Gaussian 16 GINC-IRENE3818 ZOUBRITL Me_Ph-TS1 init DZ ES64L-G16RevC.01 14-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) 265.0316999999999 0 1 AuxInfo=1/0/N:28,32,17,25,15,16,23,24,2,4,13,14,21,22,3,7,12,20,5,9,11,36;37;38/E:(1,2)(3,4)(5,6,7,8)(11,12,13,14)(17,18);;/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3;;/rA:44nHC3C3C3C3HC3HC3HBC3C3C3C3C3C3HHC3C3C3C3C3C3HHCHHHCHHHNH0H0HHHHHH/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s7;s5;s11;s12;s12;s13;s14;s15s16;s15;s16;s11;s20;s20;s21;s22;s23s24;s23;s24;;s28;s28;s28;;s32;s32;s32;s9s28s32;;;s17;s14;s13;s21;s22;s25;/rC:.3167,.5109,.4482;1.3878,.3747,.347;2.2141,1.472,.1504;1.9429,-.8974,.4266;3.6005,1.3434,.0001;1.7742,2.4641,.109;3.3182,-1.0512,.3189;1.3107,-1.7647,.5826;4.1438,.0528,.1058;3.7546,-2.0413,.3987;4.4488,2.6651,-.3032;3.9898,3.9661,.5212;3.5183,5.1196,-.1493;3.9786,3.9851,1.9364;3.0912,6.2301,.5776;3.5587,5.1229,2.625;3.1124,6.2604,1.9663;2.7279,7.101,.038;3.5745,5.1141,3.7119;5.2384,2.8006,-1.6954;4.715,2.279,-2.9017;6.4736,3.4834,-1.7661;5.4283,2.4066,-4.092;7.1646,3.5762,-2.9746;6.6667,3.0347,-4.1511;4.997,2.0082,-5.0069;8.1146,4.1044,-2.9966;6.0497,-.5837,-1.2579;5.6722,.0575,-2.0532;7.1417,-.5378,-1.2763;5.7408,-1.623,-1.4564;6.1388,-.8737,1.1388;5.9165,-1.9507,1.0841;7.2256,-.7557,1.1301;5.7572,-.4882,2.0864;5.5729,-.1082,.036;5.8513,2.4714,.7365;5.8744,1.7429,.4727;2.7666,7.1167,2.5068;4.3083,3.1609,2.5338;3.452,5.1925,-1.2147;3.7602,1.8008,-2.9702;6.9273,3.955,-.9195;7.2142,3.0953,-5.0684; /ccc/products/gaussian-16-C.01/system/default/g16/g16 Output=Me_Ph-TS1.log NProcShared=64 Mem=60GB Chk=Me_Ph-TS1_init_DZ.chk # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSym 1/6=300,8=10,18=120,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=2201,71=1,72=13,74=-58/1,2,3 4//1 5/5=2,7=300,38=5,53=13/2 6/28=1,96=20/1 7/30=1/1,2,3,16 1/6=300,8=10,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,70=2205,71=1,72=13,74=-58,82=7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=300,38=5,53=13/2 7/30=1/1,2,3,16 1/6=300,8=10,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/19=2,28=1,96=20/1 99/9=1/99 Me_Ph-TS1 init DZ Add virtual bond connecting atoms H37 and B11 Dist= 3.32D+00. Add virtual bond connecting atoms H38 and B11 Dist= 3.53D+00. The following ModRedundant input section has been read: B 11 37 F B 36 37 F B 36 38 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 R43 R44 R45 R46 R47 R48 R49 1 2 2 3 3 4 4 5 5 7 7 9 11 11 11 11 12 12 13 13 14 14 15 15 16 16 17 20 20 21 21 22 22 23 23 24 24 25 28 28 28 28 32 32 32 32 36 36 37 2 3 4 5 6 7 8 9 11 9 10 36 12 20 37 38 13 14 15 41 16 40 17 18 17 19 39 21 22 23 42 24 43 25 26 25 27 44 29 30 31 36 33 34 35 36 37 38 38 1.0845 1.3876 1.3902 1.4004 1.0861 1.3881 1.0846 1.4043 1.5995 1.3949 1.085 1.4398 1.6071 1.6063 1.7566 1.8667 1.4151 1.4154 1.3943 1.07 1.3947 1.07 1.3892 1.0871 1.3881 1.087 1.07 1.4146 1.4131 1.3935 1.07 1.3952 1.07 1.3899 1.087 1.3876 1.0871 1.07 1.0891 1.0931 1.1022 1.4587 1.101 1.0933 1.0918 1.4569 2.6874 1.9256 0.7751 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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|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 1 1 3 2 2 5 2 2 7 3 3 9 4 4 9 5 5 7 5 5 5 5 12 12 12 20 20 11 11 13 12 12 15 12 12 16 13 13 17 14 14 17 15 15 16 11 11 21 20 20 23 20 20 24 21 21 25 22 22 25 23 23 24 29 29 29 30 30 31 33 33 33 34 34 35 9 9 28 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 28 28 28 28 28 28 32 32 32 32 32 32 36 36 36 3 4 4 5 6 6 7 8 8 9 11 11 9 10 10 7 36 36 12 20 37 38 20 37 38 37 38 13 14 14 15 41 41 16 40 40 17 18 18 17 19 19 16 39 39 21 22 22 23 42 42 24 43 43 25 26 26 25 27 27 24 44 44 30 31 36 31 36 36 34 35 36 35 36 36 28 32 32 120.1334 120.2627 119.6008 122.145 119.1224 118.7324 119.5093 120.4761 120.0112 117.3472 118.0014 124.6428 120.7045 119.5942 119.701 120.6515 118.8907 120.4246 114.8481 119.6538 102.7152 85.298 121.1094 90.7818 113.8784 97.46 91.5177 120.7989 121.7393 117.394 120.2876 123.2281 116.4775 120.4668 123.0556 116.4567 122.2641 118.7961 118.9397 122.0776 118.858 119.0625 117.4757 121.1596 121.3336 121.7414 120.917 117.3185 120.3465 123.3381 116.2892 120.5583 122.958 116.4832 122.2607 118.8339 118.9033 122.0538 118.8597 119.0782 117.3911 121.1961 121.4127 108.0135 109.059 110.0334 108.4517 109.1271 112.0585 107.8137 108.5396 113.4504 108.4397 108.8641 109.6096 113.8183 114.0513 111.9154 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 11 11 3 3 3 3 9 9 9 9 4 4 10 10 5 5 7 7 5 5 20 20 37 37 38 38 5 5 12 12 37 37 38 38 11 11 14 14 11 11 13 13 12 12 41 41 12 12 40 40 13 13 18 18 14 14 19 19 11 11 22 22 11 11 21 21 20 20 42 42 20 20 43 43 21 21 26 26 22 22 27 27 29 29 30 30 31 31 33 33 34 34 35 35 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 28 28 28 28 28 28 32 32 32 32 32 32 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 11 11 11 11 11 11 11 11 9 9 9 9 36 36 36 36 12 12 12 12 12 12 12 12 20 20 20 20 20 20 20 20 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 36 36 36 36 36 36 36 36 36 36 36 36 5 6 5 6 7 8 7 8 9 11 9 11 9 10 9 10 7 36 7 36 12 20 37 38 12 20 37 38 5 36 5 36 28 32 28 32 13 14 13 14 13 14 13 14 21 22 21 22 21 22 21 22 15 41 15 41 16 40 16 40 17 18 17 18 17 19 17 19 16 39 16 39 15 39 15 39 23 42 23 42 24 43 24 43 25 26 25 26 25 27 25 27 24 44 24 44 23 44 23 44 9 32 9 32 9 32 9 28 9 28 9 28 -179.3084 0.5558 1.3385 -178.7973 -178.8451 0.4868 0.5071 179.8391 -2.3419 176.6414 177.7934 -3.2233 -1.2612 178.9086 179.4037 -0.4265 1.5557 -176.3594 -177.3533 4.7317 40.4859 -116.2708 137.3724 154.6601 -140.6117 62.6316 -43.7252 -26.4375 0.2007 178.0837 -179.9693 -2.0863 -101.8284 128.0969 80.2517 -49.823 -118.4676 58.4579 37.9193 -145.1551 137.1199 -45.9546 145.4356 -37.6389 35.7877 -146.0049 -119.4878 58.7195 145.0557 -36.737 121.2408 -60.5519 178.3793 -0.6331 1.3241 -177.6883 -179.1605 2.5656 -2.1348 179.5913 0.2798 -179.6331 179.3568 -0.556 1.395 -179.1115 179.7791 -0.7275 -1.0766 -179.0738 178.8361 0.8389 0.237 178.2305 -179.2554 -1.2619 -179.6461 2.2836 2.0849 -175.9854 178.8573 -1.405 -2.8585 176.8791 0.272 -179.2054 178.4739 -1.0034 1.3234 -179.743 -178.4307 0.5029 -1.8618 178.0029 177.6152 -2.5201 1.0627 -178.8017 -177.8687 2.267 53.3734 -175.495 171.7229 -57.1455 -68.1453 62.9863 72.5772 -58.4357 -167.3827 61.6044 -48.921 -179.9339 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 out of a maximum of 264 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00128 0.00240 0.00370 0.00773 0.00945 0.00981 0.01205 0.01288 0.01548 0.01883 0.02018 0.02026 0.02039 0.02066 0.02104 0.02126 0.02129 0.02142 0.02179 0.02193 0.02198 0.02199 0.02200 0.02210 0.02219 0.02223 0.02228 0.02234 0.02238 0.02249 0.02292 0.02310 0.02618 0.03200 0.03502 0.05332 0.07117 0.07188 0.07323 0.07620 0.07647 0.09433 0.10901 0.14962 0.15818 0.15936 0.15982 0.15996 0.15999 0.16000 0.16000 0.16000 0.16000 0.16001 0.16003 0.16009 0.16014 0.16017 0.16043 0.16062 0.16203 0.16223 0.16319 0.18391 0.18757 0.20322 0.20615 0.21042 0.21832 0.22010 0.22021 0.22109 0.22239 0.22992 0.23387 0.23485 0.23947 0.24340 0.24420 0.25127 0.25963 0.28290 0.33446 0.33591 0.34437 0.34465 0.34604 0.35131 0.35149 0.35151 0.35160 0.35197 0.35294 0.35421 0.35451 0.35456 0.37145 0.37229 0.37229 0.37230 0.37255 0.37442 0.37545 0.37810 0.39496 0.40678 0.40931 0.41329 0.42364 0.42846 0.44302 0.44497 0.45254 0.46110 0.46227 0.46415 0.46554 0.46648 0.47145 0.47292 0.47448 0.47636 0.50736 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 -3.68662724e-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 R43 R44 R45 R46 R47 R48 R49 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 2.05154 2.62993 2.62841 2.65129 2.05406 2.62852 2.05180 2.66158 3.00687 2.63839 2.05247 2.72068 3.00278 3.00261 3.31943 3.62099 2.65001 2.65546 2.63294 2.05292 2.62702 2.05481 2.62996 2.05228 2.63507 2.05230 2.05230 2.64987 2.64965 2.63318 2.05493 2.62936 2.05581 2.63046 2.05234 2.63369 2.05236 2.05196 2.06075 2.06810 2.08402 2.76027 2.08257 2.06814 2.06447 2.75325 5.07849 3.63888 1.47166 2.09581 2.10013 2.08717 2.13052 2.07857 2.07404 2.08820 2.10193 2.09306 2.04869 2.06101 2.17215 2.10566 2.08814 2.08934 2.10589 2.07040 2.10664 2.05846 2.05358 1.83510 1.51761 2.07639 1.54361 1.93706 1.74026 1.65793 2.12219 2.11249 2.04832 2.12022 2.08219 2.08075 2.12248 2.07833 2.08237 2.09398 2.09377 2.09544 2.09194 2.09588 2.09535 2.08937 2.09741 2.09640 2.08270 2.15058 2.04902 2.12059 2.08096 2.08160 2.12147 2.08218 2.07951 2.09397 2.09319 2.09598 2.09410 2.09395 2.09514 2.08707 2.09848 2.09763 1.89136 1.89965 1.91721 1.89292 1.90661 1.95491 1.87898 1.89490 1.98172 1.89383 1.89924 1.91318 1.97640 1.99968 1.95084 -3.13638 0.01579 0.01864 -3.11237 -3.13645 0.00426 -0.00833 3.13239 -0.00953 3.07903 3.12151 -0.07312 -0.01057 3.14086 3.13190 0.00014 -0.00962 -3.12734 -3.09447 0.07100 0.80189 -1.88182 2.48459 2.76002 -2.39682 1.20266 -0.71412 -0.43869 0.01977 3.13698 -3.13166 -0.01445 -1.72331 2.29421 1.44217 -0.82349 -2.55797 0.56245 0.11963 -3.04313 1.86916 -1.29360 2.01497 -1.14779 0.63219 -2.55575 -2.04670 1.04854 2.60245 -0.58550 2.18852 -0.99942 3.11850 -0.01499 -0.00268 -3.13617 -3.12852 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-0.00002 0.00001 0.00002 -0.00002 0.00002 -0.00002 0.00000 0.00002 -0.00012 0.00011 0.00001 -0.00002 0.00001 -0.00003 0.00002 0.00001 0.00003 -0.00002 0.00003 -0.00007 0.00004 -0.00007 -0.00019 -0.00009 0.00012 -0.00006 0.00005 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00000 0.00002 -0.00002 0.00001 0.00002 -0.00003 0.00001 -0.00001 -0.00000 -0.00000 -0.00002 0.00002 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00004 -0.00000 -0.00001 -0.00003 -0.00004 -0.00000 0.00002 -0.00001 -0.00001 0.00003 -0.00001 0.00008 -0.00005 0.00001 0.00002 0.00003 0.00005 0.00001 0.00001 -0.00001 -0.00001 -0.00004 0.00014 -0.00005 0.00013 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00006 -0.00017 -0.00014 0.00019 0.00004 0.00014 -0.00006 0.00039 0.00024 0.00033 0.00014 0.00000 -0.00003 0.00000 -0.00003 0.00046 0.00046 0.00049 0.00050 -0.00010 -0.00020 0.00003 -0.00007 -0.00010 -0.00020 0.00008 -0.00002 -0.00007 -0.00001 -0.00022 -0.00015 -0.00010 -0.00004 -0.00009 -0.00002 -0.00009 -0.00010 0.00001 -0.00000 0.00009 0.00007 -0.00000 -0.00002 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00002 0.00002 0.00000 -0.00000 -0.00002 -0.00000 -0.00002 0.00001 0.00003 0.00002 0.00004 0.00011 0.00010 0.00004 0.00004 -0.00012 -0.00011 -0.00005 -0.00004 -0.00001 0.00002 0.00000 0.00003 0.00002 0.00003 0.00001 0.00002 -0.00002 -0.00001 -0.00005 -0.00004 0.00002 0.00001 0.00001 0.00000 0.00019 0.00024 0.00022 0.00028 0.00019 0.00024 0.00013 0.00011 0.00009 0.00008 0.00009 0.00008 2.05154 2.62992 2.62842 2.65130 2.05406 2.62850 2.05180 2.66158 3.00683 2.63842 2.05246 2.72066 3.00273 3.00266 3.31943 3.62149 2.65004 2.65543 2.63294 2.05291 2.62702 2.05482 2.62997 2.05228 2.63506 2.05230 2.05231 2.64987 2.64965 2.63319 2.05493 2.62935 2.05581 2.63046 2.05234 2.63370 2.05236 2.05197 2.06074 2.06809 2.08402 2.76030 2.08257 2.06814 2.06447 2.75324 5.07849 3.63888 1.47167 2.09584 2.10012 2.08715 2.13053 2.07859 2.07402 2.08822 2.10191 2.09306 2.04871 2.06089 2.17226 2.10567 2.08812 2.08935 2.10586 2.07042 2.10665 2.05849 2.05356 1.83513 1.51755 2.07644 1.54355 1.93687 1.74017 1.65805 2.12213 2.11254 2.04832 2.12021 2.08220 2.08075 2.12248 2.07832 2.08238 2.09397 2.09377 2.09545 2.09195 2.09588 2.09536 2.08938 2.09742 2.09638 2.08270 2.15060 2.04901 2.12060 2.08098 2.08157 2.12149 2.08217 2.07950 2.09397 2.09318 2.09600 2.09410 2.09394 2.09515 2.08707 2.09849 2.09763 1.89137 1.89964 1.91725 1.89292 1.90659 1.95487 1.87894 1.89489 1.98174 1.89383 1.89923 1.91321 1.97640 1.99975 1.95079 -3.13637 0.01582 0.01868 -3.11232 -3.13644 0.00427 -0.00834 3.13238 -0.00957 3.07917 3.12145 -0.07299 -0.01058 3.14084 3.13189 0.00013 -0.00960 -3.12728 -3.09463 0.07087 0.80208 -1.88177 2.48473 2.75996 -2.39643 1.20290 -0.71378 -0.43855 0.01977 3.13695 -3.13166 -0.01448 -1.72285 2.29468 1.44266 -0.82299 -2.55807 0.56225 0.11966 -3.04320 1.86906 -1.29380 2.01505 -1.14781 0.63212 -2.55576 -2.04692 1.04839 2.60234 -0.58553 2.18844 -0.99944 3.11840 -0.01509 -0.00267 -3.13617 -3.12843 0.01375 -0.00723 3.13495 0.00913 -3.13334 -3.14055 0.00016 0.01062 -3.13536 -3.13156 0.00565 -0.00572 3.13772 3.13675 -0.00300 -0.00397 3.13578 -3.14118 -0.00143 3.09538 -0.05431 -0.00260 3.13089 -3.10736 0.04183 -0.01122 3.13797 0.01307 -3.13797 -3.12042 0.01173 0.01455 -3.12851 -3.13463 0.00550 -0.00975 3.13036 3.14130 -0.00177 -0.00378 3.13929 3.13927 -0.00084 0.88238 -3.11062 2.95478 -1.03821 -1.23087 1.05932 1.27238 -1.00584 -2.91870 1.08626 -0.85009 -3.12831 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000003 0.001356 0.000252 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.116648e-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 R43 R44 R45 R46 R47 R48 R49 1 2 2 3 3 4 4 5 5 7 7 9 11 11 11 11 12 12 13 13 14 14 15 15 16 16 17 20 20 21 21 22 22 23 23 24 24 25 28 28 28 28 32 32 32 32 36 36 37 2 3 4 5 6 7 8 9 11 9 10 36 12 20 37 38 13 14 15 41 16 40 17 18 17 19 39 21 22 23 42 24 43 25 26 25 27 44 29 30 