00000006 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 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 2.74762 2.05942 2.05468 2.05893 2.03490 2.59591 2.57207 2.56735 3.04040 2.49403 2.46024 2.46146 1.90750 2.68208 3.07166 3.07190 2.91246 2.90236 2.91029 2.91245 2.91033 2.90237 2.89091 2.07769 2.07711 2.06956 2.07059 2.07464 2.07460 2.07077 2.06284 2.89088 2.07769 2.07713 2.07075 2.07460 2.06287 2.06957 2.07462 2.07060 2.06998 2.07151 1.91517 1.87977 1.91279 1.91733 1.92100 1.91734 2.31776 2.12018 1.84524 1.81683 2.57213 1.89422 2.23175 2.09815 1.95326 1.82449 1.98496 1.80817 1.66563 2.02540 2.02465 1.78984 1.78923 2.07152 1.90582 1.94038 1.93431 1.89476 1.91889 1.86908 1.90582 1.93455 1.94034 1.91881 1.89479 1.86893 1.99452 1.91267 1.89246 1.91996 1.88537 1.85315 1.94453 1.94576 1.93660 1.87905 1.87907 1.87567 1.92491 1.94064 1.97227 1.87311 1.87218 1.87653 1.99435 1.91273 1.89258 1.91997 1.88535 1.85316 1.94056 1.92484 1.97236 1.87314 1.87666 1.87209 1.94458 1.93661 1.94585 1.87900 1.87906 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0.00002 2.74761 2.05942 2.05468 2.05892 2.03490 2.59591 2.57206 2.56735 3.04040 2.49403 2.46025 2.46146 1.90751 2.68210 3.07166 3.07190 2.91246 2.90236 2.91028 2.91245 2.91033 2.90237 2.89091 2.07769 2.07711 2.06956 2.07059 2.07464 2.07460 2.07078 2.06284 2.89088 2.07769 2.07713 2.07075 2.07460 2.06287 2.06957 2.07462 2.07060 2.06998 2.07151 1.91518 1.87978 1.91277 1.91733 1.92099 1.91734 2.31776 2.12018 1.84524 1.81683 2.57213 1.89423 2.23175 2.09815 1.95326 1.82449 1.98496 1.80818 1.66563 2.02541 2.02465 1.78984 1.78923 2.07152 1.90582 1.94038 1.93431 1.89476 1.91889 1.86908 1.90582 1.93455 1.94034 1.91881 1.89479 1.86893 1.99452 1.91267 1.89246 1.91996 1.88537 1.85315 1.94453 1.94576 1.93660 1.87904 1.87907 1.87567 1.92491 1.94064 1.97228 1.87311 1.87218 1.87653 1.99436 1.91273 1.89258 1.91997 1.88535 1.85316 1.94056 1.92484 1.97237 1.87314 1.87666 1.87208 1.94458 1.93661 1.94585 1.87900 1.87905 1.87557 1.95228 1.90793 1.92244 1.90795 1.92260 1.84763 1.10249 -2.03101 -3.09406 0.05562 -1.00880 2.14089 -3.14115 0.00343 0.00032 -3.13828 0.00695 3.14101 -3.13454 -0.00048 -0.00008 3.13981 3.14002 -1.27872 1.27646 0.00149 1.86593 -1.86207 3.13513 0.00042 -0.00020 -0.00178 -2.06535 2.06084 -3.04337 -0.95320 1.12347 -1.25406 0.83611 2.91278 0.70102 2.79120 -1.41532 3.04294 -1.12385 0.95275 1.25422 -2.91257 -0.83597 -0.70120 1.41519 -2.79139 -0.84481 -3.00861 1.25895 -2.96291 1.15647 -0.85915 1.28088 -0.88293 -2.89855 -1.02003 1.07965 -3.11352 1.07671 -3.10679 -1.01678 -3.13537 -1.03569 1.05433 -3.07814 -1.00239 1.10976 1.09642 -3.11101 -0.99886 -0.95897 1.11678 -3.05426 0.84507 3.00881 -1.25864 -1.28086 0.88288 2.89862 2.96315 -1.15630 0.85943 1.00088 3.07658 -1.11144 3.10961 -1.09789 0.99728 -1.11828 0.95741 3.05258 1.01991 3.11336 -1.07988 -1.07683 1.01662 3.10657 3.13542 -1.05432 1.03564 1.04699 -3.12055 -1.09740 -3.07630 -0.96066 1.06250 -1.06071 1.05493 3.07809 -1.04710 3.12046 1.09719 3.07623 0.96060 -1.06266 1.06063 -1.05500 -3.07826 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000002 0.000000 0.001494 0.000168 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.295573e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 1 1 2 2 2 4 4 5 6 7 8 9 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 5 10 11 12 3 4 5 7 13 6 7 8 9 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 22 31 32 33 34 35 36 37 38 39 40 1.454 1.0898 1.0873 1.0895 1.0768 1.3737 1.3611 1.3586 1.6089 1.3198 1.3019 1.3025 1.0094 1.4193 1.6255 1.6256 1.5412 1.5359 1.5401 1.5412 1.5401 1.5359 1.5298 1.0995 1.0992 1.0952 1.0957 1.0979 1.0978 1.0958 1.0916 1.5298 1.0995 1.0992 1.0958 1.0978 1.0916 1.0952 1.0978 1.0957 1.0954 1.0962 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A77 A78 5 5 5 10 10 11 3 3 4 2 2 7 1 1 2 5 4 8 4 4 4 9 9 14 13 13 13 16 16 17 13 13 13 19 19 20 14 14 14 22 22 23 14 14 14 25 25 26 14 14 14 28 28 29 15 15 15 22 22 31 15 15 15 33 33 34 15 15 15 36 36 37 16 16 16 19 19 39 1 1 1 1 1 1 2 2 2 4 4 4 5 5 5 6 7 9 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 10 11 12 11 12 12 4 5 5 7 13 13 2 6 6 7 6 13 9 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 22 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 19 39 40 39 40 40 109.731 107.7031 109.5947 109.8548 110.0651 109.8555 132.7981 121.4774 105.7244 104.0967 147.3723 108.5309 127.87 120.2152 111.9135 104.5357 113.7297 103.6006 95.4338 116.0469 116.0042 102.5501 102.5151 118.6892 109.1954 111.1755 110.8278 108.5618 109.9445 107.0907 109.1955 110.8416 111.1733 109.9396 108.5636 107.0817 114.2775 109.5881 108.4301 110.0055 108.0237 106.1776 111.4135 111.4838 110.9588 107.6614 107.6627 107.4681 110.2894 111.1903 113.0028 107.3212 107.2682 107.5175 114.2681 109.5912 108.4368 110.0061 108.0227 106.1785 111.1861 110.2851 113.0082 107.3228 107.5248 107.2626 111.416 110.9595 111.4892 107.659 107.662 107.4621 111.857 109.3163 110.1473 109.3176 110.157 105.8615 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 10 10 11 11 12 12 3 3 5 5 3 3 4 4 2 13 2 2 2 7 7 7 1 2 5 8 8 8 4 4 4 9 9 9 15 15 15 4 4 4 9 9 9 14 14 14 13 13 13 17 17 17 18 18 18 13 13 13 16 16 16 18 18 18 13 13 13 16 16 16 17 17 17 13 13 13 20 20 20 21 21 21 13 13 13 19 19 19 21 21 21 13 13 13 19 19 19 20 20 20 14 14 14 23 23 23 24 24 24 15 15 15 31 31 31 32 32 1 1 1 1 1 1 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 6 9 9 9 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 5 5 5 5 5 5 4 4 4 4 5 5 5 5 7 7 13 13 13 13 13 13 6 6 7 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 2 6 2 6 2 6 7 13 7 13 1 6 1 6 6 6 9 14 15 9 14 15 7 7 4 4 14 15 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 22 31 32 22 31 32 22 31 32 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 19 39 40 19 39 40 19 39 40 16 39 40 16 39 40 16 39 63.1284 -116.4132 -177.3176 3.1408 -57.8403 122.6181 -179.9742 0.1937 0.0181 -179.814 0.3933 179.9663 -179.6001 -0.0271 -0.0043 179.9002 179.9125 -73.263 73.1384 0.0843 106.9087 -106.6898 179.6339 0.024 -0.0117 -0.1011 -118.3344 118.0793 -174.3717 -54.6134 64.3708 -71.8516 47.9067 166.8909 40.1661 159.9243 -81.0915 174.3473 -64.3923 54.5882 71.8608 -166.8789 -47.8984 -40.176 81.0843 -159.9352 -48.4044 -172.3813 72.1319 -169.7626 66.2605 -49.2263 73.3883 -50.5886 -166.0754 -58.445 61.8579 -178.3931 61.6894 -178.0078 -58.2588 -179.6451 -59.3423 60.4067 -176.3638 -57.432 63.5852 62.8212 -178.247 -57.2298 -54.9442 63.9876 -174.9952 48.4195 172.3927 -72.1142 -73.3872 50.586 166.0791 169.7761 -66.2507 49.2424 57.3452 176.2735 -63.6821 178.166 -62.9057 57.1387 -64.0742 54.8542 174.8986 58.4382 178.3838 -61.8708 -61.696 58.2496 177.995 179.6482 -60.4062 59.3392 59.9889 -178.7937 -62.8752 -176.2581 -55.0406 60.8778 -60.7732 60.4442 176.3626 -59.9953 178.7881 62.8633 176.2542 55.0375 -60.8872 60.7686 -60.448 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 (5D, 7F) 1 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 1 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 7 No pseudopotential on this center. 