31 36 33 34 35 36 37 38 38 1.0856 1.3917 1.3909 1.403 1.087 1.391 1.0858 1.4084 1.5912 1.3962 1.0861 1.4397 1.589 1.5889 1.7566 1.9161 1.4023 1.4052 1.3933 1.0864 1.3902 1.0874 1.3917 1.086 1.3944 1.086 1.086 1.4023 1.4021 1.3934 1.0874 1.3914 1.0879 1.392 1.086 1.3937 1.0861 1.0859 1.0905 1.0944 1.1028 1.4607 1.102 1.0944 1.0925 1.457 2.6874 1.9256 0.7788 -DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0031|-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 = -0.0001|-DE/DX = 0.0005|-DE/DX = -0.0009 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 1 1 3 2 2 5 2 2 7 3 3 9 4 4 9 5 5 7 5 5 5 5 12 12 12 20 20 11 11 13 12 12 15 12 12 16 13 13 17 14 14 17 15 15 16 11 11 21 20 20 23 20 20 24 21 21 25 22 22 25 23 23 24 29 29 29 30 30 31 33 33 33 34 34 35 9 9 28 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 28 28 28 28 28 28 32 32 32 32 32 32 36 36 36 3 4 4 5 6 6 7 8 8 9 11 11 9 10 10 7 36 36 12 20 37 38 20 37 38 37 38 13 14 14 15 41 41 16 40 40 17 18 18 17 19 19 16 39 39 21 22 22 23 42 42 24 43 43 25 26 26 25 27 27 24 44 44 30 31 36 31 36 36 34 35 36 35 36 36 28 32 32 120.081 120.3285 119.586 122.0699 119.0935 118.8339 119.645 120.4318 119.9232 117.3815 118.087 124.4549 120.6456 119.6416 119.7104 120.6586 118.6252 120.7018 117.9411 117.6612 105.1438 86.9527 118.9687 88.4425 110.9853 99.7093 94.9925 121.5925 121.0368 117.3601 121.4795 119.3009 119.218 121.6091 119.0797 119.3112 119.9759 119.9643 120.0597 119.8596 120.0852 120.0548 119.7121 120.173 120.1149 119.3299 123.2191 117.4004 121.5011 119.2303 119.267 121.5515 119.3001 119.147 119.9757 119.9311 120.091 119.9832 119.9743 120.0424 119.5805 120.2343 120.1851 108.3667 108.8417 109.8482 108.4566 109.2406 112.0079 107.6575 108.5695 113.5442 108.5086 108.8185 109.6174 113.2396 114.573 111.775 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-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 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 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 11 11 3 3 3 3 9 9 9 9 4 4 10 10 5 5 7 7 5 5 20 20 37 37 38 38 5 5 12 12 37 37 38 38 11 11 14 14 11 11 13 13 12 12 41 41 12 12 40 40 13 13 18 18 14 14 19 19 11 11 22 22 11 11 21 21 20 20 42 42 20 20 43 43 21 21 26 26 22 22 27 27 29 29 30 30 31 31 33 33 34 34 35 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 28 28 28 28 28 28 32 32 32 32 32 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 11 11 11 11 11 11 11 11 9 9 9 9 36 36 36 36 12 12 12 12 12 12 12 12 20 20 20 20 20 20 20 20 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 36 36 36 36 36 36 36 36 36 36 36 5 6 5 6 7 8 7 8 9 11 9 11 9 10 9 10 7 36 7 36 12 20 37 38 12 20 37 38 5 36 5 36 28 32 28 32 13 14 13 14 13 14 13 14 21 22 21 22 21 22 21 22 15 41 15 41 16 40 16 40 17 18 17 18 17 19 17 19 16 39 16 39 15 39 15 39 23 42 23 42 24 43 24 43 25 26 25 26 25 27 25 27 24 44 24 44 23 44 23 44 9 32 9 32 9 32 9 28 9 28 9 -179.7015 0.9049 1.0681 -178.3255 -179.7055 0.2442 -0.4771 179.4726 -0.546 176.4153 178.8491 -4.1896 -0.6054 179.9578 179.4446 0.0078 -0.5513 -179.1832 -177.2998 4.0682 45.945 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 (5D, 7F) 1 1 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 1 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 6 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 5 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 6 No pseudopotential on this center. 17 6 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 6 No pseudopotential on this center. 21 6 No pseudopotential on this center. 22 6 No pseudopotential on this center. 23 6 No pseudopotential on this center. 24 6 No pseudopotential on this center. 25 6 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 6 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 6 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 7 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. 41 1 No pseudopotential on this center. 42 1 No pseudopotential on this center. 43 1 No pseudopotential on this center. 44 1 No pseudopotential 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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 1 H 1S|2S|3PX|3PY|3PZ|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|5 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|6 H 1S|2S|3PX|3PY|3PZ|7 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|8 H 1S|2S|3PX|3PY|3PZ|9 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|10 H 1S|2S|3PX|3PY|3PZ|11 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|12 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|13 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|14 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|15 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|16 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 H 1S|2S|3PX|3PY|3PZ|19 H 1S|2S|3PX|3PY|3PZ|20 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|21 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|22 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|23 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|24 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|25 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|26 H 1S|2S|3PX|3PY|3PZ|27 H 1S|2S|3PX|3PY|3PZ|28 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|29 H 1S|2S|3PX|3PY|3PZ|30 H 1S|2S|3PX|3PY|3PZ|31 H 1S|2S|3PX|3PY|3PZ|32 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|33 H 1S|2S|3PX|3PY|3PZ|34 H 1S|2S|3PX|3PY|3PZ|35 H 1S|2S|3PX|3PY|3PZ|36 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|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|41 H 1S|2S|3PX|3PY|3PZ|42 H 1S|2S|3PX|3PY|3PZ|43 H 1S|2S|3PX|3PY|3PZ|44 H 1S|2S|3PX|3PY|3PZ 0.53281 0.32721 0.00747 0.00190 0.00265 1.99654 0.67761 0.74353 0.75559 0.56355 0.49127 0.24845 0.17674 0.43069 0.00290 0.00242 0.00621 0.01317 0.01021 1.99660 0.67828 0.75314 0.74592 0.55227 0.52122 0.20377 0.26629 0.43121 0.00278 0.00581 0.00305 0.01116 0.01330 1.99653 0.67860 0.75275 0.74745 0.55978 0.50380 0.20863 0.23966 0.42514 0.00276 0.00545 0.00377 0.01059 0.01274 1.99713 0.67300 0.75548 0.76028 0.54733 0.53141 0.12678 0.14957 0.39147 0.00261 0.00527 0.00409 0.01029 0.00891 0.53134 0.33125 0.00281 0.00675 0.00262 1.99654 0.67656 0.75729 0.73870 0.57336 0.48493 0.18340 0.23280 0.43932 0.00280 0.00583 0.00308 0.01012 0.01205 0.53292 0.32495 0.00367 0.00565 0.00271 1.99667 0.67850 0.67340 0.76656 0.59041 0.42675 0.09716 0.15603 0.40450 0.00388 0.00685 0.00664 0.01879 0.02042 0.53101 0.33682 0.00300 0.00650 0.00278 1.99704 0.55640 0.32664 0.61299 0.50124 0.42584 0.15612 0.17990 0.18832 0.01089 0.01210 0.01350 0.01013 0.01171 1.99702 0.66952 0.57265 0.76471 0.72335 0.53986 0.37467 0.14789 0.14374 0.00839 0.00506 0.00869 0.00534 0.00444 1.99659 0.68019 0.56993 0.75768 0.72038 0.51627 0.40209 0.19134 0.29293 0.00889 0.00365 0.00999 0.00631 0.00695 1.99658 0.67942 0.57374 0.74595 0.72971 0.51753 0.38882 0.25227 0.23114 0.00818 0.00517 0.01223 0.00596 0.00428 1.99654 0.67769 0.58817 0.74490 0.72801 0.49382 0.39769 0.24619 0.21878 0.00851 0.00517 0.01100 0.00603 0.00397 1.99654 0.67767 0.58583 0.75731 0.71814 0.49397 0.40971 0.17291 0.28139 0.00858 0.00374 0.00965 0.00612 0.00666 1.99652 0.67987 0.57901 0.74760 0.72865 0.50007 0.39784 0.23866 0.22957 0.00809 0.00509 0.01154 0.00525 0.00511 0.53304 0.32866 0.00257 0.00640 0.00303 0.53303 0.32882 0.00327 0.00189 0.00684 1.99709 0.67355 0.70135 0.58829 0.77200 0.51409 0.18967 0.31229 0.15027 0.00725 0.00820 0.00586 0.00540 0.00531 1.99673 0.67709 0.69688 0.60024 0.75542 0.52121 0.31906 0.38206 0.19381 0.01156 0.00915 0.00729 0.00309 0.00488 1.99662 0.67774 0.71060 0.59904 0.74373 0.51209 0.26463 0.37517 0.24432 0.00815 0.01161 0.00659 0.00458 0.00498 1.99654 0.67812 0.70726 0.60499 0.74695 0.49268 0.24979 0.38194 0.23091 0.00841 0.01053 0.00618 0.00483 0.00494 1.99654 0.67808 0.69953 0.60286 0.75689 0.49364 0.29774 0.38938 0.17642 0.01057 0.00929 0.00721 0.00331 0.00452 1.99652 0.67850 0.70919 0.60619 0.74312 0.49894 0.24628 0.36913 0.25390 0.00927 0.01011 0.00479 0.00566 0.00510 0.53296 0.32827 0.00332 0.00320 0.00546 0.53304 0.32867 0.00637 0.00370 0.00192 1.99646 0.65817 0.71611 0.71733 0.64983 0.55745 0.32705 0.32623 0.20710 0.01116 0.00741 0.01196 0.01205 0.00271 0.52377 0.32091 0.00287 0.00429 0.00450 0.52965 0.32925 0.00685 0.00234 0.00161 0.52782 0.35707 0.00229 0.00655 0.00189 1.99636 0.65672 0.71648 0.69515 0.67357 0.55819 0.32978 0.28838 0.25049 0.01175 0.00715 0.00868 0.01478 0.00342 0.52837 0.35200 0.00227 0.00682 0.00177 0.52913 0.32552 0.00679 0.00218 0.00180 0.52837 0.31953 0.00286 0.00243 0.00552 1.99719 0.75210 0.77810 0.97043 0.75078 0.85656 0.38247 0.61572 0.34905 0.00922 0.00853 0.00901 0.00859 0.00478 0.53041 0.45691 0.00088 0.00654 0.00132 0.47468 0.40957 0.00083 0.01164 0.00084 0.53314 0.32643 0.00293 0.00568 0.00337 0.53156 0.33841 0.00251 0.00677 0.00289 0.53034 0.33756 0.00333 0.00188 0.00721 0.53087 0.33789 0.00642 0.00387 0.00197 0.53279 0.33741 0.00326 0.00323 0.00557 0.53304 0.32743 0.00296 0.00251 0.00654 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 41 42 43 44 H C C C C H C H C H B C C C C C C H H C C C C C C H H C H H H C H H H N H H H H H H H H 0.127961 -0.118884 -0.184802 -0.147638 0.036380 0.125232 -0.116774 0.130094 0.153449 0.119889 -0.002810 0.034658 -0.163207 -0.150990 -0.126470 -0.128222 -0.132873 0.126298 0.126159 0.069373 -0.178463 -0.159852 -0.124063 -0.125999 -0.136685 0.126784 0.126300 -0.201003 0.143655 0.130289 0.104380 -0.210904 0.108762 0.134592 0.141286 -0.492533 0.003936 0.102440 0.128456 0.117856 0.119692 0.118994 0.117741 0.127515 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 73 74 75 76 77 78 79 80 81 82 O O O O O V V V V V -0.321815 -0.318496 -0.315231 -0.312933 -0.293689 0.031642 0.062165 0.067743 0.071435 0.077170 1.145894 1.128963 1.169008 1.176444 1.558191 1.183716 1.276343 1.361227 1.318858 1.354393 8.489471253944D+02 0.8408 -1.7905 0.3764 2.0136 -115.5098 -126.5641 -124.0364 -6.6146 -0.8562 0.1569 6.5270 -4.5273 -1.9996 -6.6146 -0.8562 0.1569 -1571.1517 -832.9018 134.1868 -557.8498 -310.4918 32.8056 -539.4567 -270.5667 67.8900 -19.9174 -15830.6101 -7749.5828 -2685.4244 -3767.6333 1071.7988 -3690.0822 397.4738 1092.6932 253.2855 -4144.1522 -3138.6838 -1810.3923 -131.4718 370.8686 -1180.8832 0 -854.6919934 3.577E-9 4.348E-4 4.8526365,-3.3659691,-1.4866674,-4.9177835,-0.6365828,0.1166319 C01[X(C20H22B1N1)] 0.3307796 -0.7044463 0.1480915 -0.000000443 -0.000002107 0.000000321 -0.000003120 0.000005953 -0.000000256 -0.000003825 0.000000262 0.000001888 0.000007193 0.000000580 0.000000295 0.000012841 -0.000002688 -0.000007307 0.000003895 0.000001385 -0.000001408 -0.000007079 -0.000002614 0.000001194 -0.000002367 0.000000634 -0.000001136 0.000004643 0.000001661 -0.000000110 -0.000004147 0.000000570 -0.000000975 -0.002704154 0.000221851 -0.001924839 0.000005229 -0.000031371 0.000033073 0.000003654 0.000017687 -0.000017950 0.000004578 0.000012962 -0.000015250 0.000000871 0.000002023 -0.000003023 -0.000001366 0.000008555 0.000001382 -0.000000818 -0.000009502 0.000000209 -0.000000134 -0.000001479 0.000000326 -0.000000082 0.000000055 -0.000000523 0.000020568 0.000007824 0.000004127 -0.000002708 -0.000002350 0.000002046 -0.000004424 -0.000003871 -0.000014829 0.000005650 -0.000003159 -0.000008992 0.000001820 0.000002089 0.000002872 -0.000004336 -0.000003771 0.000002919 -0.000001922 0.000001063 0.000000984 0.000000996 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AuxInfo=1/0/N:28,32,17,25,15,16,23,24,2,4,13,14,21,22,3,7,12,20,5,9,11,36;37;38/E:(1,2)(3,4)(5,6,7,8)(11,12,13,14)(17,18);;/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3;;/rA:44nHC3C3C3C3HC3HC3HBC3C3C3C3C3C3HHC3C3C3C3C3C3HHCHHHCHHHNH0H0HHHHHH/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s7;s5;s11;s12;s12;s13;s14;s15s16;s15;s16;s11;s20;s20;s21;s22;s23s24;s23;s24;;s28;s28;s28;;s32;s32;s32;s9s28s32;;;s17;s14;s13;s21;s22;s25;/rC:.3471,.3637,.2215;1.4281,.2647,.207;2.2296,1.3908,.0441;2.0214,-.9831,.3667;3.6299,1.3103,.013;1.7582,2.3655,-.0526;3.408,-1.0927,.3519;1.4095,-1.8695,.5034;4.209,.0356,.1657;3.8712,-2.067,.4774;4.451,2.6447,-.2647;4.0324,3.9555,.5299;4.1406,5.2296,-.0457;3.5137,3.8778,1.8336;3.7475,6.3751,.6432;3.1295,5.0155,2.5339;3.244,6.2702,1.9364;3.8349,7.349,.1708;2.737,4.9272,3.5427;5.1568,2.7954,-1.6803;4.5211,2.2875,-2.8223;6.3748,3.4652,-1.8639;5.0728,2.4427,-4.0924;6.9423,3.6115,-3.1259;6.2895,3.1011,-4.2465;4.5569,2.0419,-4.96;7.893,4.1246,-3.2371;6.1815,-.4895,-1.1379;5.7706,.14,-1.9279;7.2693,-.3693,-1.1319;5.9479,-1.5432,-1.3644;6.1986,-.8642,1.2484;6.0265,-1.9474,1.1409;7.2803,-.7022,1.2875;5.7642,-.5353,2.1953;5.6444,-.0756,.1558;5.8706,2.5324,.7637;5.9416,1.7805,.5737;2.94,7.1613,2.4777;3.4118,2.903,2.3046;4.5328,5.3258,-1.0543;3.5799,1.7539,-2.7131;6.8929,3.8746,-.9993;6.7284,3.2152,-5.2331; Gaussian 16 GINC-IRENE3818 ZOUBRITL Me_Ph-TS1 DZ ES64L-G16RevC.01 14-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 0 0 0 0 265.0316999999999 AuxInfo=1/0/N:28,32,17,25,15,16,23,24,2,4,13,14,21,22,3,7,12,20,5,9,11,36;37;38/E:(1,2)(3,4)(5,6,7,8)(11,12,13,14)(17,18);;/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3;;/rA:44nHC3C3C3C3HC3HC3HBC3C3C3C3C3C3HHC3C3C3C3C3C3HHCHHHCHHHNH0H0HHHHHH/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s7;s5;s11;s12;s12;s13;s14;s15s16;s15;s16;s11;s20;s20;s21;s22;s23s24;s23;s24;;s28;s28;s28;;s32;s32;s32;s9s28s32;;;s17;s14;s13;s21;s22;s25;/rC:.3471,.3637,.2215;1.4281,.2647,.207;2.2296,1.3908,.0441;2.0214,-.9831,.3667;3.6299,1.3103,.013;1.7582,2.3655,-.0526;3.408,-1.0927,.3519;1.4095,-1.8695,.5034;4.209,.0356,.1657;3.8712,-2.067,.4774;4.451,2.6447,-.2647;4.0324,3.9555,.5299;4.1406,5.2296,-.0457;3.5137,3.8778,1.8336;3.7475,6.3751,.6432;3.1295,5.0155,2.5339;3.244,6.2702,1.9364;3.8349,7.349,.1708;2.737,4.9272,3.5427;5.1568,2.7954,-1.6803;4.5211,2.2875,-2.8223;6.3748,3.4652,-1.8639;5.0728,2.4427,-4.0924;6.9423,3.6115,-3.1258;6.2895,3.1011,-4.2465;4.5569,2.0419,-4.96;7.893,4.1246,-3.2371;6.1815,-.4895,-1.1379;5.7706,.14,-1.9279;7.2693,-.3693,-1.1319;5.9479,-1.5432,-1.3644;6.1986,-.8642,1.2484;6.0265,-1.9474,1.1409;7.2803,-.7022,1.2875;5.7642,-.5353,2.1953;5.6444,-.0756,.1558;5.8706,2.5324,.7637;5.9416,1.7805,.5737;2.94,7.1613,2.4777;3.4118,2.903,2.3046;4.5328,5.3258,-1.0543;3.5799,1.7539,-2.7131;6.8929,3.8746,-.9993;6.7284,3.2152,-5.2331; NProcShared=64 Mem=60GB OldChk=Me_Ph-TS1_init_DZ.chk Chk=Me_Ph-TS1_DZ.chk # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSym 1/5=1,6=300,8=6,10=4,11=1,18=20,26=3,29=2002,38=1/1,3 2/9=110,12=2,15=1,40=1/2 3/5=7,11=2,14=-4,16=1,17=8,25=1,30=1,70=2201,71=2,72=13,74=-58,116=-2,140=1/1,2,3 4/5=101/1 5/5=2,7=300,38=6,53=13/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10 10/6=1,13=1,31=1/2 6/28=1,96=20/1 7/10=1,25=1,30=1/1,2,3,16 1/5=1,6=300,8=6,10=4,11=1,18=20,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=7,6=1,11=2,14=-2,16=1,17=8,25=1,30=1,70=2205,71=1,72=13,74=-58,82=7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=300,38=5,53=13/2 7/30=1/1,2,3,16 1/5=1,6=300,8=6,11=1,18=20,26=3/3(-5) 2/9=110,15=1/2 6/19=2,28=1,96=20/1 99/9=1/99 Me_Ph-TS1 DZ Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "Me_Ph-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 R43 R44 R45 R46 R47 R48 R49 1 2 2 3 3 4 4 5 5 7 7 9 11 11 11 11 12 12 13 13 14 14 15 15 16 16 17 20 20 21 21 22 22 23 23 24 24 25 28 28 28 28 32 32 32 32 36 36 37 2 3 4 5 6 7 8 9 11 9 10 36 12 20 37 38 13 14 15 41 16 40 17 18 17 19 39 21 22 23 42 24 43 25 26 25 27 44 29 30 31 36 33 34 35 36 37 38 38 1.0856 1.3917 1.3909 1.403 1.087 1.391 1.0858 1.4084 1.5912 1.3962 1.0861 1.4397 1.589 1.5889 1.7566 1.9161 1.4023 1.4052 1.3933 1.0864 1.3902 1.0874 1.3917 1.086 1.3944 1.086 1.086 1.4023 1.4021 1.3934 1.0874 1.3914 1.0879 1.392 1.086 1.3937 1.0861 1.0859 1.0905 1.0944 1.1028 1.4607 1.102 1.0944 1.0925 1.457 2.6874 1.9256 0.7788 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 1 1 3 2 2 5 2 2 7 3 3 9 4 4 9 5 5 7 5 5 5 5 12 12 12 20 20 11 11 13 12 12 15 12 12 16 13 13 17 14 14 17 15 15 16 11 11 21 20 20 23 20 20 24 21 21 25 22 22 25 23 23 24 29 29 29 30 30 31 33 33 33 34 34 35 9 9 28 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 28 28 28 28 28 28 32 32 32 32 32 32 36 36 36 3 4 4 5 6 6 7 8 8 9 11 11 9 10 10 7 36 36 12 20 37 38 20 37 38 37 38 13 14 14 15 41 41 16 40 40 17 18 18 17 19 19 16 39 39 21 22 22 23 42 42 24 43 43 25 26 26 25 27 27 24 44 44 30 31 36 31 36 36 34 35 36 35 36 36 28 32 32 120.081 120.3285 119.586 122.0699 119.0935 118.8339 119.645 120.4318 119.9232 117.3815 118.087 124.4549 120.6456 119.6416 119.7104 120.6586 118.6252 120.7018 117.9411 117.6612 105.1438 86.9527 118.9687 88.4425 110.9853 99.7093 94.9925 121.5925 121.0368 117.3601 121.4795 119.3009 119.218 121.6091 119.0797 119.3112 119.9759 119.9643 120.0597 119.8596 120.0852 120.0548 119.7121 120.173 120.1149 119.3299 123.2191 117.4004 121.5011 119.2303 119.267 121.5515 119.3001 119.147 119.9757 119.9311 120.091 119.9832 119.9743 120.0424 119.5805 120.2343 120.1851 108.3667 108.8417 109.8482 108.4566 109.2406 112.0079 107.6575 108.5695 113.5442 108.5086 108.8185 109.6174 113.2396 114.573 111.775 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 11 11 3 3 3 3 9 9 9 9 4 4 10 10 5 5 7 7 5 5 20 20 37 37 38 38 5 5 12 12 37 37 38 38 11 11 14 14 11 11 13 13 12 12 41 41 12 12 40 40 13 13 18 18 14 14 19 19 11 11 22 22 11 11 21 21 20 20 42 42 20 20 43 43 21 21 26 26 22 22 27 27 29 29 30 30 31 31 33 33 34 34 35 35 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 28 28 28 28 28 28 32 32 32 32 32 32 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 11 11 11 11 11 11 11 11 9 9 9 9 36 36 36 36 12 12 12 12 12 12 12 12 20 20 20 20 20 20 20 20 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 36 36 36 36 36 36 36 36 36 36 36 36 5 6 5 6 7 8 7 8 9 11 9 11 9 10 9 10 7 36 7 36 12 20 37 38 12 20 37 38 5 36 5 36 28 32 28 32 13 14 13 14 13 14 13 14 21 22 21 22 21 22 21 22 15 41 15 41 16 40 16 40 17 18 17 18 17 19 17 19 16 39 16 39 15 39 15 39 23 42 23 42 24 43 24 43 25 26 25 26 25 27 25 27 24 44 24 44 23 44 23 44 9 32 9 32 9 32 9 28 9 28 9 28 -179.7015 0.9049 1.0681 -178.3255 -179.7055 0.2442 -0.4771 179.4726 -0.546 176.4153 178.8491 -4.1896 -0.6054 179.9578 179.4446 0.0078 -0.5513 -179.1832 -177.2998 4.0682 45.945 -107.8201 142.3567 158.1377 -137.3276 68.9073 -40.9159 -25.1349 1.1325 179.7359 -179.4311 -0.8277 -98.7383 131.4488 82.6304 -47.1825 -146.5611 32.2262 6.8542 -174.3585 107.0951 -74.1177 115.4494 -65.7633 36.2218 -146.434 -117.2673 60.077 149.1091 -33.5466 125.3932 -57.2626 178.6766 -0.8591 -0.1534 -179.6891 -179.2509 0.7838 -0.414 179.6207 0.5234 -179.5268 -179.9405 0.0093 0.6087 -179.6417 -179.4261 0.3236 -0.3276 179.7795 179.7226 -0.1703 -0.2276 179.6654 -179.9773 -0.0843 177.3458 -3.1177 -0.1518 179.3847 -178.0317 2.4028 -0.6396 179.795 0.7492 -179.7932 -178.7871 0.6705 0.8321 -179.2521 -179.6018 0.314 -0.5573 179.3574 179.986 -0.0993 -0.2177 179.8676 179.8665 -0.0482 50.5457 -178.2394 169.2839 -59.5013 -70.5344 60.6804 72.8946 -57.6372 -167.2346 62.2336 -48.712 -179.2438 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 10 out of a maximum of 264 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.00363 0.00151 0.00236 0.00353 0.00387 0.00543 0.00782 0.01100 0.01197 0.01258 0.01608 0.01755 0.01772 0.01793 0.01799 0.01803 0.01821 0.02136 0.02183 0.02192 0.02233 0.02436 0.02501 0.02526 0.02540 0.02571 0.02579 0.02684 0.02713 0.02741 0.02817 0.02852 0.02874 0.02912 0.02928 0.03052 0.03248 0.03866 0.04419 0.06262 0.06274 0.06342 0.06360 0.06630 0.08345 0.11124 0.11131 0.11209 0.11732 0.11755 0.11956 0.12265 0.12309 0.12415 0.12479 0.12525 0.12893 0.13034 0.13076 0.13134 0.13595 0.14542 0.14726 0.15891 0.16256 0.16651 0.17107 0.17617 0.18299 0.18617 0.19093 0.19174 0.19277 0.19497 0.19543 0.19554 0.19594 0.19677 0.20176 0.20770 0.21363 0.24660 0.25760 0.26211 0.27506 0.28382 0.28728 0.29542 0.31812 0.32114 0.34174 0.34265 0.34567 0.35087 0.35979 0.36081 0.36208 0.36231 0.36320 0.36444 0.36460 0.36490 0.36502 0.36552 0.36648 0.36716 0.36720 0.36791 0.36879 0.37414 0.38161 0.41694 0.42498 0.42593 0.42827 0.42994 0.44911 0.48036 0.48286 0.48445 0.48650 0.48743 0.48799 0.52227 0.52391 0.52420 2.110195360e-08 -1.11717868e-07 Linear search 1 2 0.00037914 0.00000011 0.00000006 0.00000003 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 R43 R44 R45 R46 R47 R48 R49 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 2.05167 2.63036 2.62993 2.64846 2.05408 2.62872 2.05167 2.65727 3.01799 2.63655 2.05258 2.72396 3.01908 3.01815 3.02504 3.36021 2.64845 2.65421 2.63359 2.05317 2.62782 2.05533 2.62989 2.05253 2.63477 2.05256 2.05235 2.64893 2.64937 2.63344 2.05497 2.62998 2.05664 2.63066 2.05254 2.63331 2.05257 2.05200 2.06115 2.06761 2.08175 2.76449 2.08056 2.06751 2.06406 2.75562 4.90647 3.41175 1.51090 2.09526 2.09781 2.09005 2.12668 2.08169 2.07474 2.08901 2.10121 2.09296 2.04823 2.08824 2.14585 2.09848 2.09103 2.09364 2.11372 2.05282 2.11650 2.04288 2.03666 1.86340 1.49803 2.06324 1.58227 2.01353 1.76377 1.68546 2.12445 2.11095 2.04765 2.12057 2.08190 2.08070 2.12316 2.07869 2.08133 2.09478 2.09322 2.09518 2.09234 2.09549 2.09534 2.08782 2.09822 2.09714 2.09067 2.14454 2.04741 2.12120 2.08084 2.08111 2.12310 2.08235 2.07773 2.09489 2.09279 2.09547 2.09383 2.09404 2.09532 2.08587 2.09909 2.09822 1.89371 1.90146 1.91417 1.89583 1.90671 1.95103 1.88178 1.89635 1.97621 1.89609 1.89990 1.91188 1.97383 2.00167 1.95421 -3.13772 0.01720 0.01602 -3.11224 -3.13718 0.00401 -0.00776 3.13343 -0.00670 3.09153 3.12161 -0.06334 -0.00940 -3.14128 3.13260 0.00072 -0.01075 -3.13404 -3.10744 0.05246 0.78818 -1.80026 2.52704 2.82024 -2.39931 1.29544 -0.66044 -0.36724 0.01892 3.14154 -3.13240 -0.00978 -1.71864 2.29458 1.44129 -0.82868 -2.52259 0.60177 0.05724 -3.10158 1.85375 -1.30507 2.03746 -1.12136 0.62400 -2.55449 -1.95781 1.14689 2.63619 -0.54229 2.17078 -1.00770 3.12261 -0.01236 -0.00235 -3.13732 -3.13124 0.00750 -0.00614 3.13260 0.00798 -3.13402 -3.14023 0.00096 0.00897 -3.13722 -3.12977 0.00723 -0.00513 3.13863 3.13687 -0.00255 -0.00318 3.13625 -3.14017 -0.00075 3.10500 -0.04634 -0.00172 3.13012 -3.11335 0.03293 -0.00779 3.13849 0.00929 -3.14008 -3.12255 0.01126 0.00973 -3.13176 -3.13654 0.00516 -0.00736 3.13235 -3.14116 -0.00146 -0.00195 3.14152 3.13953 -0.00017 0.87659 -3.11287 2.95008 -1.03938 -1.23431 1.05942 1.26468 -1.01487 -2.92589 1.07775 -0.85492 -3.13447 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00002 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 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 -0.00006 0.00008 0.00001 -0.00031 -0.00032 0.00037 0.00035 0.00010 0.00008 0.00010 0.00009 -0.00004 -0.00014 -0.00070 -0.00080 -0.00068 -0.00078 -0.00031 -0.00041 -0.00000 0.00000 0.00001 0.00002 0.00000 0.00003 -0.00001 0.00002 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00010 -0.00008 -0.00000 0.00001 0.00009 0.00010 -0.00001 0.00000 0.00002 0.00001 -0.00000 -0.00001 0.00002 0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00006 0.00001 -0.00005 0.00002 -0.00006 0.00002 0.00012 0.00002 0.00011 0.00002 0.00011 0.00001 -0.00000 -0.00001 -0.00001 0.00003 -0.00000 -0.00001 -0.00000 0.00004 -0.00006 0.00000 -0.00000 -0.00000 -0.00013 -0.00009 0.00186 0.00283 0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00049 -0.00054 0.00011 0.00000 0.00001 -0.00001 0.00004 -0.00003 -0.00001 -0.00001 0.00001 0.00000 -0.00004 -0.00017 0.00020 0.00003 -0.00001 -0.00001 -0.00001 0.00009 -0.00008 0.00008 0.00013 -0.00041 -0.00021 0.00014 0.00009 -0.00032 -0.00030 -0.00008 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00002 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00002 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00006 0.00001 0.00000 0.00002 -0.00001 0.00002 -0.00001 0.00002 0.00001 0.00001 0.00000 -0.00005 -0.00004 -0.00002 -0.00001 -0.00003 -0.00003 -0.00002 -0.00002 0.00003 0.00011 0.00004 0.00011 0.00039 -0.00028 0.00030 -0.00008 0.00039 -0.00028 0.00030 -0.00008 0.00000 -0.00007 0.00000 -0.00007 0.00001 -0.00006 0.00008 0.00001 -0.00031 -0.00032 0.00037 0.00035 0.00010 0.00008 0.00010 0.00009 -0.00004 -0.00014 -0.00070 -0.00080 -0.00068 -0.00078 -0.00031 -0.00041 -0.00000 0.00000 0.00001 0.00002 0.00000 0.00003 -0.00001 0.00002 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00010 -0.00008 -0.00000 0.00001 0.00009 0.00010 -0.00001 0.00000 0.00002 0.00001 -0.00000 -0.00001 0.00002 0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00006 0.00001 -0.00005 0.00002 -0.00006 0.00002 0.00012 0.00002 0.00011 0.00002 0.00011 0.00001 2.05167 2.63035 2.62992 2.64849 2.05408 2.62871 2.05167 2.65731 3.01792 2.63656 2.05258 2.72396 3.01895 3.01806 3.02690 3.36304 2.64846 2.65422 2.63359 2.05317 2.62781 2.05533 2.62989 2.05253 2.63478 2.05256 2.05235 2.64894 2.64938 2.63344 2.05497 2.62998 2.05664 2.63065 2.05254 2.63331 2.05257 2.05200 2.06114 2.06761 2.08174 2.76448 2.08055 2.06751 2.06406 2.75563 4.90598 3.41121 1.51101 2.09526 2.09782 2.09004 2.12672 2.08166 2.07473 2.08900 2.10122 2.09296 2.04820 2.08807 2.14605 2.09851 2.09101 2.09362 2.11371 2.05291 2.11642 2.04296 2.03679 1.86299 1.49782 2.06338 1.58237 2.01321 1.76347 1.68538 2.12446 2.11096 2.04765 2.12057 2.08190 2.08070 2.12317 2.07868 2.08134 2.09478 2.09323 2.09518 2.09234 2.09550 2.09534 2.08782 2.09822 2.09714 2.09066 2.14456 2.04741 2.12120 2.08084 2.08110 2.12309 2.08233 2.07775 2.09489 2.09279 2.09548 2.09383 2.09404 2.09531 2.08588 2.09909 2.09821 1.89372 1.90146 1.91418 1.89584 1.90670 1.95102 1.88179 1.89636 1.97621 1.89609 1.89989 1.91188 1.97389 2.00169 1.95421 -3.13770 0.01719 0.01605 -3.11225 -3.13716 0.00401 -0.00774 3.13343 -0.00675 3.09149 3.12160 -0.06335 -0.00942 -3.14130 3.13259 0.00071 -0.01072 -3.13393 -3.10740 0.05257 0.78857 -1.80054 2.52734 2.82017 -2.39892 1.29516 -0.66015 -0.36732 0.01892 3.14147 -3.13240 -0.00985 -1.71863 2.29452 1.44137 -0.82866 -2.52290 0.60145 0.05761 -3.10123 1.85385 -1.30499 2.03756 -1.12127 0.62395 -2.55463 -1.95852 1.14609 2.63551 -0.54307 2.17047 -1.00811 3.12261 -0.01236 -0.00234 -3.13730 -3.13124 0.00754 -0.00616 3.13262 0.00798 -3.13402 -3.14024 0.00095 0.00898 -3.13720 -3.12979 0.00721 -0.00513 3.13863 3.13687 -0.00255 -0.00318 3.13624 -3.14018 -0.00075 3.10490 -0.04642 -0.00173 3.13014 -3.11327 0.03303 -0.00781 3.13849 0.00931 -3.14007 -3.12255 