6 7 No pseudopotential on this center. 7 7 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 5 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 6 No pseudopotential on this center. 17 6 No pseudopotential on this center. 18 6 No pseudopotential on this center. 19 6 No pseudopotential on this center. 20 6 No pseudopotential on this center. 21 6 No pseudopotential on this center. 22 6 No pseudopotential on this center. 23 1 No pseudopotential on this center. 24 1 No pseudopotential on this center. 25 1 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 1 No pseudopotential on this center. 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. 38 1 No pseudopotential on this center. 39 1 No pseudopotential on this center. 40 1 No pseudopotential on this center. 40 40 40 1.00e+00 60 F 0.000000 2.531661 0.000000 2.831074 1.078102 0.000000 3.607624 1.375597 2.251240 0.000000 1.453519 1.362717 2.134686 2.182508 0.000000 2.405384 2.227808 3.236972 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C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 15 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 16 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 17 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 18 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 19 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 20 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 21 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 22 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 23 H 1S 2S 3S 4S 5PX 5PY 5PZ 24 H 1S 2S 3S 4S 5PX 5PY 5PZ 25 H 1S 2S 3S 4S 5PX 5PY 5PZ 26 H 1S 2S 3S 4S 5PX 5PY 5PZ 27 H 1S 2S 3S 4S 5PX 5PY 5PZ 28 H 1S 2S 3S 4S 5PX 5PY 5PZ 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 38 H 1S 2S 3S 4S 5PX 5PY 5PZ 39 H 1S 2S 3S 4S 5PX 5PY 5PZ 40 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|3 H 1S|2S|3S|4S|5PX|5PY|5PZ|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|5 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|6 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|8 H 1S|2S|3S|4S|5PX|5PY|5PZ|9 H 1S|2S|3S|4S|5PX|5PY|5PZ|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 H 1S|2S|3S|4S|5PX|5PY|5PZ|12 H 1S|2S|3S|4S|5PX|5PY|5PZ|13 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|14 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|15 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|16 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|17 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|18 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|19 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|20 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|21 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|22 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|23 H 1S|2S|3S|4S|5PX|5PY|5PZ|24 H 1S|2S|3S|4S|5PX|5PY|5PZ|25 H 1S|2S|3S|4S|5PX|5PY|5PZ|26 H 1S|2S|3S|4S|5PX|5PY|5PZ|27 H 1S|2S|3S|4S|5PX|5PY|5PZ|28 H 1S|2S|3S|4S|5PX|5PY|5PZ|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|38 H 1S|2S|3S|4S|5PX|5PY|5PZ|39 H 1S|2S|3S|4S|5PX|5PY|5PZ|40 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10433 0.88493 0.17317 0.23615 0.23056 0.74029 0.44085 0.55636 0.54720 0.48938 0.11737 0.35610 0.33605 0.07536 -0.01344 0.01059 0.01429 0.01075 0.01383 0.00784 0.01933 0.00581 1.10438 0.88459 0.22821 0.22072 0.19294 0.75230 0.51292 0.49132 0.48261 0.48829 0.16796 0.17087 0.36184 0.09901 0.07817 0.02051 0.05158 0.00641 0.01131 0.00940 0.01604 0.03030 0.26902 0.47931 0.01443 -0.07103 0.00521 0.01402 0.00671 1.10459 0.88432 0.25523 0.20669 0.16502 0.76793 0.56425 0.48136 0.41993 0.53472 0.20670 0.12896 0.34272 0.39756 -0.02493 0.21116 0.10415 0.00638 0.01224 0.01356 0.02898 0.01621 1.09540 0.89595 0.25760 0.24753 0.28227 0.87092 0.59561 0.57642 0.63959 0.61197 0.31533 0.25994 0.51724 -0.34964 -0.06307 -0.08017 -0.07438 0.00386 0.00671 0.01126 0.01516 0.01699 1.09591 0.89537 0.22255 0.27993 0.23321 0.92928 0.52873 0.62902 0.54034 0.82726 0.14144 0.26606 0.40009 -0.14493 0.15418 0.09318 0.02370 0.00652 0.01135 0.00840 0.01423 0.01931 1.09561 0.89565 0.25603 0.26721 0.24602 0.89536 0.59195 0.60479 0.56969 0.72570 0.26665 0.31440 0.48225 -0.53989 0.22390 -0.01674 -0.06049 0.00455 0.00778 0.00634 0.01772 0.01097 0.18765 0.42792 -0.00392 -0.00327 0.04155 0.01141 0.00497 0.25792 0.56735 0.29927 0.00402 0.00768 0.00486 0.00178 0.27070 0.47464 0.02839 -0.00281 0.00357 0.00720 0.01117 0.26954 0.46833 0.01765 0.00087 0.00361 0.01336 0.00508 0.27068 0.47528 0.03065 -0.00250 0.00540 0.00639 0.01019 1.13241 0.85424 0.15943 0.10697 0.20030 0.62020 0.36313 0.27946 0.42274 0.22157 -0.00939 0.14634 0.11798 0.00996 0.17562 0.07101 0.01776 0.03603 0.02358 0.01657 0.03304 0.01251 1.10441 0.88510 0.20704 0.20205 0.21399 0.72088 0.50273 0.49403 0.51531 0.51429 0.27922 0.28129 0.31706 -0.51785 -0.00700 -0.01956 0.03418 0.01420 0.01105 0.01445 0.01593 0.01270 1.10441 0.88510 0.20183 0.19819 0.22304 0.72087 0.49248 0.48643 0.53310 0.51432 0.26435 0.27264 0.34057 -0.51680 -0.08182 -0.01533 0.10313 0.01319 0.01006 0.01416 0.01674 0.01419 1.10437 0.88491 0.20965 0.21367 0.21037 0.73580 0.50367 0.50766 0.50521 0.47601 0.24816 0.34183 0.26214 -0.07660 0.03782 0.00707 -0.05719 0.01284 0.01382 0.01059 0.01058 0.01228 1.10432 0.88488 0.21514 0.21472 0.21104 0.73648 0.50704 0.50675 0.50215 0.48844 0.34766 0.31550 0.28412 0.24019 0.00802 -0.00382 0.01244 0.01116 0.01054 0.00874 0.01129 0.00576 1.10432 0.88485 0.21460 0.21130 0.21530 0.73566 0.50637 0.50357 0.50666 0.48061 0.33321 0.27758 0.34592 0.15674 0.01796 0.05516 -0.02701 0.00662 0.00530 0.01587 0.01326 0.00611 1.10437 0.88491 0.21014 0.21234 0.21121 0.73580 0.50649 0.50662 0.50344 0.47602 0.22329 0.32064 0.30815 -0.07523 0.01704 -0.02446 -0.00454 0.01499 0.01122 0.00881 0.01266 0.01242 1.10432 0.88485 0.21411 0.21310 0.21399 0.73567 0.50583 0.50605 0.50472 0.48059 0.32582 0.28153 0.34932 0.15616 0.00816 0.05385 -0.01608 0.01249 0.00251 0.01166 0.01438 0.00612 1.10432 0.88488 0.21527 0.21362 0.21202 0.73648 0.50762 0.50567 0.50264 0.48849 0.33651 0.29275 0.31808 0.24030 -0.00157 -0.01729 0.03630 0.01660 0.00385 0.00712 0.01292 0.00699 1.10432 0.88496 0.21517 0.21339 0.20867 0.73352 0.50747 0.50896 0.50992 0.46538 0.35749 0.30077 0.20770 0.20515 0.04861 -0.05726 -0.01027 0.01710 0.00843 0.01140 0.01546 0.00640 0.27398 0.47909 0.07541 -0.01931 0.00599 0.00698 0.00812 0.27414 0.47837 0.07028 -0.01618 0.00557 0.01119 0.00427 0.27257 0.48250 0.05722 -0.00051 0.00593 0.01147 0.00472 0.27255 0.48129 0.06106 -0.00683 0.01192 0.00488 0.00530 0.27192 0.48115 0.06675 0.00064 0.00683 0.00614 0.00878 0.27178 0.47991 0.06517 -0.01070 0.00636 0.00574 0.00969 0.27272 0.48108 0.07108 -0.00011 0.01211 0.00468 0.00534 0.27398 0.47977 0.07999 -0.00006 0.00520 0.00775 0.01024 0.27397 0.47911 0.07534 -0.01932 0.00471 0.00555 0.01082 0.27413 0.47838 0.07025 -0.01606 0.00556 0.01111 0.00436 0.27272 0.48106 0.07111 -0.00105 0.01235 0.00475 0.00504 0.27178 0.47992 0.06518 -0.01069 0.00506 0.00482 0.01190 0.27398 0.47977 0.08006 0.00025 0.00586 0.00959 0.00773 0.27257 0.48249 0.05735 -0.00094 0.00620 0.01076 0.00516 0.27192 0.48114 0.06672 0.00068 0.00538 0.00501 0.01135 0.27255 0.48128 0.06091 -0.00719 0.01243 0.00484 0.00484 0.27401 0.48593 0.04550 -0.04294 0.01225 0.00480 0.00473 0.27459 0.48228 0.07363 0.01796 0.00603 0.01151 0.00461 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 C C H C N N N H H H H H B C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.357089 -0.381645 0.282320 -0.827731 0.347519 -0.175118 0.134549 0.333684 -0.142881 0.207132 0.221546 0.203900 -0.011490 0.204490 0.205145 -0.174660 -0.622566 -0.569962 -0.176333 -0.569125 -0.623583 -0.462733 0.169735 0.172358 0.166095 0.169816 0.157792 0.172049 0.153093 0.143137 0.169808 0.172284 0.154010 0.172035 0.142754 0.166408 0.157794 0.170339 0.215726 0.129398 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 57 58 59 60 61 62 63 64 65 66 O O O O O V V V V V -0.379478 -0.366468 -0.366315 -0.334246 -0.314103 0.031677 0.034131 0.046180 0.053550 0.054459 1.257946 1.395989 1.374580 1.456779 1.386044 1.627235 0.147187 0.144645 0.323492 0.127674 6.576984683411D+02 6.2723 -0.5946 -0.8401 6.3562 -114.6805 -106.1971 -109.1985 -10.1204 2.6703 1.1180 -4.6551 3.8283 0.8268 -10.1204 2.6703 1.1180 974.2805 527.7513 -233.4243 321.6408 208.9273 -84.6884 319.4045 181.1377 -76.2838 -5.5715 -8519.2813 -2857.9437 -1815.4759 -2146.5614 859.5255 -2037.5460 426.1298 845.9431 434.1475 -1912.0133 -1728.2652 -787.0570 163.9673 283.5203 -682.0072 0 -660.7446102 4.049E-9 5.897E-7 -3.4609662,2.846247,0.6147192,-7.5242404,1.9852746,0.831194 C01[X(C12H24B1N3)] 2.4677191 -0.2339493 -0.3305058 -0.000001480 0.000001380 -0.000000556 0.000000696 0.000000160 -0.000000824 0.000000186 -0.000000561 -0.000000812 -0.000001047 -0.000000462 0.000000080 0.000000760 -0.000000767 -0.000000773 0.000000988 0.000000963 -0.000000574 -0.000001088 0.000000415 0.000000108 -0.000000590 0.000000955 0.000000232 -0.000000347 0.000001226 0.000000232 -0.000000462 0.000000299 -0.000000879 0.000000282 0.000000458 -0.000000707 0.000000011 -0.000000308 -0.000001001 -0.000000235 -0.000001495 0.000000344 0.000000218 -0.000000053 0.000000197 0.000000767 -0.000000371 0.000000046 0.000000190 -0.000000064 0.000000222 -0.000000819 -0.000000374 0.000001051 -0.000000876 0.000001115 0.000000097 0.000000810 -0.000000345 0.000000620 -0.000000215 0.000000636 -0.000000554 0.000000025 -0.000001196 -0.000000259 0.000000213 -0.000000100 0.000000454 -0.000000304 -0.000000042 0.000000501 -0.000000435 -0.000000047 0.000000723 -0.000000429 0.000000700 0.000000377 -0.000000419 0.000000434 -0.000000238 -0.000000943 0.000000659 0.000000045 -0.000000522 -0.000000027 -0.000000141 0.000000059 0.000000195 -0.000000475 0.000000208 -0.000000217 -0.000000390 0.000000598 -0.000000658 0.000000525 0.000000084 -0.000000334 0.000000824 0.000000868 -0.000000298 -0.000000359 0.000000660 -0.000000746 -0.000000024 0.000000662 -0.000000473 -0.000000159 0.000000588 0.000000084 0.000000394 0.000000654 -0.000000206 0.000000440 0.000000793 -0.000000236 0.000000177 0.000000097 0.000000028 0.000000675 -0.000000206 -0.000000322 0.000000359 196.95949999999993 AuxInfo=1/0/N:17,18,20,21,1,22,16,19,2,4,14,15,13,7,6,5/E:(1,2,3,4)(7,8)(11,12)/CRV:9.3,10.3,13.4,15.2/rA:40nCC3HC3NN2NHHHHHB4CCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s2;s5;s4s6;s7;;s1;s1;s1;s4s9;s13;s13;s14;s14;s14;s15;s15;s15;s16s19;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;/rC:1.6932,-.5425,-.0878;-.5174,-1.6827,.3699;-.0928,-2.6708,.4245;-1.8008,-1.2099,.4982;.2566,-.5888,.1313;-.4558,.5219,.1027;-1.6781,.1318,.3233;-2.9577,.313,.4866;-3.802,-.2093,.6688;1.9451,-1.0928,-.9941;1.9773,.5012,-.1985;2.2076,-.9772,.7686;-3.3506,-1.5516,.7627;-4.1404,-2.2761,-.4594;-3.7423,-1.949,2.2895;-5.6326,-2.401,-.0949;-4.0204,-1.4631,-1.7569;-3.5503,-3.6701,-.7426;-5.2719,-2.1044,2.3961;-3.0507,-3.2595,2.7091;-3.2909,-.864,3.2783;-5.8937,-2.9719,1.3002;-6.1475,-3.0091,-.8525;-6.0872,-1.4014,-.1438;-4.4167,-.4498,-1.6319;-2.9772,-1.3746,-2.08;-4.5786,-1.9408,-2.5726;-4.0466,-4.1246,-1.61;-2.481,-3.6081,-.974;-3.6656,-4.3604,.0952;-5.5337,-2.5043,3.3863;-5.7276,-1.1058,2.3388;-1.9621,-3.1823,2.6099;-3.2679,-3.4845,3.7615;-3.3741,-4.1201,2.1205;-3.7395,.1061,3.0398;-3.5824,-1.1223,4.3048;-2.2024,-.7386,3.2674;-6.9741,-3.0452,1.4654;-5.5103,-3.9967,1.3666; Gaussian 