0.01126 0.00975 -3.13174 -3.13654 0.00516 -0.00737 3.13234 -3.14117 -0.00146 -0.00196 3.14151 3.13953 -0.00018 0.87653 -3.11286 2.95003 -1.03936 -1.23436 1.05944 1.26480 -1.01484 -2.92578 1.07777 -0.85481 -3.13445 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000048 0.000005 0.001735 0.000379 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.530754e-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 R43 R44 R45 R46 R47 R48 R49 1 2 2 3 3 4 4 5 5 7 7 9 11 11 11 11 12 12 13 13 14 14 15 15 16 16 17 20 20 21 21 22 22 23 23 24 24 25 28 28 28 28 32 32 32 32 36 36 37 2 3 4 5 6 7 8 9 11 9 10 36 12 20 37 38 13 14 15 41 16 40 17 18 17 19 39 21 22 23 42 24 43 25 26 25 27 44 29 30 31 36 33 34 35 36 37 38 38 1.0857 1.3919 1.3917 1.4015 1.087 1.3911 1.0857 1.4062 1.597 1.3952 1.0862 1.4415 1.5976 1.5971 1.6008 1.7781 1.4015 1.4045 1.3936 1.0865 1.3906 1.0876 1.3917 1.0862 1.3943 1.0862 1.0861 1.4018 1.402 1.3936 1.0874 1.3917 1.0883 1.3921 1.0862 1.3935 1.0862 1.0859 1.0907 1.0941 1.1016 1.4629 1.101 1.0941 1.0923 1.4582 2.5964 1.8054 0.7995 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 3 2 2 5 2 2 7 3 3 9 4 4 9 5 5 7 5 5 5 5 12 12 12 20 20 11 11 13 12 12 15 12 12 16 13 13 17 14 14 17 15 15 16 11 11 21 20 20 23 20 20 24 21 21 25 22 22 25 23 23 24 29 29 29 30 30 31 33 33 33 34 34 35 9 9 28 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 28 28 28 28 28 28 32 32 32 32 32 32 36 36 36 3 4 4 5 6 6 7 8 8 9 11 11 9 10 10 7 36 36 12 20 37 38 20 37 38 37 38 13 14 14 15 41 41 16 40 40 17 18 18 17 19 19 16 39 39 21 22 22 23 42 42 24 43 43 25 26 26 25 27 27 24 44 44 30 31 36 31 36 36 34 35 36 35 36 36 28 32 32 120.0495 120.1956 119.7512 121.8498 119.2718 118.8741 119.6915 120.3905 119.918 117.3552 119.6471 122.9481 120.234 119.8071 119.9566 121.1071 117.6177 121.2666 117.0483 116.692 106.7651 85.8308 118.2151 90.6575 115.367 101.0563 96.5699 121.7223 120.9488 117.322 121.4995 119.2839 119.2156 121.6483 119.1001 119.2515 120.0223 119.9329 120.0448 119.8821 120.063 120.0544 119.6232 120.2192 120.1575 119.7868 122.8732 117.308 121.5356 119.2234 119.2387 121.6446 119.31 119.0449 120.0286 119.9081 120.0618 119.9677 119.9795 120.0528 119.5118 120.2692 120.2189 108.5016 108.9459 109.6738 108.623 109.2463 111.7859 107.8181 108.6527 113.2288 108.6377 108.8564 109.5428 113.0921 114.6873 111.9681 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 11 11 3 3 3 3 9 9 9 9 4 4 10 10 5 5 7 7 5 5 20 20 37 37 38 38 5 5 12 12 37 37 38 38 11 11 14 14 11 11 13 13 12 12 41 41 12 12 40 40 13 13 18 18 14 14 19 19 11 11 22 22 11 11 21 21 20 20 42 42 20 20 43 43 21 21 26 26 22 22 27 27 29 29 30 30 31 31 33 33 34 34 35 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 28 28 28 28 28 28 32 32 32 32 32 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 11 11 11 11 11 11 11 11 9 9 9 9 36 36 36 36 12 12 12 12 12 12 12 12 20 20 20 20 20 20 20 20 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 36 36 36 36 36 36 36 36 36 36 36 5 6 5 6 7 8 7 8 9 11 9 11 9 10 9 10 7 36 7 36 12 20 37 38 12 20 37 38 5 36 5 36 28 32 28 32 13 14 13 14 13 14 13 14 21 22 21 22 21 22 21 22 15 41 15 41 16 40 16 40 17 18 17 18 17 19 17 19 16 39 16 39 15 39 15 39 23 42 23 42 24 43 24 43 25 26 25 26 25 27 25 27 24 44 24 44 23 44 23 44 9 32 9 32 9 32 9 28 9 28 9 -179.7782 0.9855 0.9181 -178.3182 -179.747 0.2295 -0.4444 179.5322 -0.384 177.1317 178.8552 -3.629 -0.5383 -179.9819 179.485 0.0414 -0.616 -179.5673 -178.0431 3.0056 45.1594 -103.1474 144.7887 161.5881 -137.4701 74.2231 -37.8407 -21.0413 1.084 179.9968 -179.4733 -0.5604 -98.4709 131.4699 82.5796 -47.4796 -144.534 34.4788 3.2795 -177.7077 106.2121 -74.775 116.738 -64.2491 35.7524 -146.3613 -112.1745 65.7118 151.0425 -31.0712 124.3768 -57.737 178.9126 -0.7081 -0.1345 -179.7552 -179.4068 0.4299 -0.3519 179.4847 0.4571 -179.5662 -179.9219 0.0547 0.5141 -179.7494 -179.3223 0.4141 -0.2938 179.8305 179.7295 -0.1461 -0.1821 179.6936 -179.9186 -0.0429 177.9033 -2.6551 -0.0988 179.3427 -178.3821 1.8866 -0.4466 179.822 0.5325 -179.9131 -178.9089 0.6454 0.5576 -179.4364 -179.7104 0.2956 -0.4218 179.4702 -179.9754 -0.0835 -0.1119 179.9961 179.8821 -0.0099 50.2252 -178.354 169.0272 -59.552 -70.7205 60.7003 72.4609 -58.1475 -167.6412 61.7504 -48.9833 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 (5D, 7F) 1 1 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 1 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 6 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 5 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 6 No pseudopotential on this center. 17 6 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 6 No pseudopotential on this center. 21 6 No pseudopotential on this center. 22 6 No pseudopotential on this center. 23 6 No pseudopotential on this center. 24 6 No pseudopotential on this center. 25 6 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 6 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 6 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 7 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. 41 1 No pseudopotential on this center. 42 1 No pseudopotential on this center. 43 1 No pseudopotential on this center. 44 1 No pseudopotential on this center. 44 44 44 1.00e+00 60 F 0.000000 1.085627 0.000000 2.151739 1.391701 0.000000 2.153635 1.390896 2.404757 0.000000 3.422899 2.445135 1.403002 2.823519 0.000000 2.464429 2.142288 1.086962 3.384972 2.149614 0.000000 3.392141 2.404830 2.766036 1.390952 2.436904 3.852780 0.000000 2.489049 2.154841 3.393126 1.085767 3.909265 4.285559 2.149507 0.000000 3.876224 2.790630 2.402034 2.421539 1.408447 3.388597 1.396178 3.403085 0.000000 4.288667 3.388003 3.852148 2.146799 3.417635 4.938851 1.086120 2.469743 2.152229 0.000000 4.720274 3.876115 2.569498 4.411633 1.591167 2.715499 3.928865 5.497183 2.655438 4.804890 0.000000 5.155316 4.528586 3.172359 5.334832 2.725095 2.835370 5.089740 6.388376 3.940757 6.024881 1.589001 0.000000 6.175683 5.663157 4.289131 6.577160 3.952859 3.725468 6.376998 7.626178 5.198796 7.320307 2.612687 1.402324 0.000000 4.997504 4.477693 3.322126 5.292164 3.149613 2.987736 5.187669 6.263314 4.245909 6.108000 2.608072 1.405211 2.398416 0.000000 6.919282 6.550229 5.244588 7.562951 5.105149 4.529667 7.481107 8.570825 6.374174 8.444600 3.903202 2.438923 1.393292 2.776346 0.000000 5.893044 5.556889 4.488601 6.473634 4.509331 3.948780 6.492193 7.381424 5.619034 7.412270 3.898683 2.440260 2.779001 1.390160 2.409358 0.000000 6.798545 6.508035 5.330946 7.521288 5.333798 4.627196 7.533254 8.466122 6.552682 8.487160 4.409826 2.820966 2.411597 2.409810 1.391718 1.394420 0.000000 7.807809 7.482036 6.171994 8.529447 6.044234 5.403538 8.454413 9.538089 7.323012 9.421086 4.764447 3.418195 2.152258 3.862343 1.086020 3.395182 2.151854 0.000000 6.129243 5.880395 5.000405 6.747666 5.132088 4.521782 6.846202 7.562801 6.123646 7.720242 4.758608 3.420388 3.865022 2.150732 3.394731 1.086031 2.154242 4.294208 0.000000 5.715143 4.885571 3.676282 5.319578 2.721007 3.792709 4.722832 6.369635 3.452913 5.472750 1.588912 2.737742 3.103210 4.027249 4.494333 5.176736 5.367876 5.090140 6.138387 0.000000 5.512534 4.778556 3.777777 5.207230 3.128564 3.912960 4.768663 6.166300 3.754592 5.501971 2.583355 3.776081 4.063305 5.022115 5.414507 6.169944 6.335558 5.920210 7.117929 1.402251 0.000000 7.092353 6.245098 5.012664 6.611769 3.962409 5.079702 5.872506 7.662782 4.535689 6.508081 2.632807 3.384922 3.377940 4.693343 4.653578 5.681232 5.666789 5.067050 6.678495 1.402137 2.396239 0.000000 6.727881 6.042512 5.128483 6.397749 4.496490 5.226180 5.917986 7.289492 4.967123 6.531776 3.883114 4.973653 5.001160 6.293495 6.296532 7.369148 7.371689 6.616599 8.362057 2.439228 1.393418 2.776188 0.000000 8.077700 7.260467 6.098349 7.584429 5.110715 6.154044 6.834869 8.592148 5.576062 7.393249 3.915003 4.685147 4.467086 6.035077 5.661286 6.967201 6.809767 5.873056 7.992818 2.437966 2.776195 1.391398 2.407345 0.000000 7.922639 7.177117 6.149573 7.495257 5.331325 6.217931 6.858268 8.431061 5.761356 7.407547 4.409371 5.351506 5.176352 6.728710 6.410152 7.721693 7.585974 6.601689 8.753641 2.821657 2.411931 2.411751 1.391981 1.393687 0.000000 6.883807 6.296444 5.557116 6.629746 5.111261 5.658654 6.273918 7.419852 5.515407 6.849686 4.734983 5.837502 5.872383 7.114208 7.129343 8.187725 8.195338 7.416995 9.161506 3.418212 2.152043 3.862217 1.086050 3.393794 2.152448 0.000000 9.113014 8.279794 7.093292 8.576259 6.054528 7.132440 7.759946 9.589436 6.470807 8.264893 4.782550 5.396645 5.048429 6.704582 6.107976 7.535923 7.278926 6.203151 8.555393 3.417230 3.862228 2.150696 3.393210 1.086063 2.153479 4.293668 0.000000 6.051131 4.997228 4.533276 4.451328 3.327838 5.375340 3.205647 5.231728 2.421964 3.230400 3.685117 5.211334 6.169762 5.917750 7.497912 7.287121 7.985862 8.286195 7.944393 3.483442 3.647672 4.025396 4.307654 4.620434 4.750425 4.863705 5.350264 0.000000 5.838192 4.840512 4.241744 4.536912 3.117569 4.956703 3.507050 5.382311 2.613976 3.776808 3.283415 4.860044 5.665971 5.763089 7.041254 7.117148 7.674382 7.753761 7.877026 2.736582 2.640586 3.380220 3.236398 3.854707 3.796388 3.779402 4.700549 1.090502 0.000000 7.091223 6.026089 5.466250 5.492091 4.168578 6.246274 4.199399 6.265966 3.348587 4.125427 4.216521 5.651824 6.505105 6.398147 7.812870 7.718348 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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 1 H 1S|2S|3PX|3PY|3PZ|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|5 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|6 H 1S|2S|3PX|3PY|3PZ|7 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 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1S|2S|3PX|3PY|3PZ|27 H 1S|2S|3PX|3PY|3PZ|28 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|29 H 1S|2S|3PX|3PY|3PZ|30 H 1S|2S|3PX|3PY|3PZ|31 H 1S|2S|3PX|3PY|3PZ|32 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|33 H 1S|2S|3PX|3PY|3PZ|34 H 1S|2S|3PX|3PY|3PZ|35 H 1S|2S|3PX|3PY|3PZ|36 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|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|41 H 1S|2S|3PX|3PY|3PZ|42 H 1S|2S|3PX|3PY|3PZ|43 H 1S|2S|3PX|3PY|3PZ|44 H 1S|2S|3PX|3PY|3PZ 0.53281 0.32721 0.00747 0.00190 0.00265 1.99654 0.67761 0.74353 0.75559 0.56355 0.49127 0.24845 0.17674 0.43069 0.00290 0.00242 0.00621 0.01317 0.01021 1.99660 0.67828 0.75314 0.74592 0.55227 0.52122 0.20377 0.26629 0.43121 0.00278 0.00581 0.00305 0.01116 0.01330 1.99653 0.67860 0.75275 0.74745 0.55978 0.50380 0.20863 0.23966 0.42514 0.00276 0.00545 0.00377 0.01059 0.01274 1.99713 0.67300 0.75548 0.76028 0.54733 0.53141 0.12678 0.14957 0.39147 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1.99646 0.65817 0.71611 0.71733 0.64983 0.55745 0.32705 0.32623 0.20710 0.01116 0.00741 0.01196 0.01205 0.00271 0.52377 0.32091 0.00287 0.00429 0.00450 0.52965 0.32925 0.00685 0.00234 0.00161 0.52782 0.35707 0.00229 0.00655 0.00189 1.99636 0.65672 0.71648 0.69515 0.67357 0.55819 0.32978 0.28838 0.25049 0.01175 0.00715 0.00868 0.01478 0.00342 0.52837 0.35200 0.00227 0.00682 0.00177 0.52913 0.32552 0.00679 0.00218 0.00180 0.52837 0.31953 0.00286 0.00243 0.00552 1.99719 0.75210 0.77810 0.97043 0.75078 0.85656 0.38247 0.61572 0.34905 0.00922 0.00853 0.00901 0.00859 0.00478 0.53041 0.45691 0.00088 0.00654 0.00132 0.47468 0.40957 0.00083 0.01164 0.00084 0.53314 0.32643 0.00293 0.00568 0.00337 0.53156 0.33841 0.00251 0.00677 0.00289 0.53034 0.33756 0.00333 0.00188 0.00721 0.53087 0.33789 0.00642 0.00387 0.00197 0.53279 0.33741 0.00326 0.00323 0.00557 0.53304 0.32743 0.00296 0.00251 0.00654 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 41 42 43 44 H C C C C H C H C H B C C C C C C H H C C C C C C H H C H H H C H H H N H H H H H H H H 0.127961 -0.118884 -0.184802 -0.147638 0.036380 0.125232 -0.116774 0.130094 0.153449 0.119889 -0.002810 0.034658 -0.163207 -0.150990 -0.126470 -0.128222 -0.132873 0.126298 0.126159 0.069373 -0.178463 -0.159852 -0.124063 -0.125999 -0.136685 0.126784 0.126300 -0.201003 0.143655 0.130289 0.104380 -0.210903 0.108762 0.134592 0.141286 -0.492534 0.003936 0.102440 0.128456 0.117856 0.119692 0.118994 0.117741 0.127515 -0.00000 0.8408 -1.7905 0.3764 2.0136 -115.5098 -126.5641 -124.0364 -6.6146 -0.8562 0.1569 6.5270 -4.5273 -1.9996 -6.6146 -0.8562 0.1569 -1571.1517 -832.9018 134.1868 -557.8498 -310.4918 32.8056 -539.4567 -270.5668 67.8899 -19.9175 -15830.6107 -7749.5831 -2685.4246 -3767.6336 1071.7990 -3690.0824 397.4736 1092.6933 253.2856 -4144.1522 -3138.6839 -1810.3925 -131.4718 370.8685 -1180.8834 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111111111111111 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 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 129 vectors produced by pass 0 Test12= 2.63D-14 1.00D-09 XBig12= 7.39D-02 5.95D-02. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 2.63D-14 1.00D-09 XBig12= 8.64D-03 2.20D-02. 129 vectors produced by pass 2 Test12= 2.63D-14 1.00D-09 XBig12= 1.72D-04 1.92D-03. 129 vectors produced by pass 3 Test12= 2.63D-14 1.00D-09 XBig12= 1.32D-06 1.19D-04. 129 vectors produced by pass 4 Test12= 2.63D-14 1.00D-09 XBig12= 7.08D-09 7.82D-06. 129 vectors produced by pass 5 Test12= 2.63D-14 1.00D-09 XBig12= 3.64D-11 5.48D-07. 