16 GINC-IRENE3257 ZOUBRITL QHBcycloMe2-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 0 0 0 196.95949999999993 AuxInfo=1/0/N:17,18,20,21,1,22,16,19,2,4,14,15,13,7,6,5/E:(1,2,3,4)(7,8)(11,12)/CRV:9.3,10.3,13.4,15.2/rA:40nCC3HC3NN2NHHHHHB4CCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s2;s5;s4s6;s7;;s1;s1;s1;s4s9;s13;s13;s14;s14;s14;s15;s15;s15;s16s19;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;/rC:1.6932,-.5425,-.0878;-.5174,-1.6827,.3699;-.0928,-2.6708,.4245;-1.8008,-1.2099,.4982;.2566,-.5888,.1313;-.4558,.5219,.1027;-1.6781,.1318,.3233;-2.9577,.313,.4866;-3.802,-.2093,.6688;1.9451,-1.0928,-.9941;1.9773,.5012,-.1985;2.2076,-.9772,.7686;-3.3506,-1.5516,.7627;-4.1404,-2.2761,-.4594;-3.7423,-1.949,2.2895;-5.6326,-2.401,-.0949;-4.0204,-1.4631,-1.7569;-3.5503,-3.6701,-.7426;-5.2719,-2.1044,2.3961;-3.0507,-3.2595,2.7091;-3.2909,-.864,3.2783;-5.8937,-2.9719,1.3002;-6.1475,-3.0091,-.8525;-6.0872,-1.4014,-.1438;-4.4167,-.4498,-1.6319;-2.9772,-1.3746,-2.08;-4.5786,-1.9408,-2.5726;-4.0466,-4.1246,-1.61;-2.481,-3.6081,-.974;-3.6656,-4.3604,.0952;-5.5337,-2.5043,3.3862;-5.7276,-1.1058,2.3388;-1.9622,-3.1823,2.6099;-3.2679,-3.4845,3.7615;-3.3741,-4.1201,2.1205;-3.7395,.1061,3.0398;-3.5824,-1.1223,4.3048;-2.2024,-.7386,3.2674;-6.9741,-3.0452,1.4654;-5.5103,-3.9967,1.3666; QHBcycloMe2-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 R41 R42 1 1 1 1 2 2 2 4 4 5 6 7 8 9 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 5 10 11 12 3 4 5 7 13 6 7 8 9 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 22 31 32 33 34 35 36 37 38 39 40 1.454 1.0898 1.0873 1.0895 1.0768 1.3737 1.3611 1.3586 1.6089 1.3198 1.3019 1.3025 1.0094 1.4193 1.6255 1.6256 1.5412 1.5359 1.5401 1.5412 1.5401 1.5359 1.5298 1.0995 1.0992 1.0952 1.0957 1.0979 1.0978 1.0958 1.0916 1.5298 1.0995 1.0992 1.0958 1.0978 1.0916 1.0952 1.0978 1.0957 1.0954 1.0962 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A77 A78 5 5 5 10 10 11 3 3 4 2 2 7 1 1 2 5 4 8 4 4 4 9 9 14 13 13 13 16 16 17 13 13 13 19 19 20 14 14 14 22 22 23 14 14 14 25 25 26 14 14 14 28 28 29 15 15 15 22 22 31 15 15 15 33 33 34 15 15 15 36 36 37 16 16 16 19 19 39 1 1 1 1 1 1 2 2 2 4 4 4 5 5 5 6 7 9 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 10 11 12 11 12 12 4 5 5 7 13 13 2 6 6 7 6 13 9 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 22 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 19 39 40 39 40 40 109.731 107.7031 109.5947 109.8548 110.0651 109.8555 132.7981 121.4774 105.7244 104.0967 147.3723 108.5309 127.87 120.2152 111.9135 104.5357 113.7297 103.6006 95.4338 116.0469 116.0042 102.5501 102.5151 118.6892 109.1954 111.1755 110.8278 108.5618 109.9445 107.0907 109.1955 110.8416 111.1733 109.9396 108.5636 107.0817 114.2775 109.5881 108.4301 110.0055 108.0237 106.1776 111.4135 111.4838 110.9588 107.6614 107.6627 107.4681 110.2894 111.1903 113.0028 107.3212 107.2682 107.5175 114.2681 109.5912 108.4368 110.0061 108.0227 106.1785 111.1861 110.2851 113.0082 107.3228 107.5248 107.2626 111.416 110.9595 111.4892 107.659 107.662 107.4621 111.857 109.3163 110.1473 109.3176 110.157 105.8615 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 10 10 11 11 12 12 3 3 5 5 3 3 4 4 2 13 2 2 2 7 7 7 1 2 5 8 8 8 4 4 4 9 9 9 15 15 15 4 4 4 9 9 9 14 14 14 13 13 13 17 17 17 18 18 18 13 13 13 16 16 16 18 18 18 13 13 13 16 16 16 17 17 17 13 13 13 20 20 20 21 21 21 13 13 13 19 19 19 21 21 21 13 13 13 19 19 19 20 20 20 14 14 14 23 23 23 24 24 24 15 15 15 31 31 31 32 32 32 1 1 1 1 1 1 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 6 9 9 9 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 5 5 5 5 5 5 4 4 4 4 5 5 5 5 7 7 13 13 13 13 13 13 6 6 7 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 2 6 2 6 2 6 7 13 7 13 1 6 1 6 6 6 9 14 15 9 14 15 7 7 4 4 14 15 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 22 31 32 22 31 32 22 31 32 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 19 39 40 19 39 40 19 39 40 16 39 40 16 39 40 16 39 40 63.1284 -116.4132 -177.3176 3.1408 -57.8403 122.6181 -179.9742 0.1937 0.0181 -179.814 0.3933 179.9663 -179.6001 -0.0271 -0.0043 179.9002 179.9125 -73.263 73.1384 0.0843 106.9087 -106.6898 179.6339 0.024 -0.0117 -0.1011 -118.3344 118.0793 -174.3717 -54.6134 64.3708 -71.8516 47.9067 166.8909 40.1661 159.9243 -81.0915 174.3473 -64.3923 54.5882 71.8608 -166.8789 -47.8984 -40.176 81.0843 -159.9352 -48.4044 -172.3813 72.1319 -169.7626 66.2605 -49.2263 73.3883 -50.5886 -166.0754 -58.445 61.8579 -178.3931 61.6894 -178.0078 -58.2588 -179.6451 -59.3423 60.4067 -176.3638 -57.432 63.5852 62.8212 -178.247 -57.2298 -54.9442 63.9876 -174.9952 48.4195 172.3927 -72.1142 -73.3872 50.586 166.0791 169.7761 -66.2507 49.2424 57.3452 176.2735 -63.6821 178.166 -62.9057 57.1387 -64.0742 54.8542 174.8986 58.4382 178.3838 -61.8708 -61.696 58.2496 177.995 179.6482 -60.4062 59.3392 59.9889 -178.7937 -62.8752 -176.2581 -55.0406 60.8778 -60.7732 60.4442 176.3626 -59.9953 178.7881 62.8633 176.2542 55.0375 -60.8872 60.7686 -60.448 -176.3728 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.05454 0.00013 0.00185 0.00220 0.00353 0.00375 0.00413 0.00515 0.00592 0.00683 0.00723 0.00997 0.01585 0.01758 0.02141 0.02894 0.03286 0.03622 0.03857 0.03862 0.03916 0.04256 0.04427 0.04459 0.04522 0.04571 0.04591 0.04602 0.04628 0.04681 0.04704 0.04849 0.04938 0.05169 0.05181 0.05413 0.05584 0.06003 0.06049 0.06122 0.06202 0.06231 0.07128 0.07412 0.07612 0.08060 0.08404 0.09487 0.10295 0.10544 0.11587 0.11686 0.12054 0.12075 0.12311 0.12940 0.13210 0.13483 0.13990 0.14011 0.14631 0.14884 0.14926 0.15009 0.15058 0.15576 0.16305 0.16387 0.17744 0.18130 0.18849 0.19828 0.20629 0.21226 0.21975 0.22531 0.24511 0.26736 0.27310 0.27466 0.27490 0.27858 0.28104 0.29832 0.30859 0.31169 0.31976 0.32142 0.32678 0.32712 0.32733 0.32801 0.32870 0.32890 0.33027 0.33278 0.33300 0.33476 0.33605 0.33714 0.33927 0.33987 0.34484 0.34654 0.34890 0.35363 0.35746 0.37595 0.37956 0.40727 0.46289 0.48589 0.56211 0.59395 R12 R13 R14 A18 A11 1 0.68291 -0.63572 0.17487 -0.16310 -0.11275 A12 A17 D44 D35 A16 Angle between quadratic step and forces= 84.19 degrees. 1 2 0.00022110 0.00000011 0.00000011 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 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 2.74762 2.05942 2.05468 2.05893 2.03490 2.59591 2.57207 2.56735 3.04040 2.49403 2.46024 2.46146 1.90750 2.68208 3.07166 3.07190 2.91246 2.90236 2.91029 2.91245 2.91033 2.90237 2.89091 2.07769 2.07711 2.06956 2.07059 2.07464 2.07460 2.07077 2.06284 2.89088 2.07769 2.07713 2.07075 2.07460 2.06287 2.06957 2.07462 2.07060 2.06998 2.07151 1.91517 1.87977 1.91279 1.91733 1.92100 1.91734 2.31776 2.12018 1.84524 1.81683 2.57213 1.89422 2.23175 2.09815 1.95326 1.82449 1.98496 1.80817 1.66563 2.02540 2.02465 1.78984 1.78923 2.07152 1.90582 1.94038 1.93431 1.89476 1.91889 1.86908 1.90582 1.93455 1.94034 1.91881 1.89479 1.86893 1.99452 1.91267 1.89246 1.91996 1.88537 1.85315 1.94453 1.94576 1.93660 1.87905 1.87907 1.87567 1.92491 1.94064 1.97227 1.87311 1.87218 1.87653 1.99435 1.91273 1.89258 1.91997 1.88535 1.85316 1.94056 1.92484 1.97236 1.87314 1.87666 1.87209 1.94458 1.93661 1.94585 1.87900 1.87906 1.87557 1.95227 1.90793 1.92243 1.90795 1.92260 1.84763 1.10180 -2.03179 -3.09478 0.05482 -1.00950 2.14009 -3.14114 0.00338 0.00032 -3.13835 0.00687 3.14101 -3.13461 -0.00047 -0.00008 3.13985 3.14007 -1.27868 1.27651 0.00147 1.86591 -1.86209 3.13520 0.00042 -0.00020 -0.00176 -2.06532 2.06087 -3.04336 -0.95318 1.12348 -1.25405 0.83613 2.91280 0.70103 2.79121 -1.41531 3.04294 -1.12386 0.95274 1.25421 -2.91259 -0.83598 -0.70120 1.41519 -2.79140 -0.84482 -3.00862 1.25894 -2.96292 1.15646 -0.85916 1.28087 -0.88294 -2.89856 -1.02006 1.07962 -3.11355 1.07668 -3.10682 -1.01681 -3.13540 -1.03572 1.05430 -3.07813 -1.00238 1.10977 1.09644 -3.11100 -0.99885 -0.95896 1.11679 -3.05424 0.84508 3.00882 -1.25863 -1.28085 0.88289 2.89863 2.96315 -1.15629 0.85944 1.00086 3.07655 -1.11146 3.10958 -1.09791 0.99726 -1.11831 0.95739 3.05256 1.01994 3.11338 -1.07985 -1.07680 1.01665 3.10660 3.13545 -1.05429 1.03566 1.04700 -3.12054 -1.09738 -3.07628 -0.96064 1.06252 -1.06069 1.05495 3.07811 -1.04711 3.12044 1.09717 3.07622 0.96059 -1.06268 1.06061 -1.05502 -3.07829 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00003 0.00003 0.00003 0.00003 0.00003 0.00003 0.00003 0.00003 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 0.00001 0.00002 0.00002 0.00001 0.00002 0.00002 0.00001 0.00002 0.00002 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00003 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 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00091 0.00104 0.00094 0.00106 0.00093 0.00105 -0.00001 0.00006 0.00001 0.00008 0.00012 0.00001 0.00011 -0.00001 -0.00001 -0.00005 -0.00006 -0.00005 -0.00005 0.00002 0.00002 0.00002 -0.00010 0.00001 -0.00000 -0.00002 -0.00003 -0.00003 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00003 0.00003 0.00003 0.00003 0.00003 0.00003 0.00003 0.00003 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 0.00001 0.00002 0.00002 0.00001 0.00002 0.00002 0.00001 0.00002 0.00002 2.74761 2.05943 2.05468 2.05892 2.03490 2.59591 2.57206 2.56735 3.04040 2.49403 2.46025 2.46146 1.90751 2.68210 3.07166 3.07190 2.91246 2.90236 2.91028 2.91245 2.91033 2.90237 2.89091 2.07769 2.07711 2.06956 2.07059 2.07464 2.07460 2.07078 2.06284 2.89088 2.07769 2.07713 2.07075 2.07460 2.06287 2.06957 2.07462 2.07060 2.06998 2.07151 1.91519 1.87979 1.91276 1.91733 1.92099 1.91734 2.31776 2.12018 1.84524 1.81683 2.57213 1.89423 2.23175 2.09815 1.95326 1.82449 1.98496 1.80818 1.66563 2.02541 2.02464 1.78984 1.78923 2.07152 1.90582 1.94038 1.93431 1.89476 1.91889 1.86908 1.90582 1.93455 1.94034 1.91881 1.89479 1.86893 1.99452 1.91267 1.89246 1.91996 1.88537 1.85315 1.94453 1.94576 1.93660 1.87904 1.87907 1.87567 1.92491 1.94064 1.97228 1.87311 1.87218 1.87653 1.99436 1.91273 1.89258 1.91997 1.88535 1.85316 1.94056 1.92484 1.97237 1.87314 1.87666 1.87208 1.94458 1.93661 1.94585 1.87900 1.87905 1.87557 1.95228 1.90793 1.92244 1.90795 1.92260 1.84763 1.10271 -2.03075 -3.09384 0.05588 -1.00858 2.14114 -3.14115 0.00344 0.00033 -3.13826 0.00699 3.14101 -3.13451 -0.00048 -0.00008 3.13980 3.14001 -1.27873 1.27645 0.00149 1.86593 -1.86207 3.13510 0.00043 -0.00021 -0.00179 -2.06535 2.06084 -3.04337 -0.95320 1.12347 -1.25406 0.83612 2.91278 0.70102 2.79120 -1.41532 3.04294 -1.12385 0.95275 1.25422 -2.91257 -0.83597 -0.70120 1.41519 -2.79139 -0.84481 -3.00861 1.25895 -2.96291 1.15647 -0.85915 1.28088 -0.88293 -2.89855 -1.02003 1.07965 -3.11352 1.07672 -3.10679 -1.01678 -3.13537 -1.03569 1.05433 -3.07814 -1.00239 1.10976 1.09642 -3.11101 -0.99886 -0.95897 1.11678 -3.05425 0.84507 3.00881 -1.25864 -1.28086 0.88288 2.89862 2.96315 -1.15630 0.85944 1.00089 3.07658 -1.11144 3.10961 -1.09789 0.99728 -1.11828 0.95741 3.05258 1.01991 3.11335 -1.07988 -1.07683 1.01661 3.10657 3.13542 -1.05432 1.03563 1.04699 -3.12055 -1.09740 -3.07630 -0.96066 1.06250 -1.06071 1.05493 3.07809 -1.04710 3.12046 1.09719 3.07623 0.96060 -1.06266 1.06063 -1.05500 -3.07826 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000002 0.000000 0.001941 0.000221 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -5.228410e-10 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 1 1 2 2 2 4 4 5 6 7 8 9 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 5 10 11 12 3 4 5 7 13 6 7 8 9 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 22 31 32 33 34 35 36 37 38 39 40 1.454 1.0898 1.0873 1.0895 1.0768 1.3737 1.3611 1.3586 1.6089 1.3198 1.3019 1.3025 1.0094 1.4193 1.6255 1.6256 1.5412 1.5359 1.5401 1.5412 1.5401 1.5359 1.5298 1.0995 1.0992 1.0952 1.0957 1.0979 1.0978 1.0958 1.0916 1.5298 1.0995 1.0992 1.0958 1.0978 1.0916 1.0952 1.0978 1.0957 1.0954 1.0962 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A77 A78 5 5 5 10 10 11 3 3 4 2 2 7 1 1 2 5 4 8 4 4 4 9 9 14 13 13 13 16 16 17 13 13 13 19 19 20 14 14 14 22 22 23 14 14 14 25 25 26 14 14 14 28 28 29 15 15 15 22 22 31 15 15 15 33 33 34 15 15 15 36 36 37 16 16 16 19 19 39 1 1 1 1 1 1 2 2 2 4 4 4 5 5 5 6 7 9 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 10 11 12 11 12 12 4 5 5 7 13 13 2 6 6 7 6 13 9 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 22 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 19 39 40 