113 vectors produced by pass 6 Test12= 2.63D-14 1.00D-09 XBig12= 1.85D-13 3.87D-08. 19 vectors produced by pass 7 Test12= 2.63D-14 1.00D-09 XBig12= 8.95D-16 2.29D-09. 1 vectors produced by pass 8 Test12= 2.63D-14 1.00D-09 XBig12= 5.07D-16 1.48D-09. InvSVY: IOpt=1 It= 1 EMax= 7.77D-16 Solved reduced A of dimension 907 with 135 vectors. 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2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 8 H 1S 2S 3PX 3PY 3PZ 9 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 10 H 1S 2S 3PX 3PY 3PZ 11 B 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 12 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 13 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 14 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 15 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 16 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 H 1S 2S 3PX 3PY 3PZ 19 H 1S 2S 3PX 3PY 3PZ 20 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 21 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 22 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 23 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 24 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 25 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 26 H 1S 2S 3PX 3PY 3PZ 27 H 1S 2S 3PX 3PY 3PZ 28 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 29 H 1S 2S 3PX 3PY 3PZ 30 H 1S 2S 3PX 3PY 3PZ 31 H 1S 2S 3PX 3PY 3PZ 32 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 33 H 1S 2S 3PX 3PY 3PZ 34 H 1S 2S 3PX 3PY 3PZ 35 H 1S 2S 3PX 3PY 3PZ 36 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 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 41 H 1S 2S 3PX 3PY 3PZ 42 H 1S 2S 3PX 3PY 3PZ 43 H 1S 2S 3PX 3PY 3PZ 44 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 1 H 1S|2S|3PX|3PY|3PZ|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|5 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|6 H 1S|2S|3PX|3PY|3PZ|7 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|8 H 1S|2S|3PX|3PY|3PZ|9 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|10 H 1S|2S|3PX|3PY|3PZ|11 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|12 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|13 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|14 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|15 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|16 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 H 1S|2S|3PX|3PY|3PZ|19 H 1S|2S|3PX|3PY|3PZ|20 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|21 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|22 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|23 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|24 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|25 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|26 H 1S|2S|3PX|3PY|3PZ|27 H 1S|2S|3PX|3PY|3PZ|28 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|29 H 1S|2S|3PX|3PY|3PZ|30 H 1S|2S|3PX|3PY|3PZ|31 H 1S|2S|3PX|3PY|3PZ|32 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|33 H 1S|2S|3PX|3PY|3PZ|34 H 1S|2S|3PX|3PY|3PZ|35 H 1S|2S|3PX|3PY|3PZ|36 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|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|41 H 1S|2S|3PX|3PY|3PZ|42 H 1S|2S|3PX|3PY|3PZ|43 H 1S|2S|3PX|3PY|3PZ|44 H 1S|2S|3PX|3PY|3PZ 0.53287 0.32728 0.00748 0.00190 0.00264 1.99655 0.67777 0.74380 0.75520 0.56255 0.49190 0.24854 0.17687 0.42998 0.00292 0.00242 0.00625 0.01319 0.01016 1.99660 0.67815 0.75363 0.74547 0.55382 0.52193 0.20716 0.26338 0.42997 0.00274 0.00574 0.00308 0.01119 0.01326 1.99652 0.67819 0.75188 0.74672 0.56191 0.50433 0.20840 0.24044 0.42594 0.00281 0.00543 0.00372 0.01056 0.01271 1.99712 0.67367 0.75772 0.75939 0.54345 0.52461 0.13083 0.15656 0.38603 0.00265 0.00531 0.00422 0.01031 0.00903 0.53125 0.33081 0.00280 0.00673 0.00263 1.99654 0.67659 0.75756 0.73807 0.57378 0.48291 0.18609 0.23251 0.43827 0.00276 0.00592 0.00316 0.01007 0.01208 0.53290 0.32521 0.00369 0.00564 0.00271 1.99666 0.67794 0.66868 0.76933 0.59619 0.42274 0.09216 0.15568 0.40950 0.00390 0.00672 0.00672 0.01900 0.01978 0.53095 0.33622 0.00298 0.00649 0.00281 1.99699 0.54755 0.35713 0.60357 0.51249 0.41534 0.15885 0.18640 0.19973 0.01101 0.01376 0.01345 0.01052 0.01222 1.99702 0.66987 0.57215 0.76329 0.72014 0.54062 0.36669 0.15295 0.14788 0.00841 0.00507 0.00862 0.00541 0.00472 1.99659 0.67948 0.57495 0.75708 0.71746 0.51643 0.40319 0.19127 0.29407 0.00870 0.00377 0.00992 0.00638 0.00696 1.99658 0.67856 0.57996 0.74400 0.72672 0.51763 0.39005 0.25114 0.23478 0.00809 0.00513 0.01214 0.00604 0.00438 1.99654 0.67763 0.59034 0.74432 0.72564 0.49391 0.39471 0.24615 0.22203 0.00845 0.00519 0.01090 0.00615 0.00407 1.99654 0.67757 0.58804 0.75735 0.71521 0.49390 0.40767 0.17368 0.28318 0.00839 0.00385 0.00958 0.00619 0.00680 1.99652 0.67910 0.58408 0.74650 0.72605 0.49937 0.39789 0.23792 0.23263 0.00803 0.00508 0.01139 0.00530 0.00523 0.53322 0.33059 0.00257 0.00638 0.00304 0.53321 0.33096 0.00334 0.00189 0.00676 1.99710 0.67370 0.70601 0.57725 0.77414 0.51532 0.17886 0.32025 0.15228 0.00740 0.00856 0.00559 0.00537 0.00533 1.99668 0.67697 0.70335 0.59388 0.75608 0.51841 0.31112 0.39261 0.19180 0.01161 0.00931 0.00713 0.00330 0.00454 1.99661 0.67707 0.71603 0.59401 0.74398 0.51142 0.26065 0.38626 0.24152 0.00816 0.01225 0.00612 0.00452 0.00484 1.99654 0.67813 0.71313 0.59688 0.74852 0.49320 0.24424 0.39003 0.22880 0.00842 0.01106 0.00582 0.00477 0.00488 1.99654 0.67800 0.70504 0.59520 0.75860 0.49346 0.29084 0.39728 0.17533 0.01056 0.00950 0.00718 0.00348 0.00423 1.99651 0.67796 0.71618 0.59949 0.74373 0.49857 0.23684 0.38145 0.25292 0.00944 0.01023 0.00451 0.00554 0.00518 0.53312 0.32967 0.00352 0.00306 0.00540 0.53317 0.33023 0.00649 0.00356 0.00193 1.99645 0.65808 0.71511 0.71908 0.64938 0.55984 0.32374 0.32790 0.20848 0.01097 0.00757 0.01148 0.01206 0.00273 0.52326 0.31645 0.00284 0.00419 0.00456 0.52940 0.32680 0.00684 0.00235 0.00162 0.52758 0.35059 0.00225 0.00660 0.00190 1.99635 0.65673 0.71798 0.69738 0.67097 0.55965 0.33018 0.29035 0.24654 0.01159 0.00737 0.00869 0.01434 0.00334 0.52805 0.34640 0.00226 0.00685 0.00176 0.52892 0.32308 0.00679 0.00220 0.00179 0.52810 0.31663 0.00294 0.00244 0.00545 1.99722 0.75136 0.77843 0.96527 0.75371 0.86479 0.38341 0.61926 0.35515 0.00926 0.00890 0.00878 0.00849 0.00490 0.53478 0.42766 0.00137 0.00679 0.00169 0.46081 0.38777 0.00120 0.01426 0.00087 0.53325 0.32874 0.00298 0.00567 0.00334 0.53194 0.34194 0.00253 0.00673 0.00289 0.53041 0.33980 0.00339 0.00188 0.00715 0.53102 0.34077 0.00658 0.00370 0.00199 0.53320 0.34056 0.00347 0.00311 0.00546 0.53311 0.32901 0.00283 0.00257 0.00662 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 41 42 43 44 H C C C C H C H C H B C C C C C C H H C C C C C C H H C H H H C H H H N H H H H H H H H 0.127851 -0.118082 -0.186143 -0.149552 0.039112 0.125781 -0.116312 0.129850 0.154984 0.120558 -0.039006 0.037153 -0.166241 -0.155188 -0.126012 -0.127966 -0.135097 0.124195 0.123840 0.072841 -0.176783 -0.163425 -0.124392 -0.125241 -0.138552 0.125225 0.124614 -0.202875 0.148689 0.132994 0.111075 -0.211462 0.114679 0.137216 0.144451 -0.508936 0.027710 0.135083 0.126018 0.113971 0.117378 0.115946 0.114198 0.125853 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 73 74 75 76 77 78 79 80 81 82 O O O O O V V V V V -0.320508 -0.316434 -0.312952 -0.310233 -0.296782 0.043398 0.063087 0.068025 0.073158 0.078210 1.121002 1.128720 1.185928 1.175084 1.488160 1.208662 1.286167 1.365664 1.315340 1.348397 8.489400595944D+02 1.2350 -2.4733 0.5937 2.8275 -111.3601 -130.1299 -124.9847 -9.4615 1.0250 -0.0009 10.7982 -7.9717 -2.8265 -9.4615 1.0250 -0.0009 -1538.9480 -855.0870 135.9673 -573.3504 -322.7589 45.2409 -545.3783 -273.6769 65.7133 -18.3659 -15597.8568 -7838.1774 -2722.1564 -3828.9230 1132.5673 -3792.2517 393.8995 1093.0183 257.1082 -4208.4421 -3177.4041 -1822.7556 -108.1625 364.3375 -1201.1964 0 -854.6914389 5.342E-9 1.158E-5 8.0281857,-5.9267625,-2.1014233,-7.0344113,0.7620741,-0.0007043 C01 [X(C20H22B1N1)] 0.4858888 -0.9730677 0.2335765 -0.000000296 0.000000565 0.000000171 0.000000286 0.000001115 -0.000000255 -0.000002584 -0.000001848 0.000004106 0.000000488 0.000001239 -0.000000096 0.000007109 0.000008595 0.000004708 0.000000141 -0.000000273 0.000000040 0.000002011 -0.000001672 0.000000166 -0.000000218 0.000000625 -0.000000025 -0.000013588 -0.000005014 -0.000003230 -0.000002017 -0.000000067 -0.000000086 -0.000014954 0.000021468 -0.000011068 -0.000000250 -0.000001311 -0.000001055 -0.000000836 -0.000000564 0.000001599 0.000000022 0.000002387 -0.000000870 0.000001249 0.000000334 0.000001130 0.000001275 -0.000000151 0.000000271 0.000000691 0.000001107 0.000000333 0.000001042 0.000000472 0.000000384 0.000000690 0.000000308 0.000000660 0.000005613 -0.000002628 0.000003710 0.000000196 0.000004651 -0.000002081 -0.000000622 0.000001231 -0.000001886 -0.000000649 0.000001275 -0.000000807 -0.000000839 0.000000622 -0.000000081 0.000000255 -0.000001109 -0.000000738 -0.000000279 0.000000164 -0.000000252 0.000000363 -0.000000468 -0.000000241 0.000003849 -0.000002466 -0.000008045 0.000002395 -0.000007037 0.000003224 -0.000001181 -0.000000315 0.000000235 -0.000001777 0.000002791 0.000002043 0.000005021 -0.000001585 0.000008514 -0.000000471 0.000003077 -0.000002821 -0.000001323 -0.000000104 -0.000000536 -0.000000639 -0.000000263 -0.000001392 -0.000000293 0.000005513 -0.000002480 -0.000015464 0.000071345 0.000006734 0.000024307 -0.000100411 -0.000000904 0.000001034 0.000000271 0.000000434 0.000000504 -0.000000282 0.000000528 0.000000506 0.000000080 0.000000027 -0.000000235 -0.000000109 -0.000000112 -0.000000442 -0.000001348 0.000000269 -0.000000093 -0.000000209 -0.000000229 265.0316999999999 AuxInfo=1/0/N:28,32,17,25,15,16,23,24,2,4,13,14,21,22,3,7,12,20,5,9,11,36;37;38/E:(1,2)(3,4)(5,6,7,8)(11,12,13,14)(17,18);;/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3;;/rA:44nHC3C3C3C3HC3HC3HBC3C3C3C3C3C3HHC3C3C3C3C3C3HHCHHHCHHHNH0H0HHHHHH/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s7;s5;s11;s12;s12;s13;s14;s15s16;s15;s16;s11;s20;s20;s21;s22;s23s24;s23;s24;;s28;s28;s28;;s32;s32;s32;s9s28s32;;;s17;s14;s13;s21;s22;s25;/rC:.3574,.3528,.1318;1.4388,.2569,.1472;2.2407,1.3848,-.0023;2.0284,-.9903,.3306;3.6398,1.304,.0071;1.7719,2.3587,-.1175;3.4149,-1.1002,.3538;1.4128,-1.8758,.4558;4.2124,.0318,.1828;3.8771,-2.0728,.4965;4.5088,2.6214,-.2374;4.0662,3.94,.5485;4.1793,5.2133,-.026;3.5265,3.8624,1.8429;3.7711,6.3585,.6552;3.1252,4.9996,2.5355;3.2456,6.2544,1.9397;3.8638,7.3321,.1829;2.7148,4.9101,3.5371;5.1663,2.789,-1.6833;4.4746,2.3444,-2.8186;6.4072,3.4086,-1.8878;4.9945,2.5114,-4.1007;6.9411,3.5706,-3.1628;6.2332,3.1219,-4.2761;4.4352,2.158,-4.9621;7.9092,4.0465,-3.2894;6.2187,-.4666,-1.0815;5.8065,.1524,-1.8795;7.3034,-.3255,-1.0578;6.0062,-1.5245,-1.3034;6.1983,-.8283,1.3125;6.0374,-1.9125,1.2085;7.277,-.6537,1.3666;5.7435,-.4959,2.2483;5.651,-.0566,.2029;5.8141,2.4904,.68;5.8523,1.714,.493;2.929,7.145,2.4746;3.4177,2.8878,2.3131;4.5889,5.3099,-1.0277;3.514,1.8498,-2.6952;6.9707,3.7689,-1.0293;6.6459,3.2463,-5.2727; Gaussian 16 GINC-IRENE3818 ZOUBRITL Me_Ph-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 0 0 0 0 265.0316999999999 AuxInfo=1/0/N:28,32,17,25,15,16,23,24,2,4,13,14,21,22,3,7,12,20,5,9,11,36;37;38/E:(1,2)(3,4)(5,6,7,8)(11,12,13,14)(17,18);;/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3;;/rA:44nHC3C3C3C3HC3HC3HBC3C3C3C3C3C3HHC3C3C3C3C3C3HHCHHHCHHHNH0H0HHHHHH/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s7;s5;s11;s12;s12;s13;s14;s15s16;s15;s16;s11;s20;s20;s21;s22;s23s24;s23;s24;;s28;s28;s28;;s32;s32;s32;s9s28s32;;;s17;s14;s13;s21;s22;s25;/rC:.3574,.3528,.1318;1.4388,.2569,.1472;2.2407,1.3848,-.0023;2.0284,-.9903,.3306;3.6398,1.304,.0071;1.7719,2.3587,-.1175;3.4149,-1.1002,.3538;1.4128,-1.8758,.4558;4.2124,.0318,.1828;3.8771,-2.0728,.4965;4.5088,2.6214,-.2374;4.0662,3.94,.5485;4.1793,5.2133,-.026;3.5265,3.8624,1.8429;3.7711,6.3585,.6552;3.1252,4.9996,2.5355;3.2456,6.2544,1.9397;3.8638,7.3321,.1829;2.7148,4.9101,3.5371;5.1663,2.789,-1.6833;4.4746,2.3445,-2.8186;6.4072,3.4086,-1.8878;4.9945,2.5114,-4.1007;6.9411,3.5706,-3.1628;6.2332,3.1219,-4.2761;4.4352,2.158,-4.9621;7.9092,4.0465,-3.2894;6.2187,-.4666,-1.0815;5.8065,.1524,-1.8795;7.3034,-.3255,-1.0578;6.0062,-1.5245,-1.3034;6.1983,-.8283,1.3125;6.0374,-1.9125,1.2085;7.277,-.6537,1.3666;5.7435,-.4959,2.2483;5.651,-.0566,.2029;5.8141,2.4904,.68;5.8523,1.714,.493;2.929,7.145,2.4746;3.4177,2.8878,2.3131;4.5889,5.3099,-1.0277;3.514,1.8498,-2.6952;6.9707,3.7689,-1.0293;6.6459,3.2463,-5.2727; Me_Ph-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 R43 R44 R45 R46 R47 R48 R49 1 2 2 3 3 4 4 5 5 7 7 9 11 11 11 11 12 12 13 13 14 14 15 15 16 16 17 20 20 21 21 22 22 23 23 24 24 25 28 28 28 28 32 32 32 32 36 36 37 2 3 4 5 6 7 8 9 11 9 10 36 12 20 37 38 13 14 15 41 16 40 17 18 17 19 39 21 22 23 42 24 43 25 26 25 27 44 29 30 31 36 33 34 35 36 37 38 38 1.0857 1.3919 1.3917 1.4015 1.087 1.3911 1.0857 1.4062 1.597 1.3952 1.0862 1.4415 1.5976 1.5971 1.6008 1.7781 1.4015 1.4045 1.3936 1.0865 1.3906 1.0876 1.3917 1.0862 1.3943 1.0862 1.0861 1.4018 1.402 1.3936 1.0874 1.3917 1.0883 1.3921 1.0862 1.3935 1.0862 1.0859 1.0907 1.0941 1.1016 1.4629 1.101 1.0941 1.0923 1.4582 2.5964 1.8054 0.7995 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 1 1 3 2 2 5 2 2 7 3 3 9 4 4 9 5 5 7 5 5 5 5 12 12 12 20 20 11 11 13 12 12 15 12 12 16 13 13 17 14 14 17 15 15 16 11 11 21 20 20 23 20 20 24 21 21 25 22 22 25 23 23 24 29 29 29 30 30 31 33 33 33 34 34 35 9 9 28 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 28 28 28 28 28 28 32 32 32 32 32 32 36 36 36 3 4 4 5 6 6 7 8 8 9 11 11 9 10 10 7 36 36 12 20 37 38 20 37 38 37 38 13 14 14 15 41 41 16 40 40 17 18 18 17 19 19 16 39 39 21 22 22 23 42 42 24 43 43 25 26 26 25 27 27 24 44 44 30 31 36 31 36 36 34 35 36 35 36 36 28 32 32 120.0495 120.1956 119.7512 121.8498 119.2718 118.8741 119.6915 120.3905 119.918 117.3552 119.6471 122.9481 120.234 119.8071 119.9566 121.1071 117.6177 121.2666 117.0483 116.692 106.7651 85.8308 118.2151 90.6575 115.367 101.0563 96.5699 121.7223 120.9488 117.322 121.4995 119.2839 119.2156 121.6483 119.1001 119.2515 120.0223 119.9329 120.0448 119.8821 120.063 120.0544 119.6232 120.2192 120.1575 119.7868 122.8732 117.308 121.5356 119.2234 119.2387 121.6446 119.31 119.0449 120.0286 119.9081 120.0618 119.9677 119.9795 120.0528 119.5118 120.2692 120.2189 108.5016 108.9459 109.6738 108.623 109.2463 111.7859 107.8181 108.6527 113.2288 108.6377 108.8564 109.5428 113.0921 114.6873 111.9681 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 11 11 3 3 3 3 9 9 9 9 4 4 10 10 5 5 7 7 5 5 20 20 37 37 38 38 5 5 12 12 37 37 38 38 11 11 14 14 11 11 13 13 12 12 41 41 12 12 40 40 13 13 18 18 14 14 19 19 11 11 22 22 11 11 21 21 20 20 42 42 20 20 43 43 21 21 26 26 22 22 27 27 29 29 30 30 31 31 33 33 34 34 35 35 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 28 28 28 28 28 28 32 32 32 32 32 32 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 11 11 11 11 11 11 11 11 9 9 9 9 36 36 36 36 12 12 12 12 12 12 12 12 20 20 20 20 20 20 20 20 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 36 36 36 36 36 36 36 36 36 36 36 36 5 6 5 6 7 8 7 8 9 11 9 11 9 10 9 10 7 36 7 36 12 20 37 38 12 20 37 38 5 36 5 36 28 32 28 32 13 14 13 14 13 14 13 14 21 22 21 22 21 22 21 22 15 41 15 41 16 40 16 40 17 18 17 18 17 19 17 19 16 39 16 39 15 39 15 39 23 42 23 42 24 43 24 43 25 26 25 26 25 27 25 27 24 44 24 44 23 44 23 44 9 32 9 32 9 32 9 28 9 28 9 28 -179.7782 0.9855 0.9181 -178.3182 -179.747 0.2295 -0.4444 179.5322 -0.384 177.1317 178.8552 -3.629 -0.5383 -179.9819 179.485 0.0414 -0.616 -179.5673 -178.0431 3.0056 45.1594 -103.1474 144.7887 161.5881 -137.4701 74.2231 -37.8407 -21.0413 1.084 179.9968 -179.4733 -0.5604 -98.4709 131.4699 82.5796 -47.4796 -144.534 34.4788 3.2795 -177.7077 106.2121 -74.775 116.738 -64.2491 35.7524 -146.3613 -112.1745 65.7118 151.0425 -31.0712 124.3768 -57.737 178.9126 -0.7081 -0.1345 -179.7552 -179.4068 0.4299 -0.3519 179.4847 0.4571 -179.5662 -179.9219 0.0547 0.5141 -179.7494 -179.3223 0.4141 -0.2938 179.8305 179.7295 -0.1461 -0.1821 179.6936 -179.9186 -0.0429 177.9033 -2.6551 -0.0988 179.3427 -178.3821 1.8866 -0.4466 179.822 0.5325 -179.9131 -178.9089 0.6454 0.5576 -179.4364 -179.7104 0.2956 -0.4218 179.4702 -179.9754 -0.0835 -0.1119 179.9961 179.8821 -0.0099 50.2252 -178.354 169.0272 -59.552 -70.7205 60.7003 72.4609 -58.1475 -167.6412 61.7504 -48.9833 -179.5917 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.00338 0.00139 0.00325 0.00340 0.00381 0.00541 0.00777 0.01061 0.01166 0.01267 0.01725 0.01758 0.01777 0.01794 0.01797 0.01804 0.01843 0.02130 0.02172 0.02187 0.02280 0.02475 0.02502 0.02523 0.02529 0.02574 0.02579 0.02676 0.02721 0.02751 0.02804 0.02849 0.02881 0.02923 0.02925 0.03221 0.03330 0.04337 0.05988 0.06262 0.06292 0.06327 0.06348 0.06649 0.09011 0.11116 0.11122 0.11197 0.11724 0.11756 0.11883 0.12253 0.12316 0.12408 0.12468 0.12520 0.12811 0.13040 0.13055 0.13147 0.13415 0.13986 0.14705 0.14818 0.16127 0.16379 0.17027 0.17592 0.17742 0.18586 0.18966 0.19062 0.19248 0.19462 0.19505 0.19540 0.19569 0.19601 0.19673 0.20391 0.20966 0.23972 0.25351 0.25578 0.27050 0.28463 0.28647 0.29525 0.32127 0.32378 0.34258 0.34347 0.34650 0.35100 0.35733 0.35838 0.36133 0.36213 0.36276 0.36420 0.36435 0.36447 0.36464 0.36525 0.36616 0.36688 0.36707 0.36733 0.36847 0.37147 0.38013 0.41776 0.42500 0.42577 0.42797 0.42966 0.44708 0.47973 0.48353 0.48476 0.48709 0.48754 0.48817 0.52289 0.52378 0.52397 R15 R48 R16 R47 D26 1 -0.56778 -0.43808 -0.40479 -0.31921 0.14882 D48 A25 D22 D47 D28 Angle between quadratic step and forces= 71.51 degrees. 1 2 0.00046775 0.00000015 0.00000009 0.00000004 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 R43 R44 R45 R46 R47 R48 R49 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 2.05167 2.63036 2.62993 2.64846 2.05408 2.62872 2.05167 2.65727 3.01799 2.63655 2.05258 2.72396 3.01908 3.01815 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0.1786490 1 -854.691438880 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111111111111111 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 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 2.63D-14 1.00D-09 XBig12= 1.22D+02 3.62D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 2.63D-14 1.00D-09 XBig12= 8.73D+00 3.62D-01. 132 vectors produced by pass 2 Test12= 2.63D-14 1.00D-09 XBig12= 1.55D-01 4.55D-02. 132 vectors produced by pass 3 Test12= 2.63D-14 1.00D-09 XBig12= 1.65D-03 3.50D-03. 132 vectors produced by pass 4 Test12= 2.63D-14 1.00D-09 XBig12= 8.58D-06 2.62D-04. 132 vectors produced by pass 5 Test12= 2.63D-14 1.00D-09 XBig12= 3.58D-08 1.63D-05. 109 vectors produced by pass 6 Test12= 2.63D-14 1.00D-09 XBig12= 1.77D-10 8.84D-07. 17 vectors produced by pass 7 Test12= 2.63D-14 1.00D-09 XBig12= 7.51D-13 5.73D-08. 3 vectors produced by pass 8 Test12= 2.63D-14 1.00D-09 XBig12= 3.35D-15 4.72D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 921 with 135 vectors. Isotropic polarizability for W= 0.000000 255.12 Bohr**3. 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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 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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 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|24 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|25 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|26 H 1S|2S|3PX|3PY|3PZ|27 H 1S|2S|3PX|3PY|3PZ|28 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|29 H 1S|2S|3PX|3PY|3PZ|30 H 1S|2S|3PX|3PY|3PZ|31 H 1S|2S|3PX|3PY|3PZ|32 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|33 H 1S|2S|3PX|3PY|3PZ|34 H 1S|2S|3PX|3PY|3PZ|35 H 1S|2S|3PX|3PY|3PZ|36 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|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|41 H 1S|2S|3PX|3PY|3PZ|42 H 1S|2S|3PX|3PY|3PZ|43 H 1S|2S|3PX|3PY|3PZ|44 H 1S|2S|3PX|3PY|3PZ 0.53287 0.32727 0.00748 0.00190 0.00264 1.99655 0.67777 0.74380 0.75520 0.56255 0.49190 0.24854 0.17687 0.42998 0.00292 0.00242 0.00625 0.01319 0.01016 1.99660 0.67815 0.75363 0.74547 0.55382 0.52193 0.20716 0.26338 0.42997 0.00274 0.00574 0.00308 0.01119 0.01326 1.99652 0.67819 0.75188 0.74672 0.56191 0.50433 0.20840 0.24044 0.42594 0.00281 0.00543 0.00372 0.01056 0.01271 1.99712 0.67367 0.75772 0.75939 0.54345 0.52461 0.13083 0.15656 0.38603 0.00265 0.00531 0.00422 0.01031 0.00903 0.53125 0.33081 0.00280 0.00673 0.00263 1.99654 0.67660 0.75756 0.73807 0.57378 0.48291 0.18609 0.23251 0.43827 0.00276 0.00592 0.00316 0.01007 0.01208 0.53290 0.32521 0.00369 0.00564 0.00271 1.99666 0.67794 0.66868 0.76933 0.59619 0.42274 0.09216 0.15568 0.40950 0.00390 0.00672 0.00672 0.01900 0.01978 0.53095 0.33622 0.00298 0.00649 0.00281 1.99699 0.54755 0.35713 0.60357 0.51249 0.41534 0.15885 0.18640 0.19973 0.01101 0.01376 0.01345 0.01052 0.01222 1.99702 0.66987 0.57215 0.76329 0.72014 0.54062 0.36669 0.15295 0.14788 0.00841 0.00507 0.00862 0.00541 0.00472 1.99659 0.67948 0.57495 0.75708 0.71746 0.51643 0.40319 0.19127 0.29407 0.00870 0.00377 0.00992 0.00638 0.00696 1.99658 0.67856 0.57996 0.74400 0.72672 0.51763 0.39005 0.25114 0.23478 0.00809 0.00513 0.01214 0.00604 0.00438 1.99654 0.67763 0.59034 0.74432 0.72564 0.49391 0.39471 0.24615 0.22203 0.00845 0.00519 0.01090 0.00615 0.00407 1.99654 0.67757 0.58804 0.75735 0.71521 0.49390 0.40767 0.17368 0.28318 0.00839 0.00385 0.00958 0.00619 0.00680 1.99652 0.67910 0.58408 0.74650 0.72605 0.49937 0.39789 0.23792 0.23263 0.00803 0.00508 0.01139 0.00530 0.00523 0.53322 0.33059 0.00257 0.00638 0.00304 0.53321 0.33096 0.00334 0.00189 0.00676 1.99710 0.67370 0.70601 0.57725 0.77414 0.51532 0.17886 0.32025 0.15228 0.00740 0.00856 0.00559 0.00537 0.00533 1.99668 0.67697 0.70335 0.59388 0.75608 0.51841 0.31112 0.39261 0.19180 0.01161 0.00931 0.00713 0.00330 0.00454 1.99661 0.67707 0.71603 0.59401 0.74398 0.51142 0.26065 0.38626 0.24152 0.00816 0.01225 0.00612 0.00452 0.00484 1.99654 0.67813 0.71313 0.59688 0.74852 0.49320 0.24424 0.39003 0.22880 0.00842 0.01106 0.00582 0.00477 0.00488 1.99654 0.67800 0.70504 0.59520 0.75860 0.49346 0.29084 0.39728 0.17533 0.01056 0.00950 0.00718 0.00348 0.00423 1.99651 0.67796 0.71618 0.59949 0.74373 0.49857 0.23684 0.38145 0.25292 0.00944 0.01023 0.00451 0.00554 0.00518 0.53312 0.32967 0.00352 0.00306 0.00540 0.53317 0.33023 0.00649 0.00356 0.00193 1.99645 0.65808 0.71511 0.71908 0.64938 0.55984 0.32374 0.32790 0.20848 0.01097 0.00757 0.01148 0.01206 0.00273 0.52326 0.31645 0.00284 0.00419 0.00456 0.52940 0.32680 0.00684 0.00235 0.00162 0.52758 0.35059 0.00225 0.00660 0.00190 1.99635 0.65673 0.71798 0.69738 0.67097 0.55965 0.33018 0.29035 0.24654 0.01159 0.00737 0.00869 0.01434 0.00334 0.52805 0.34640 0.00226 0.00685 0.00176 0.52892 0.32308 0.00679 0.00220 0.00179 0.52810 0.31663 0.00294 0.00244 0.00545 1.99722 0.75136 0.77843 0.96527 0.75371 0.86479 0.38341 0.61926 0.35515 0.00926 0.00890 0.00878 0.00849 0.00490 0.53478 0.42766 0.00137 0.00679 0.00169 0.46081 0.38777 0.00120 0.01426 0.00087 0.53325 0.32874 0.00298 0.00567 0.00334 0.53194 0.34194 0.00253 0.00673 0.00289 0.53041 0.33980 0.00339 0.00188 0.00715 0.53102 0.34077 0.00658 0.00370 0.00199 0.53320 0.34056 0.00347 0.00311 0.00546 0.53311 0.32901 0.00283 0.00257 0.00662 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 41 42 43 44 H C C C C H C H C H B C C C C C C H H C C C C C C H H C H H H C H H H N H H H H H H H H 0.127851 -0.118082 -0.186142 -0.149552 0.039112 0.125781 -0.116312 0.129850 0.154984 0.120558 -0.039006 0.037153 -0.166241 -0.155189 -0.126012 -0.127966 -0.135097 0.124195 0.123840 0.072842 -0.176783 -0.163425 -0.124392 -0.125241 -0.138552 0.125225 0.124614 -0.202875 0.148689 0.132994 0.111075 -0.211462 0.114679 0.137216 0.144451 -0.508936 0.027710 0.135083 0.126018 0.113971 0.117378 0.115946 0.114198 0.125853 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 3 4 5 7 9 11 12 13 14 15 16 17 20 21 22 23 24 25 28 32 36 C C C C C C B C C C C C C C C C C C C C C N 0.009769 -0.060361 -0.019702 0.039112 0.004246 0.154984 0.123788 0.037153 -0.048863 -0.041217 -0.001817 -0.004126 -0.009079 0.072842 -0.060838 -0.049227 0.000833 -0.000627 -0.012699 0.189882 0.184884 -0.508936 0.00000 236.803 11.240 286.661 -39.125 0.356 241.903 243.466 12.882 267.708 -23.956 -3.133 237.644 -233.0717 -4.5047 -0.0004 0.0002 0.0005 3.8539 7.7564 29.1540 41.1890 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -233.0714 29.1131 41.1591 46.2071 57.4958 65.9632 72.4425 83.8093 128.0574 180.1170 203.1252 211.4756 226.4170 236.0600 256.7091 260.6554 276.5948 305.5326 359.0425 367.7006 411.8835 418.9665 458.9290 462.4836 492.6715 515.0528 546.0981 575.3263 586.8003 596.6622 625.8621 638.2711 640.9118 663.2948 667.4011 717.8721 728.4087 729.7889 768.6706 775.0364 781.3057 800.4450 810.1319 885.5645 887.9501 894.6919 904.7280 918.8997 931.5001 955.7867 961.8848 982.4672 988.1037 1003.7756 1009.9625 1015.9734 1022.2969 1023.5323 1024.7588 1025.8190 1069.6051 1073.1265 1081.0410 1084.9825 1117.2559 1118.6429 1124.8377 1131.3086 1175.8792 1190.6658 1192.4703 1192.7538 1196.7273 1204.9883 1216.1039 1223.4736 1226.2194 1252.5655 1254.5513 1275.8796 1307.3149 1328.4368 1335.5238 1337.9997 1354.8990 1369.0168 1372.1980 1459.1826 1483.7834 1486.8076 1490.1059 1494.8272 1497.1324 1509.8941 1514.8614 1531.9566 1540.4719 1547.5165 1549.9907 1653.7171 1657.6175 1659.3405 1685.0703 1687.0317 1688.8127 3005.4023 3012.0243 3110.2985 3114.2266 3164.4241 3181.8438 3184.8488 3195.0482 3195.6384 3201.7370 3202.8652 3208.1620 3209.7109 3212.2285 3217.0148 3220.1479 3220.4332 3230.3648 3230.7858 3232.7321 3486.6637 1.7833 3.8948 4.1850 4.6048 3.9842 4.4607 4.1868 2.6243 3.3423 2.9633 3.7220 3.1113 3.5329 1.5021 2.7420 1.3120 3.0901 3.1277 3.3485 2.8880 2.8729 2.8861 2.6751 2.6538 3.1780 3.0572 1.9130 2.7216 2.6346 2.1671 5.2365 6.1002 6.4003 3.0196 2.0039 3.7362 1.5395 1.5499 2.8106 1.7988 2.8529 1.9892 2.5842 1.2552 1.2497 2.0068 2.8410 2.0057 1.3497 1.5198 1.3974 1.3902 2.9579 1.3721 1.3710 1.2963 1.2800 5.9999 5.9703 1.2891 2.4696 2.1308 1.4955 2.1804 1.8414 1.6030 1.7278 1.4078 2.2255 1.6824 1.1166 1.1155 1.1471 1.4213 1.6448 1.1297 1.1516 3.2691 3.5100 1.8478 1.6025 3.3224 