39 40 40 109.731 107.7031 109.5947 109.8548 110.0651 109.8555 132.7981 121.4774 105.7244 104.0967 147.3723 108.5309 127.87 120.2152 111.9135 104.5357 113.7297 103.6006 95.4338 116.0469 116.0042 102.5501 102.5151 118.6892 109.1954 111.1755 110.8278 108.5618 109.9445 107.0907 109.1955 110.8416 111.1733 109.9396 108.5636 107.0817 114.2775 109.5881 108.4301 110.0055 108.0237 106.1776 111.4135 111.4838 110.9588 107.6614 107.6627 107.4681 110.2894 111.1903 113.0028 107.3212 107.2682 107.5175 114.2681 109.5912 108.4368 110.0061 108.0227 106.1785 111.1861 110.2851 113.0082 107.3228 107.5248 107.2626 111.416 110.9595 111.4892 107.659 107.662 107.4621 111.857 109.3163 110.1473 109.3176 110.157 105.8615 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 10 10 11 11 12 12 3 3 5 5 3 3 4 4 2 13 2 2 2 7 7 7 1 2 5 8 8 8 4 4 4 9 9 9 15 15 15 4 4 4 9 9 9 14 14 14 13 13 13 17 17 17 18 18 18 13 13 13 16 16 16 18 18 18 13 13 13 16 16 16 17 17 17 13 13 13 20 20 20 21 21 21 13 13 13 19 19 19 21 21 21 13 13 13 19 19 19 20 20 20 14 14 14 23 23 23 24 24 24 15 15 15 31 31 31 32 32 1 1 1 1 1 1 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 6 9 9 9 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 5 5 5 5 5 5 4 4 4 4 5 5 5 5 7 7 13 13 13 13 13 13 6 6 7 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 2 6 2 6 2 6 7 13 7 13 1 6 1 6 6 6 9 14 15 9 14 15 7 7 4 4 14 15 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 22 31 32 22 31 32 22 31 32 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 19 39 40 19 39 40 19 39 40 16 39 40 16 39 40 16 39 63.1284 -116.4132 -177.3176 3.1408 -57.8403 122.6181 -179.9742 0.1937 0.0181 -179.814 0.3933 179.9663 -179.6001 -0.0271 -0.0043 179.9002 179.9125 -73.263 73.1384 0.0843 106.9087 -106.6898 179.6339 0.024 -0.0117 -0.1011 -118.3344 118.0793 -174.3717 -54.6134 64.3708 -71.8516 47.9067 166.8909 40.1661 159.9243 -81.0915 174.3473 -64.3923 54.5882 71.8608 -166.8789 -47.8984 -40.176 81.0843 -159.9352 -48.4044 -172.3813 72.1319 -169.7626 66.2605 -49.2263 73.3883 -50.5886 -166.0754 -58.445 61.8579 -178.3931 61.6894 -178.0078 -58.2588 -179.6451 -59.3423 60.4067 -176.3638 -57.432 63.5852 62.8212 -178.247 -57.2298 -54.9442 63.9876 -174.9952 48.4195 172.3927 -72.1142 -73.3872 50.586 166.0791 169.7761 -66.2507 49.2424 57.3452 176.2735 -63.6821 178.166 -62.9057 57.1387 -64.0742 54.8542 174.8986 58.4382 178.3838 -61.8708 -61.696 58.2496 177.995 179.6482 -60.4062 59.3392 59.9889 -178.7937 -62.8752 -176.2581 -55.0406 60.8778 -60.7732 60.4442 176.3626 -59.9953 178.7881 62.8633 176.2542 55.0375 -60.8872 60.7686 -60.448 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0.000000 2.529081 0.000000 2.825248 1.076822 0.000000 3.605078 1.373695 2.248690 0.000000 1.453976 1.361078 2.131357 2.180136 0.000000 2.405677 2.221524 3.229266 2.228066 1.319785 0.000000 3.462611 2.154506 3.221471 1.358585 2.073472 1.301905 0.000000 4.763638 3.154552 4.136884 1.912503 3.357192 2.539751 1.302550 0.000000 5.557079 3.612372 4.458347 2.243985 4.111603 3.471647 2.178667 1.009407 0.000000 1.089799 2.876155 2.942065 4.033872 2.090837 3.094257 4.045151 5.310919 6.047775 0.000000 1.087292 3.363896 3.838607 4.205572 2.063420 2.451746 3.710926 4.985833 5.887069 1.781786 0.000000 1.089536 2.842960 2.877270 4.024228 2.088942 3.127990 4.065377 5.331423 6.059337 1.785917 1.781578 0.000000 5.213553 2.863279 3.461182 1.608909 3.786425 3.621368 2.413240 1.925379 1.419296 5.598292 5.789965 5.587784 0.000000 6.097047 3.763733 4.161679 2.743610 4.746456 4.660533 3.531737 2.999509 2.378884 6.222471 6.723620 6.594848 1.625453 0.000000 6.097051 3.762392 4.161392 2.743079 4.743280 4.657035 3.529317 2.997074 2.378410 6.622771 6.701256 6.217590 1.625580 2.796699 0.000000 7.557911 5.186291 5.570625 4.056313 6.165870 5.948271 4.714668 3.854799 2.956035 7.742235 8.145210 8.015135 2.581620 1.541206 3.076169 0.000000 6.023177 4.103942 4.652193 3.174289 4.756256 4.483815 3.515276 3.052406 2.739292 6.025479 6.500714 6.738146 2.608555 1.535863 4.084883 2.498241 0.000000 6.140443 3.792871 3.783492 3.263902 4.974969 5.278562 4.369882 4.210395 3.746081 6.074970 6.946220 6.533687 2.606534 1.540057 3.491755 2.523166 2.474047 0.000000 7.557913 5.185447 5.570510 4.055998 6.163648 5.945733 4.712969 3.852992 2.955604 8.037541 8.128462 7.737081 2.581722 3.076295 1.541202 2.534379 4.384598 3.907283 0.000000 6.140830 3.791599 3.783502 3.263696 4.971542 5.275019 4.367734 4.208445 3.745871 6.585337 6.919399 6.051817 2.606873 3.491959 1.540079 3.907133 4.910452 3.511732 2.523106 0.000000 6.022910 4.101435 4.651460 3.173249 4.750190 4.476938 3.510649 3.047954 2.738547 6.761783 6.458014 6.045238 2.608631 4.084868 1.535869 4.384610 5.122940 4.910140 2.498271 2.473927 0.000000 8.086391 5.606449 5.874303 4.527704 6.698615 6.573527 5.325250 4.480273 3.522219 8.381035 8.732757 8.360188 2.962074 2.579614 2.579463 1.529802 3.889913 3.186222 1.529790 3.185961 3.889864 0.000000 8.255006 5.911969 6.197099 4.894419 6.916457 6.765743 5.587732 4.796289 3.956584 8.317582 8.874770 8.750103 3.543427 2.172632 4.096436 1.099466 2.780711 2.682265 3.484054 4.726299 5.461274 2.167938 0.000000 7.827832 5.600467 6.153545 4.338433 6.401480 5.955852 4.691323 3.623607 2.702493 8.083044 8.286034 8.355587 2.886720 2.157450 3.423326 1.099158 2.622442 3.455614 2.758614 4.561987 4.451873 2.142192 1.757949 0.000000 6.302639 4.553164 5.277981 3.458000 4.996711 4.431874 3.414770 2.683031 2.393497 6.425919 6.621302 7.065532 2.843284 2.187799 4.251983 2.765541 1.095165 3.451388 4.437765 5.348333 5.054630 4.140020 3.186377 2.431154 0.000000 5.145230 3.485263 4.033867 2.838617 3.995493 3.836380 3.119682 3.071732 3.097428 5.048500 5.621827 5.929115 2.872497 2.189087 4.472938 3.470686 1.095707 2.717861 5.082675 5.147206 5.391706 4.741638 3.772151 3.663523 1.768639 0.000000 6.889525 5.021811 5.444113 4.204829 5.702465 5.497268 4.592945 4.131121 3.756102 6.765363 7.387817 7.625341 3.575455 2.184130 4.933516 2.731678 1.097854 2.719807 5.019543 5.654251 6.087018 4.217996 2.561514 2.909593 1.770388 1.768624 0.000000 6.934977 4.726305 4.678158 4.240692 5.835324 6.116919 5.240627 5.027279 4.536785 6.743280 7.725114 7.394540 3.568513 