3.2684 6.1068 2.6860 1.7012 1.5883 1.1601 1.2856 2.1877 2.0708 1.5714 1.2270 1.0667 1.0813 1.1542 2.1969 2.2331 2.2444 6.1089 5.4179 5.5493 6.0789 5.7769 5.7626 1.0501 1.0492 1.0863 1.0880 1.1039 1.1016 1.0882 1.0866 1.0869 1.0864 1.0866 1.0895 1.0885 1.0910 1.0945 1.0935 1.0949 1.0994 1.0992 1.0990 1.0099 0.0571 0.0019 0.0042 0.0058 0.0078 0.0114 0.0129 0.0109 0.0323 0.0566 0.0905 0.0820 0.1067 0.0493 0.1065 0.0525 0.1393 0.1720 0.2543 0.2301 0.2872 0.2985 0.3320 0.3344 0.4545 0.4778 0.3361 0.5308 0.5345 0.4545 1.2085 1.4642 1.5490 0.7827 0.5259 1.1344 0.4813 0.4864 0.9784 0.6366 1.0261 0.7509 0.9993 0.5799 0.5805 0.9464 1.3701 0.9978 0.6900 0.8180 0.7617 0.7906 1.7015 0.8145 0.8240 0.7883 0.7882 3.7034 3.6939 0.7992 1.6646 1.4458 1.0297 1.5123 1.3543 1.1818 1.2880 1.0616 1.8130 1.4053 0.9355 0.9350 0.9680 1.2159 1.4332 0.9963 1.0202 3.0219 3.2549 1.7722 1.6136 3.4545 3.4347 6.4414 2.9051 1.8786 1.7620 1.4553 1.6676 2.8493 2.7091 2.0688 1.6204 1.4328 1.4620 1.5959 3.0716 3.1509 3.1769 9.8431 8.7711 9.0025 10.1697 9.6870 9.6835 5.5883 5.6084 6.1917 6.2172 6.5125 6.5712 6.5031 6.5352 6.5399 6.5616 6.5678 6.6068 6.6073 6.6326 6.6738 6.6806 6.6902 6.7592 6.7599 6.7666 7.2334 442.0997 0.0344 0.2017 0.2663 1.7726 0.2632 0.1543 4.2421 0.3139 20.4423 6.1411 11.8549 12.0312 0.2171 9.9379 4.5539 22.4379 1.6144 3.1689 2.6619 0.3781 0.6059 11.5291 41.4116 3.0031 24.9744 36.9781 37.0884 57.0456 44.9621 8.6453 0.3527 1.0503 7.1355 21.5962 1.6607 43.8252 45.3547 10.2185 28.9630 21.1298 13.6560 12.1170 0.8707 0.2799 11.1609 17.8920 16.2639 42.0878 2.3429 0.1116 0.4381 36.6376 0.7315 1.1188 0.3349 0.0448 0.3114 0.1434 0.0056 0.6858 3.0479 12.5378 5.0240 8.2810 2.0618 5.2160 10.7463 3.9661 12.1503 0.2889 0.1633 1.5817 55.1127 46.4221 7.4855 5.9453 116.0849 6.9628 54.5983 12.2636 4.4190 21.9626 14.0943 23.3347 0.8453 0.9220 0.8273 11.1861 13.2119 18.1949 13.0619 13.5966 10.1164 16.7014 3.0934 50.8355 1.3696 1.8303 10.9291 0.1674 1.7060 12.6202 3.5446 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Gaussian 16 GINC-IRENE3818 ZOUBRITL Me_Ph-TS1 ES64L-G16RevC.01 14-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 0 0 0 0 265.0316999999999 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NProcShared=64 Mem=60GB OldChk=Me_Ph-TS1_DZ.chk Chk=Me_Ph-TS1.chk # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSym 1/5=1,6=300,8=6,10=3,11=1,18=20,26=3,29=2,38=1/1,3 2/9=110,12=2,15=1,40=1/2 3/5=7,11=2,14=-4,16=1,17=8,25=1,30=1,70=2201,71=1,72=13,74=-58,116=-2/1,2,3 4/5=101/1 5/5=2,7=300,38=6,53=13/2 6/15=8,20=3,28=1,96=20/1,2 7/30=1/1,2,3,16 1/5=1,6=300,8=6,11=1,18=20,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=7,6=1,11=2,14=-2,16=1,17=8,25=1,30=1,70=2205,71=1,72=13,74=-58,82=7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=300,38=5,53=13/2 7/30=1/1,2,3,16 1/5=1,6=300,8=6,11=1,18=20,26=3/3(-5) 2/9=110,15=1/2 6/15=8,19=2,20=3,28=1,96=20/1,2 99/9=1/99 Me_Ph-TS1 Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "Me_Ph-TS1.chk" Charge = 0 Multiplicity = 1 Berny optimization. Berny optimization. saddle point Step number 6 out of a maximum of 264 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.00341 0.00151 0.00306 0.00342 0.00381 0.00536 0.00779 0.01062 0.01167 0.01267 0.01725 0.01758 0.01777 0.01794 0.01797 0.01804 0.01843 0.02130 0.02172 0.02187 0.02280 0.02474 0.02502 0.02523 0.02529 0.02574 0.02579 0.02676 0.02720 0.02751 0.02804 0.02849 0.02881 0.02923 0.02925 0.03220 0.03329 0.04335 0.05963 0.06261 0.06292 0.06327 0.06348 0.06648 0.09005 0.11116 0.11122 0.11196 0.11724 0.11756 0.11883 0.12253 0.12316 0.12408 0.12468 0.12520 0.12811 0.13040 0.13055 0.13147 0.13416 0.13986 0.14704 0.14816 0.16127 0.16379 0.17026 0.17592 0.17741 0.18585 0.18966 0.19062 0.19248 0.19462 0.19505 0.19540 0.19569 0.19601 0.19672 0.20390 0.20966 0.23970 0.25352 0.25577 0.27050 0.28463 0.28647 0.29528 0.32127 0.32378 0.34258 0.34347 0.34650 0.35100 0.35733 0.35838 0.36133 0.36212 0.36277 0.36420 0.36435 0.36447 0.36464 0.36525 0.36616 0.36688 0.36707 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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 2.04935 2.62583 2.62593 2.64545 2.05186 2.62437 2.04944 2.65382 3.01484 2.63404 2.04998 2.72077 3.01637 3.01362 3.09301 3.36359 2.64421 2.65040 2.63099 2.05086 2.62383 2.05302 2.62552 2.05006 2.63155 2.05007 2.04986 2.64433 2.64428 2.62972 2.05267 2.62654 2.05391 2.62674 2.05014 2.62961 2.05018 2.04957 2.05913 2.06562 2.08121 2.76221 2.07951 2.06559 2.06256 2.75367 5.02566 3.54650 1.49841 2.09567 2.09845 2.08899 2.12721 2.07931 2.07662 2.08849 2.10144 2.09325 2.05048 2.08040 2.15136 2.10210 2.08820 2.09285 2.10886 2.06104 2.11317 2.04698 2.04019 1.86689 1.51627 2.06105 1.56632 1.99942 1.76542 1.67408 2.12044 2.11344 2.04909 2.11952 2.08385 2.07980 2.12218 2.08063 2.08037 2.09493 2.09316 2.09510 2.09268 2.09559 2.09490 2.08790 2.09821 2.09708 2.08463 2.14899 2.04890 2.12051 2.08368 2.07895 2.12186 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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 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 2.04935 2.62583 2.62592 2.64545 2.05186 2.62437 2.04944 2.65382 3.01483 2.63404 2.04998 2.72077 3.01636 3.01361 3.09317 3.36372 2.64421 2.65040 2.63099 2.05086 2.62383 2.05302 2.62552 2.05006 2.63155 2.05007 2.04986 2.64434 2.64428 2.62972 2.05267 2.62654 2.05391 2.62674 2.05014 2.62961 2.05018 2.04957 2.05913 2.06562 2.08121 2.76221 2.07952 2.06559 2.06256 2.75367 5.02593 3.54683 1.49837 2.09567 2.09845 2.08899 2.12722 2.07931 2.07662 2.08849 2.10145 2.09325 2.05048 2.08038 2.15138 2.10211 2.08819 2.09284 2.10885 2.06106 2.11316 2.04699 2.04020 1.86688 1.51631 2.06106 1.56628 1.99936 1.76541 1.67406 2.12043 2.11344 2.04909 2.11952 2.08385 2.07980 2.12218 2.08063 2.08037 2.09493 2.09316 2.09510 2.09268 2.09559 2.09490 2.08790 2.09820 2.09708 2.08462 2.14899 2.04890 2.12051 2.08368 2.07895 2.12185 2.08517 2.07613 2.09510 2.09274 2.09530 2.09453 2.09384 2.09482 2.08534 2.09943 2.09842 1.89188 1.90080 1.91773 1.89542 1.90620 1.95078 1.88176 1.89585 1.97656 1.89446 1.89958 1.91387 1.97405 2.00043 1.95254 -3.13664 0.01483 0.01812 -3.11360 -3.13767 0.00383 -0.00927 3.13224 -0.00762 3.08873 3.12411 -0.06272 -0.00962 3.14118 3.13206 -0.00033 -0.01153 -3.13652 -3.10589 0.05230 0.76455 -1.83308 2.48797 2.79111 -2.42505 1.26051 -0.70162 -0.39849 0.02028 -3.13841 -3.13054 -0.00604 -1.72213 2.29448 1.43611 -0.83047 -2.48686 0.63174 0.10415 -3.06043 1.89348 -1.27110 2.05645 -1.10814 0.67208 -2.50965 -1.92106 1.18039 2.69118 -0.49056 2.23404 -0.94769 3.11539 -0.01839 -0.00403 -3.13781 -3.12622 0.01254 -0.00671 3.13205 0.01032 -3.13270 -3.13908 0.00109 0.01113 -3.13627 -3.12763 0.00816 -0.00583 3.13763 3.13719 -0.00254 -0.00468 3.13504 -3.14048 -0.00075 3.10118 -0.05073 -0.00256 3.12872 -3.11349 0.03694 -0.01127 3.13917 0.01316 -3.13870 -3.11815 0.01318 0.01449 -3.12921 -3.13590 0.00359 -0.00995 3.13026 -3.14126 -0.00104 -0.00359 3.13938 3.14010 -0.00011 0.89049 -3.10207 2.96356 -1.02900 -1.22184 1.06878 1.26174 -1.01539 -2.92886 1.07719 -0.85888 -3.13602 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000005 0.000000 0.000244 0.000079 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.033066e-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 R43 R44 R45 R46 R47 R48 R49 1 2 2 3 3 4 4 5 5 7 7 9 11 11 11 11 12 12 13 13 14 14 15 15 16 16 17 20 20 21 21 22 22 23 23 24 24 25 28 28 28 28 32 32 32 32 36 36 37 2 3 4 5 6 7 8 9 11 9 10 36 12 20 37 38 13 14 15 41 16 40 17 18 17 19 39 21 22 23 42 24 43 25 26 25 27 44 29 30 31 36 33 34 35 36 37 38 38 1.0845 1.3895 1.3896 1.3999 1.0858 1.3888 1.0845 1.4043 1.5954 1.3939 1.0848 1.4398 1.5962 1.5947 1.6368 1.7799 1.3993 1.4025 1.3923 1.0853 1.3885 1.0864 1.3894 1.0848 1.3926 1.0849 1.0847 1.3993 1.3993 1.3916 1.0862 1.3899 1.0869 1.39 1.0849 1.3915 1.0849 1.0846 1.0896 1.0931 1.1013 1.4617 1.1004 1.0931 1.0915 1.4572 2.6595 1.8767 0.7929 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 3 2 2 5 2 2 7 3 3 9 4 4 9 5 5 7 5 5 5 5 12 12 12 20 20 11 11 13 12 12 15 12 12 16 13 13 17 14 14 17 15 15 16 11 11 21 20 20 23 20 20 24 21 21 25 22 22 25 23 23 24 29 29 29 30 30 31 33 33 33 34 34 35 9 9 28 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 28 28 28 28 28 28 32 32 32 32 32 32 36 36 36 3 4 4 5 6 6 7 8 8 9 11 11 9 10 10 7 36 36 12 20 37 38 20 37 38 37 38 13 14 14 15 41 41 16 40 40 17 18 18 17 19 19 16 39 39 21 22 22 23 42 42 24 43 43 25 26 26 25 27 27 24 44 44 30 31 36 31 36 36 34 35 36 35 36 36 28 32 32 120.073 120.2324 119.6902 121.8804 119.1357 118.9815 119.6619 120.4039 119.9343 117.4838 119.1983 123.2637 120.4416 119.6449 119.9114 120.8285 118.0886 121.0759 117.2831 116.8943 106.9647 86.8756 118.0897 89.7433 114.5582 101.151 95.9179 121.492 121.0911 117.4044 121.4394 119.3956 119.1635 121.5918 119.2116 119.1965 120.0306 119.929 120.0403 119.9017 120.0687 120.0287 119.6278 120.2183 120.1537 119.4406 123.1279 117.3936 121.4964 119.3858 119.1153 121.5734 119.4715 118.9532 120.0404 119.9049 120.0521 120.0077 119.9679 120.0243 119.481 120.2885 120.2305 108.3968 108.9081 109.8777 108.5995 109.2172 111.7714 107.8169 108.6242 113.2483 108.5449 108.8381 109.6565 113.1047 114.6162 111.8725 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 11 11 3 3 3 3 9 9 9 9 4 4 10 10 5 5 7 7 5 5 20 20 37 37 38 38 5 5 12 12 37 37 38 38 11 11 14 14 11 11 13 13 12 12 41 41 12 12 40 40 13 13 18 18 14 14 19 19 11 11 22 22 11 11 21 21 20 20 42 42 20 20 43 43 21 21 26 26 22 22 27 27 29 29 30 30 31 31 33 33 34 34 35 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 28 28 28 28 28 28 32 32 32 32 32 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 11 11 11 11 11 11 11 11 9 9 9 9 36 36 36 36 12 12 12 12 12 12 12 12 20 20 20 20 20 20 20 20 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 36 36 36 36 36 36 36 36 36 36 36 5 6 5 6 7 8 7 8 9 11 9 11 9 10 9 10 7 36 7 36 12 20 37 38 12 20 37 38 5 36 5 36 28 32 28 32 13 14 13 14 13 14 13 14 21 22 21 22 21 22 21 22 15 41 15 41 16 40 16 40 17 18 17 18 17 19 17 19 16 39 16 39 15 39 15 39 23 42 23 42 24 43 24 43 25 26 25 26 25 27 25 27 24 44 24 44 23 44 23 44 9 32 9 32 9 32 9 28 9 28 9 -179.7161 0.8495 1.0384 -178.396 -179.7753 0.2197 -0.5309 179.464 -0.4369 176.9721 178.9983 -3.5927 -0.5512 179.9759 179.4538 -0.0191 -0.6607 -179.7093 -177.9557 2.9957 43.8069 -105.0235 142.5536 159.9225 -138.9421 72.2274 -40.1954 -22.8265 1.1622 -179.8178 -179.3663 -0.3463 -98.6705 131.4635 82.2833 -47.5826 -142.4869 36.1973 5.9644 -175.3514 108.4871 -72.8287 117.8267 -63.4891 38.5077 -143.792 -110.0654 67.635 154.1938 -28.1058 127.9997 -54.2999 178.4999 -1.0524 -0.2308 -179.7832 -179.1205 0.7174 -0.3843 179.4536 0.5911 -179.4908 -179.8556 0.0626 0.6377 -179.6946 -179.2002 0.4674 -0.3343 179.7727 179.7476 -0.1454 -0.2682 179.6248 -179.936 -0.043 177.6846 -2.9064 -0.1464 179.2626 -178.39 2.1162 -0.6456 179.8605 0.7539 -179.8344 -178.6567 0.755 0.83 -179.2904 -179.6736 0.206 -0.5701 179.3509 -179.9808 -0.0599 -0.2058 179.8732 179.9147 -0.0063 51.0215 -177.7353 169.7997 -58.957 -70.006 61.2372 72.2921 -58.1781 -167.8117 61.718 -49.2107 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 (5D, 7F) 1 1 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 1 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 6 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 5 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 6 No pseudopotential on this center. 17 6 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 6 No pseudopotential on this center. 21 6 No pseudopotential on this center. 22 6 No pseudopotential on this center. 23 6 No pseudopotential on this center. 24 6 No pseudopotential on this center. 25 6 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 6 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 6 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 7 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. 41 1 No pseudopotential on this center. 42 1 No pseudopotential on this center. 43 1 No pseudopotential on this center. 44 1 No pseudopotential on this center. 