2.179348 4.475621 2.789549 2.665677 1.097829 4.650919 4.516023 5.924359 3.634462 2.496336 3.705251 3.693431 2.987855 2.445158 0.000000 5.254255 3.060868 2.921960 2.895063 4.222792 4.724113 4.039123 4.211354 3.999514 5.090920 6.112595 5.651684 2.828703 2.189199 3.872164 3.487510 2.753847 1.095806 4.626884 3.743197 5.125287 4.150099 3.717082 4.308475 3.762228 2.541248 3.120188 1.767020 0.000000 6.582305 4.142078 3.965852 3.683168 5.441478 5.842892 4.917518 4.742884 4.192812 6.583605 7.454093 6.811337 2.904200 2.208455 3.261209 2.782893 3.456941 1.091606 3.600557 2.902165 4.743174 2.888653 2.980595 3.830991 4.340466 3.757723 3.715576 1.763040 1.764226 0.000000 8.255042 5.910745 6.196969 4.894001 6.913115 6.761961 5.585303 4.793816 3.956031 8.781357 8.848627 8.313349 3.543574 4.096612 2.172666 3.484058 5.461298 4.726565 1.099464 2.682205 2.780703 2.167934 4.312623 3.739500 5.536262 6.139340 6.061190 5.458842 5.435940 4.214990 0.000000 7.827768 5.599624 6.153384 4.338069 6.399278 5.953252 4.689544 3.621609 2.701938 8.365336 8.269556 8.090082 2.886739 3.423288 2.157541 2.758560 4.451624 4.561992 1.099168 3.455649 2.622715 2.142175 3.739473 2.525922 4.232661 5.211793 5.112726 5.247085 5.270391 4.458518 1.757965 0.000000 5.254316 3.058432 2.920949 2.894113 4.218127 4.719717 4.036365 4.209058 3.998985 5.711533 6.080653 5.063561 2.828309 3.871233 2.189155 4.625881 5.124554 3.741600 3.487403 1.095792 2.754370 4.149305 5.434668 5.269739 5.611063 5.127693 5.936871 4.800061 3.646284 3.257881 3.717294 4.308569 0.000000 6.934334 4.723860 4.677434 4.239744 5.829698 6.111072 5.236947 5.024088 4.536164 7.450586 7.686299 6.724957 3.568725 4.476245 2.179315 4.651558 5.924883 4.516698 2.790113 1.097832 2.664724 3.635272 5.459546 5.247688 6.294202 6.217596 6.649948 5.465190 4.802024 3.790382 2.497058 3.705667 1.767029 0.000000 6.584346 4.143252 3.967818 3.684657 5.441414 5.842584 4.917805 4.742907 4.193469 6.867266 7.441210 6.546840 2.905453 3.262381 2.208555 3.600541 4.744604 2.903543 2.782204 1.091625 3.456843 2.887812 4.214810 4.458555 5.351469 5.033813 5.312784 3.790572 3.261256 2.060220 2.979416 3.830496 1.764312 1.762994 0.000000 6.302132 4.550866 5.277207 3.456940 4.991100 4.425147 3.410117 2.678164 2.392647 7.072799 6.582130 6.457558 2.843311 4.252014 2.187837 4.437976 5.054604 5.348098 2.765671 3.451324 1.095167 4.140172 5.536483 4.233122 4.753083 5.383784 6.032661 6.293903 5.611581 5.350324 3.186428 2.431541 3.762623 3.692661 4.340479 0.000000 6.889328 5.019136 5.443420 4.203823 5.695655 5.489648 4.588121 4.126575 3.755281 7.657161 7.336583 6.785976 3.575542 4.933511 2.184134 5.019498 6.086990 5.654027 2.731646 2.719649 1.097842 4.217888 6.061112 5.112889 6.032589 6.418306 6.997222 6.649287 5.937822 5.311552 2.561444 2.909810 3.121038 2.444125 3.714988 1.770338 0.000000 5.145042 3.482246 4.033000 2.837578 3.988006 3.828118 3.114450 3.067363 3.097005 5.957131 5.569505 5.074338 2.872732 4.473022 2.189165 5.082762 5.391919 5.146844 3.470751 2.717760 1.095714 4.741607 6.139363 5.212158 5.384129 5.440442 6.418498 6.217229 5.128420 5.031975 3.772134 3.663838 2.541888 2.986481 3.757999 1.768654 1.768552 0.000000 9.154103 6.689193 6.969574 5.573776 7.752157 7.554384 6.280485 5.326063 4.328846 9.455827 9.770992 9.437453 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Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 2.79D-14 1.00D-09 XBig12= 8.15D+01 2.95D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 2.79D-14 1.00D-09 XBig12= 1.14D+01 6.12D-01. 120 vectors produced by pass 2 Test12= 2.79D-14 1.00D-09 XBig12= 1.65D-01 4.22D-02. 120 vectors produced by pass 3 Test12= 2.79D-14 1.00D-09 XBig12= 1.42D-03 5.39D-03. 120 vectors produced by pass 4 Test12= 2.79D-14 1.00D-09 XBig12= 1.23D-05 4.51D-04. 120 vectors produced by pass 5 Test12= 2.79D-14 1.00D-09 XBig12= 7.23D-08 1.71D-05. 114 vectors produced by pass 6 Test12= 2.79D-14 1.00D-09 XBig12= 4.42D-10 1.60D-06. 31 vectors produced by pass 7 Test12= 2.79D-14 1.00D-09 XBig12= 2.31D-12 1.23D-07. 3 vectors produced by pass 8 Test12= 2.79D-14 1.00D-09 XBig12= 1.19D-14 1.09D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 868 with 123 vectors. Isotropic polarizability for W= 0.000000 202.77 Bohr**3. 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2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 16 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 17 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 18 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 19 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 20 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 21 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 22 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 23 H 1S 2S 3S 4S 5PX 5PY 5PZ 24 H 1S 2S 3S 4S 5PX 5PY 5PZ 25 H 1S 2S 3S 4S 5PX 5PY 5PZ 26 H 1S 2S 3S 4S 5PX 5PY 5PZ 27 H 1S 2S 3S 4S 5PX 5PY 5PZ 28 H 1S 2S 3S 4S 5PX 5PY 5PZ 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 38 H 1S 2S 3S 4S 5PX 5PY 5PZ 39 H 1S 2S 3S 4S 5PX 5PY 5PZ 40 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|3 H 1S|2S|3S|4S|5PX|5PY|5PZ|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|5 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|6 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|8 H 1S|2S|3S|4S|5PX|5PY|5PZ|9 H 1S|2S|3S|4S|5PX|5PY|5PZ|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 H 1S|2S|3S|4S|5PX|5PY|5PZ|12 H 1S|2S|3S|4S|5PX|5PY|5PZ|13 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|14 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|15 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|16 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|17 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|18 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|19 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|20 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|21 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|22 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|23 H 1S|2S|3S|4S|5PX|5PY|5PZ|24 H 1S|2S|3S|4S|5PX|5PY|5PZ|25 H 1S|2S|3S|4S|5PX|5PY|5PZ|26 H 1S|2S|3S|4S|5PX|5PY|5PZ|27 H 1S|2S|3S|4S|5PX|5PY|5PZ|28 H 1S|2S|3S|4S|5PX|5PY|5PZ|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|38 H 1S|2S|3S|4S|5PX|5PY|5PZ|39 H 1S|2S|3S|4S|5PX|5PY|5PZ|40 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10433 0.88493 0.17317 0.23615 0.23056 0.74029 0.44085 0.55636 0.54720 0.48938 0.11737 0.35610 0.33605 0.07536 -0.01344 0.01059 0.01429 0.01075 0.01383 0.00784 0.01933 0.00581 1.10438 0.88459 0.22821 0.22072 0.19294 0.75230 0.51292 0.49132 0.48261 0.48829 0.16796 0.17087 0.36184 0.09901 0.07817 0.02051 0.05158 0.00641 0.01131 0.00940 0.01604 0.03030 0.26902 0.47931 0.01443 -0.07103 0.00521 0.01402 0.00671 1.10459 0.88432 0.25523 0.20669 0.16502 0.76793 0.56425 0.48136 0.41993 0.53472 0.20670 0.12896 0.34272 0.39756 -0.02493 0.21116 0.10415 0.00638 0.01224 0.01356 0.02898 0.01621 1.09540 0.89595 0.25760 0.24753 0.28227 0.87092 0.59561 0.57642 0.63959 0.61197 0.31533 0.25994 0.51724 -0.34964 -0.06307 -0.08017 -0.07438 0.00386 0.00671 0.01126 0.01516 0.01699 1.09591 0.89537 0.22255 0.27993 0.23321 0.92928 0.52873 0.62902 0.54034 0.82726 0.14144 0.26606 0.40009 -0.14493 0.15418 0.09318 0.02370 0.00652 0.01135 0.00840 0.01423 0.01931 1.09561 0.89565 0.25603 0.26721 0.24602 0.89536 0.59195 0.60479 0.56969 0.72570 0.26665 0.31440 0.48225 -0.53989 0.22390 -0.01674 -0.06049 0.00455 0.00778 0.00634 0.01772 0.01097 0.18765 0.42792 -0.00392 -0.00327 0.04155 0.01141 0.00497 0.25792 0.56735 0.29927 0.00402 0.00768 0.00486 0.00178 0.27070 0.47464 0.02839 -0.00281 0.00357 0.00720 0.01117 0.26954 0.46833 0.01765 0.00087 0.00361 0.01336 0.00508 0.27068 0.47528 0.03065 -0.00250 0.00540 0.00639 0.01019 1.13241 0.85424 0.15943 0.10697 0.20030 0.62020 0.36313 0.27946 0.42274 0.22157 -0.00939 0.14634 0.11798 0.00996 0.17562 0.07101 0.01776 0.03603 0.02358 0.01657 0.03304 0.01251 1.10441 0.88510 0.20704 0.20205 0.21399 0.72088 0.50273 0.49403 0.51531 0.51429 0.27922 0.28129 0.31706 -0.51785 -0.00700 -0.01956 0.03418 0.01420 0.01105 0.01445 0.01593 0.01270 1.10441 0.88510 0.20183 0.19819 0.22304 0.72087 0.49248 0.48643 0.53310 0.51432 0.26435 0.27264 0.34057 -0.51680 -0.08182 -0.01533 0.10313 0.01319 0.01006 0.01416 0.01674 0.01419 1.10437 0.88491 0.20965 0.21367 0.21037 0.73580 0.50367 0.50766 0.50521 0.47601 0.24816 0.34183 0.26214 -0.07660 0.03782 0.00707 -0.05719 0.01284 0.01382 0.01059 0.01058 0.01228 1.10432 0.88488 0.21514 0.21472 0.21104 0.73648 0.50704 0.50675 0.50215 0.48844 0.34766 0.31550 0.28412 0.24019 0.00802 -0.00382 0.01244 0.01116 0.01054 0.00874 0.01129 0.00576 1.10432 0.88485 0.21460 0.21130 0.21530 0.73566 0.50637 0.50357 0.50666 0.48061 0.33321 0.27758 0.34592 0.15674 0.01796 0.05516 -0.02701 0.00662 0.00530 0.01587 0.01326 0.00611 1.10437 0.88491 0.21014 0.21234 0.21121 0.73580 0.50649 0.50662 0.50344 0.47602 0.22329 0.32064 0.30815 -0.07523 0.01704 -0.02446 -0.00454 0.01499 0.01122 0.00881 0.01266 0.01242 1.10432 0.88485 0.21411 0.21310 0.21399 0.73567 0.50583 0.50605 0.50472 0.48059 0.32582 0.28153 0.34932 0.15616 0.00816 0.05385 -0.01608 0.01249 0.00251 0.01166 0.01438 0.00612 1.10432 0.88488 0.21527 0.21362 0.21202 0.73648 0.50762 0.50567 0.50264 0.48849 0.33651 0.29275 0.31808 0.24030 -0.00157 -0.01729 0.03630 0.01660 0.00385 0.00712 0.01292 0.00699 1.10432 0.88496 0.21517 0.21339 0.20867 0.73352 0.50747 0.50896 0.50992 0.46538 0.35749 0.30077 0.20770 0.20515 0.04861 -0.05726 -0.01027 0.01710 0.00843 0.01140 0.01546 0.00640 0.27398 0.47909 0.07541 -0.01931 0.00599 0.00698 0.00812 0.27414 0.47837 0.07028 -0.01618 0.00557 0.01119 0.00427 0.27257 0.48250 0.05722 -0.00051 0.00593 0.01147 0.00472 0.27255 0.48129 0.06106 -0.00683 0.01192 0.00488 0.00530 0.27192 0.48115 0.06675 0.00064 0.00683 0.00614 0.00878 0.27178 0.47991 0.06517 -0.01070 0.00636 0.00574 0.00969 0.27272 0.48108 0.07108 -0.00011 0.01211 0.00468 0.00534 0.27398 0.47977 0.07999 -0.00006 0.00520 0.00775 0.01024 0.27397 0.47911 0.07534 -0.01932 0.00471 0.00555 0.01082 0.27413 0.47838 0.07025 -0.01606 0.00556 0.01111 0.00436 0.27272 0.48106 0.07111 -0.00105 0.01235 0.00475 0.00504 0.27178 0.47992 0.06518 -0.01069 0.00506 0.00482 0.01190 0.27398 0.47977 0.08006 0.00025 0.00586 0.00959 0.00773 0.27257 0.48249 0.05735 -0.00094 0.00620 0.01076 0.00516 0.27192 0.48114 0.06672 0.00068 0.00538 0.00501 0.01135 0.27255 0.48128 0.06091 -0.00719 0.01243 0.00484 0.00484 0.27401 0.48593 0.04550 -0.04294 0.01225 0.00480 0.00473 0.27459 0.48228 0.07363 0.01796 0.00603 0.01151 0.00461 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 C C H C N N N H H H H H B C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.357089 -0.381645 0.282320 -0.827731 0.347518 -0.175118 0.134550 0.333684 -0.142881 0.207132 0.221546 0.203900 -0.011490 0.204490 0.205144 -0.174660 -0.622566 -0.569962 -0.176333 -0.569125 -0.623583 -0.462733 0.169735 0.172358 0.166095 0.169816 0.157792 0.172049 0.153093 0.143137 0.169808 0.172284 0.154010 0.172035 0.142754 0.166408 0.157794 0.170339 0.215726 0.129398 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 4 5 6 7 13 14 15 16 17 18 19 20 21 22 C C C N N N B C C C C C C C C C 0.275489 -0.099325 -0.827731 0.347518 -0.175118 0.468234 -0.154371 0.204490 0.205144 0.167433 -0.128863 -0.101683 0.165759 -0.100326 -0.129042 -0.117608 0.00000 231.068 16.881 192.560 -9.021 -3.536 184.684 207.592 3.679 203.936 -5.894 -4.509 171.368 -1350.9046 -6.4680 -0.0003 0.0002 0.0004 8.6969 10.3476 41.4213 47.6603 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -1350.9046 41.3104 47.6573 58.2541 95.0365 137.0229 161.8223 188.4191 190.8625 201.9398 243.0204 261.1972 263.6744 276.2641 281.1468 306.5120 312.8374 322.4971 338.1685 369.9974 397.3954 418.0221 435.4716 459.4901 484.0072 524.9575 561.8419 668.0383 696.0984 727.3030 743.7903 749.8520 785.3742 827.0819 834.6010 881.7619 884.9474 927.6164 932.6442 954.3734 956.9851 968.3444 993.9826 997.6822 1012.5574 1029.6409 1047.0007 1072.8637 1082.4307 1084.7919 1087.1526 1095.3766 1143.8876 1153.1998 1171.5417 1175.5020 1209.5083 1214.4585 1219.7741 1224.1362 1252.8198 1256.0042 1307.7173 1322.1582 1325.1502 1339.4515 1368.6631 1377.6760 1387.5867 1390.7915 1397.4724 1398.8497 1412.6821 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