44 44 44 1.00e+00 60 F 0.000000 1.085696 0.000000 2.151665 1.391925 0.000000 2.153010 1.391700 2.407662 0.000000 3.419709 2.441416 1.401505 2.822221 0.000000 2.467131 2.144415 1.086970 3.388551 2.148715 0.000000 3.392454 2.406185 2.771470 1.391058 2.439483 3.858221 0.000000 2.487004 2.155073 3.395071 1.085699 3.907911 4.288178 2.149491 0.000000 3.868638 2.782965 2.398470 2.415814 1.406166 3.385379 1.395203 3.398651 0.000000 4.290016 3.390411 3.857642 2.148707 3.420276 4.944362 1.086178 2.472481 2.154025 0.000000 4.745245 3.894096 2.594058 4.418075 1.597050 2.752132 3.923862 5.503683 2.640203 4.792995 0.000000 5.176609 4.542001 3.188297 5.339276 2.724613 2.864989 5.085874 6.393159 3.928036 6.015951 1.597627 0.000000 6.185193 5.666235 4.291429 6.575552 3.946488 3.735335 6.370964 7.624999 5.185844 7.311010 2.621304 1.401501 0.000000 5.028773 4.498205 3.346163 5.299067 3.150979 3.030366 5.182484 6.270456 4.230909 6.096081 2.614032 1.404549 2.396661 0.000000 6.927859 6.551826 5.245165 7.559502 5.097536 4.537823 7.473272 8.567590 6.359644 8.433371 3.912403 2.438742 1.393635 2.774977 0.000000 5.918708 5.571437 4.504365 6.476319 4.507186 3.980471 6.484707 7.384281 5.603232 7.398676 3.906311 2.440514 2.778154 1.390581 2.408103 0.000000 6.814586 6.515131 5.337955 7.520332 5.328831 4.645426 7.525555 8.465217 6.537758 8.474814 4.419764 2.822249 2.412424 2.410312 1.391679 1.394262 0.000000 7.810793 7.479319 6.167603 8.523642 6.034827 5.403794 8.446007 9.532408 7.308662 9.410096 4.773216 3.417760 2.152340 3.861102 1.086150 3.394253 2.151770 0.000000 6.158138 5.896796 5.017970 6.750354 5.130363 4.555796 6.837252 7.565551 6.106757 7.704307 4.764889 3.420394 3.864307 2.150988 3.393922 1.086166 2.154208 4.293875 0.000000 5.688157 4.863787 3.654711 5.308974 2.718998 3.762784 4.726871 6.358047 3.463349 5.481845 1.597138 2.741532 3.098015 4.034284 4.489574 5.181755 5.368782 5.081202 6.145050 0.000000 5.442665 4.729633 3.720589 5.198220 3.124719 3.821023 4.801301 6.156818 3.798090 5.555052 2.596172 3.748336 4.014439 4.993264 5.354865 6.126688 6.280042 5.853069 7.076320 1.401753 0.000000 7.072254 6.225708 5.001100 6.591319 3.959626 5.071679 5.857330 7.639462 4.528567 6.490931 2.635748 3.420264 3.418526 4.735274 4.702944 5.733053 5.722220 5.113713 6.731873 1.401986 2.394509 0.000000 6.638991 5.980795 5.064551 6.379313 4.490761 5.125805 5.948191 7.268934 5.010828 6.587658 3.895204 4.951566 4.956579 6.269521 6.238244 7.329665 7.318116 6.547273 8.323888 2.439322 1.393555 2.774422 0.000000 8.034553 7.225794 6.071318 7.559120 5.107304 6.120707 6.827676 8.562694 5.582338 7.390977 3.921059 4.709087 4.490573 6.066485 5.691999 7.005245 6.848002 5.900193 8.033998 2.439228 2.775921 1.391726 2.406419 0.000000 7.850001 7.124585 6.101083 7.470745 5.326934 6.146463 6.870578 8.402624 5.789160 7.437323 4.419782 5.351812 5.162849 6.731771 6.391796 7.718955 7.574545 6.574325 8.753442 2.823396 2.412782 2.411673 1.392084 1.393486 0.000000 6.770210 6.220740 5.478506 6.611908 5.104437 5.532066 6.317883 7.400028 5.571408 6.928738 4.747929 5.803394 5.810819 7.073879 7.045579 8.124348 8.113624 7.319110 9.097889 3.418078 2.152009 3.860557 1.086157 3.392991 2.152320 0.000000 9.076241 8.248487 7.072648 8.547370 6.051130 7.111681 7.743401 9.555282 6.468447 8.248425 4.786215 5.432269 5.091464 6.751509 6.166815 7.597632 7.346263 6.262364 8.621428 3.418263 3.862062 2.151136 3.392720 1.086171 2.153498 4.293398 0.000000 6.041346 4.988048 4.518506 4.452730 3.312182 5.355851 3.212893 5.238872 2.423222 3.248559 3.629233 5.167950 6.126464 5.877103 7.455725 7.247793 7.945926 8.243973 7.906781 3.473981 3.736454 3.962678 4.413863 4.599176 4.804454 5.012781 5.300969 0.000000 5.811903 4.816164 4.214038 4.523743 3.095175 4.924481 3.503728 5.373239 2.609354 3.784070 3.236709 4.823898 5.629919 5.728822 7.005959 7.083538 7.640608 7.718556 7.844374 2.720371 2.731541 3.311224 3.340393 3.823440 3.839819 3.925009 4.644734 1.090715 0.000000 7.079725 6.015445 5.447124 5.495052 4.148701 6.219900 4.208724 6.276456 3.349841 4.148328 4.143327 5.590590 6.442308 6.341843 7.751654 7.663302 8.291363 8.485869 8.341528 3.828740 4.269840 3.928913 4.757969 4.443224 4.836077 5.444058 4.945859 1.094130 1.773182 0.000000 6.123125 5.112628 4.933157 4.333392 3.913754 5.866392 3.104992 4.931296 2.801497 2.841393 4.535017 6.087152 7.096929 6.713197 8.424516 8.099382 8.868420 9.232420 8.698706 4.410894 4.428333 4.983754 5.013617 5.503741 5.520627 5.423507 6.212984 1.101614 1.784218 1.783390 0.000000 6.074968 5.018889 4.721207 4.287031 3.577284 5.638746 2.956434 4.973154 2.441309 2.757271 4.142130 5.278862 6.509166 5.424345 7.614038 6.701058 7.699150 8.562640 7.072023 4.808879 5.486678 5.313916 6.473439 6.319083 6.843828 7.169189 6.918697 2.421259 3.362114 2.663175 2.713737 0.000000 6.209065 5.194226 5.172350 4.206303 4.187783 6.180272 2.875340 4.685554 2.857058 2.280207 4.998327 6.210690 7.466815 6.329074 8.593666 7.616985 8.661802 9.551917 7.937888 5.587992 6.064742 6.167535 6.988951 7.070319 7.447428 7.563841 7.697025 2.714332 3.721857 3.042611 2.541847 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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 H 1S|2S|3S|4S|5PX|5PY|5PZ|19 H 1S|2S|3S|4S|5PX|5PY|5PZ|20 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|21 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|22 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 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|24 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|25 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|26 H 1S|2S|3S|4S|5PX|5PY|5PZ|27 H 1S|2S|3S|4S|5PX|5PY|5PZ|28 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|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 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|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 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|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|41 H 1S|2S|3S|4S|5PX|5PY|5PZ|42 H 1S|2S|3S|4S|5PX|5PY|5PZ|43 H 1S|2S|3S|4S|5PX|5PY|5PZ|44 H 1S|2S|3S|4S|5PX|5PY|5PZ 0.27205 0.49412 0.02871 -0.04901 0.01429 0.00428 0.00579 1.10441 0.88469 0.23147 0.23767 0.16911 0.75356 0.52118 0.53159 0.43214 0.46322 0.25248 0.15706 0.36911 0.10299 0.07397 0.00339 0.05800 0.00412 0.00392 0.01080 0.02277 0.01672 1.10444 0.88466 0.23603 0.23246 0.16677 0.75531 0.52775 0.52384 0.42329 0.45933 0.17811 0.24267 0.37872 -0.23574 0.04233 0.19848 0.03370 0.00380 0.00973 0.00506 0.01894 0.02210 1.10442 0.88470 0.23547 0.23328 0.16868 0.75481 0.52924 0.52492 0.43160 0.45264 0.18584 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AuxInfo=1/0/N:28,32,17,25,15,16,23,24,2,4,13,14,21,22,3,7,12,20,5,9,11,36;37;38/E:(1,2)(3,4)(5,6,7,8)(11,12,13,14)(17,18);;/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3;;/rA:44nHC3C3C3C3HC3HC3HBC3C3C3C3C3C3HHC3C3C3C3C3C3HHCHHHCHHHNH0H0HHHHHH/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s7;s5;s11;s12;s12;s13;s14;s15s16;s15;s16;s11;s20;s20;s21;s22;s23s24;s23;s24;;s28;s28;s28;;s32;s32;s32;s9s28s32;;;s17;s14;s13;s21;s22;s25;/rC:.367,.3625,.1805;1.4469,.2634,.1811;2.2494,1.3881,.0325;2.035,-.9847,.3461;3.6467,1.3032,.0219;1.7807,2.3622,-.0695;3.4192,-1.0973,.3497;1.4198,-1.869,.4718;4.2199,.0306,.1776;3.8779,-2.0718,.4789;4.5048,2.6251,-.2257;4.0531,3.9463,.5479;4.1239,5.2068,-.0553;3.5431,3.8828,1.8529;3.7009,6.3547,.6092;3.1303,5.0233,2.5287;3.2062,6.2659,1.9045;3.7591,7.3187,.1151;2.7442,4.9463,3.5396;5.179,2.7891,-1.6616;4.4779,2.3799,-2.8013;6.4365,3.3719,-1.8539;5.0053,2.5468,-4.0782;6.9795,3.5285,-3.1237;6.2622,3.1171,-4.2429;4.4382,2.2224,-4.9443;7.9619,3.9735,-3.242;6.1999,-.4795,-1.1186;5.7947,.1535,-1.9075;7.2866,-.3615,-1.1055;5.9635,-1.5305,-1.3475;6.2109,-.8564,1.2699;6.0354,-1.9373,1.1614;7.2913,-.6951,1.3078;5.7772,-.526,2.2155;5.656,-.0709,.1752;5.8263,2.5235,.7347;5.8705,1.7613,.5206;2.8792,7.1587,2.4265;3.4666,2.9178,2.3459;4.5101,5.2928,-1.0659;3.5039,1.9125,-2.6887;7.0094,3.7042,-.9921;6.6816,3.2394,-5.2356; Gaussian 16 GINC-IRENE3818 ZOUBRITL Me_Ph-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 0 0 0 0 265.0316999999999 AuxInfo=1/0/N:28,32,17,25,15,16,23,24,2,4,13,14,21,22,3,7,12,20,5,9,11,36;37;38/E:(1,2)(3,4)(5,6,7,8)(11,12,13,14)(17,18);;/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3;;/rA:44nHC3C3C3C3HC3HC3HBC3C3C3C3C3C3HHC3C3C3C3C3C3HHCHHHCHHHNH0H0HHHHHH/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s7;s5;s11;s12;s12;s13;s14;s15s16;s15;s16;s11;s20;s20;s21;s22;s23s24;s23;s24;;s28;s28;s28;;s32;s32;s32;s9s28s32;;;s17;s14;s13;s21;s22;s25;/rC:.367,.3625,.1805;1.4469,.2634,.1811;2.2494,1.3881,.0325;2.035,-.9847,.3461;3.6467,1.3032,.0219;1.7807,2.3622,-.0695;3.4192,-1.0973,.3497;1.4198,-1.869,.4718;4.2199,.0306,.1776;3.8779,-2.0718,.4789;4.5048,2.6251,-.2257;4.0531,3.9463,.5479;4.1239,5.2068,-.0553;3.5431,3.8828,1.8529;3.7009,6.3547,.6092;3.1303,5.0233,2.5287;3.2062,6.2659,1.9045;3.7591,7.3187,.1151;2.7442,4.9463,3.5396;5.179,2.7891,-1.6616;4.4779,2.3799,-2.8013;6.4365,3.3719,-1.8539;5.0053,2.5468,-4.0782;6.9795,3.5285,-3.1237;6.2622,3.1171,-4.2429;4.4382,2.2224,-4.9443;7.9619,3.9735,-3.242;6.1999,-.4795,-1.1186;5.7947,.1535,-1.9075;7.2866,-.3615,-1.1055;5.9635,-1.5305,-1.3475;6.2109,-.8564,1.2699;6.0354,-1.9373,1.1614;7.2913,-.6951,1.3078;5.7772,-.526,2.2155;5.656,-.0709,.1752;5.8263,2.5235,.7347;5.8705,1.7613,.5206;2.8792,7.1587,2.4265;3.4666,2.9178,2.3459;4.5101,5.2928,-1.0659;3.5039,1.9125,-2.6887;7.0094,3.7042,-.9921;6.6816,3.2394,-5.2356; Me_Ph-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 R43 R44 R45 R46 R47 R48 R49 1 2 2 3 3 4 4 5 5 7 7 9 11 11 11 11 12 12 13 13 14 14 15 15 16 16 17 20 20 21 21 22 22 23 23 24 24 25 28 28 28 28 32 32 32 32 36 36 37 2 3 4 5 6 7 8 9 11 9 10 36 12 20 37 38 13 14 15 41 16 40 17 18 17 19 39 21 22 23 42 24 43 25 26 25 27 44 29 30 31 36 33 34 35 36 37 38 38 1.0845 1.3895 1.3896 1.3999 1.0858 1.3888 1.0845 1.4043 1.5954 1.3939 1.0848 1.4398 1.5962 1.5947 1.6368 1.7799 1.3993 1.4025 1.3923 1.0853 1.3885 1.0864 1.3894 1.0848 1.3926 1.0849 1.0847 1.3993 1.3993 1.3916 1.0862 1.3899 1.0869 1.39 1.0849 1.3915 1.0849 1.0846 1.0896 1.0931 1.1013 1.4617 1.1004 1.0931 1.0915 1.4572 2.6595 1.8767 0.7929 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 1 1 3 2 2 5 2 2 7 3 3 9 4 4 9 5 5 7 5 5 5 5 12 12 12 20 20 11 11 13 12 12 15 12 12 16 13 13 17 14 14 17 15 15 16 11 11 21 20 20 23 20 20 24 21 21 25 22 22 25 23 23 24 29 29 29 30 30 31 33 33 33 34 34 35 9 9 28 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 28 28 28 28 28 28 32 32 32 32 32 32 36 36 36 3 4 4 5 6 6 7 8 8 9 11 11 9 10 10 7 36 36 12 20 37 38 20 37 38 37 38 13 14 14 15 41 41 16 40 40 17 18 18 17 19 19 16 39 39 21 22 22 23 42 42 24 43 43 25 26 26 25 27 27 24 44 44 30 31 36 31 36 36 34 35 36 35 36 36 28 32 32 120.073 120.2324 119.6902 121.8804 119.1357 118.9815 119.6619 120.4039 119.9343 117.4838 119.1983 123.2637 120.4416 119.6449 119.9114 120.8285 118.0886 121.0759 117.2831 116.8943 106.9647 86.8756 118.0897 89.7433 114.5582 101.151 95.9179 121.492 121.0911 117.4044 121.4394 119.3956 119.1635 121.5918 119.2116 119.1965 120.0306 119.929 120.0403 119.9017 120.0687 120.0287 119.6278 120.2183 120.1537 119.4406 123.1279 117.3936 121.4964 119.3858 119.1153 121.5734 119.4715 118.9532 120.0404 119.9049 120.0521 120.0077 119.9679 120.0243 119.481 120.2885 120.2305 108.3968 108.9081 109.8777 108.5995 109.2172 111.7714 107.8169 108.6242 113.2483 108.5449 108.8381 109.6565 113.1047 114.6162 111.8725 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 11 11 3 3 3 3 9 9 9 9 4 4 10 10 5 5 7 7 5 5 20 20 37 37 38 38 5 5 12 12 37 37 38 38 11 11 14 14 11 11 13 13 12 12 41 41 12 12 40 40 13 13 18 18 14 14 19 19 11 11 22 22 11 11 21 21 20 20 42 42 20 20 43 43 21 21 26 26 22 22 27 27 29 29 30 30 31 31 33 33 34 34 35 35 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 28 28 28 28 28 28 32 32 32 32 32 32 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 11 11 11 11 11 11 11 11 9 9 9 9 36 36 36 36 12 12 12 12 12 12 12 12 20 20 20 20 20 20 20 20 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 36 36 36 36 36 36 36 36 36 36 36 36 5 6 5 6 7 8 7 8 9 11 9 11 9 10 9 10 7 36 7 36 12 20 37 38 12 20 37 38 5 36 5 36 28 32 28 32 13 14 13 14 13 14 13 14 21 22 21 22 21 22 21 22 15 41 15 41 16 40 16 40 17 18 17 18 17 19 17 19 16 39 16 39 15 39 15 39 23 42 23 42 24 43 24 43 25 26 25 26 25 27 25 27 24 44 24 44 23 44 23 44 9 32 9 32 9 32 9 28 9 28 9 28 -179.7161 0.8495 1.0384 -178.396 -179.7753 0.2197 -0.5309 179.464 -0.4369 176.9721 178.9983 -3.5927 -0.5512 179.9759 179.4538 -0.0191 -0.6607 -179.7093 -177.9557 2.9957 43.8069 -105.0235 142.5536 159.9225 -138.9421 72.2274 -40.1954 -22.8265 1.1622 -179.8178 -179.3663 -0.3463 -98.6705 131.4635 82.2833 -47.5826 -142.4869 36.1973 5.9644 -175.3514 108.4871 -72.8287 117.8267 -63.4891 38.5077 -143.792 -110.0654 67.635 154.1938 -28.1058 127.9997 -54.2999 178.4999 -1.0524 -0.2308 -179.7832 -179.1205 0.7174 -0.3843 179.4536 0.5911 -179.4908 -179.8556 0.0626 0.6377 -179.6946 -179.2002 0.4674 -0.3343 179.7727 179.7476 -0.1454 -0.2682 179.6248 -179.936 -0.043 177.6846 -2.9064 -0.1464 179.2626 -178.39 2.1162 -0.6456 179.8605 0.7539 -179.8344 -178.6567 0.755 0.83 -179.2904 -179.6736 0.206 -0.5701 179.3509 -179.9808 -0.0599 -0.2058 179.8732 179.9147 -0.0063 51.0215 -177.7353 169.7997 -58.957 -70.006 61.2372 72.2921 -58.1781 -167.8117 61.718 -49.2107 -179.681 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.00329 0.00154 0.00281 0.00310 0.00365 0.00519 0.00751 0.01056 0.01162 0.01224 0.01700 0.01733 0.01749 0.01758 0.01774 0.01783 0.01796 0.02089 0.02134 0.02144 0.02267 0.02412 0.02469 0.02494 0.02503 0.02542 0.02544 0.02635 0.02680 0.02742 0.02831 0.02861 0.02906 0.02928 0.02944 0.03204 0.03256 0.04193 0.05538 0.06118 0.06128 0.06190 0.06209 0.06302 0.07852 0.10956 0.10961 0.11054 0.11582 0.11602 0.11786 0.12136 0.12174 0.12273 0.12301 0.12330 0.12665 0.12772 0.12877 0.12950 0.13298 0.14276 0.14568 0.14943 0.15999 0.16239 0.16830 0.17342 0.17583 0.18475 0.18920 0.19030 0.19232 0.19338 0.19375 0.19420 0.19468 0.19510 0.19542 0.20065 0.20923 0.23565 0.24709 0.25221 0.26653 0.27586 0.27800 0.28776 0.31514 0.31815 0.33750 0.33839 0.34032 0.34522 0.35250 0.35380 0.35583 0.35695 0.35744 0.35902 0.35915 0.35933 0.35947 0.35998 0.36073 0.36153 0.36167 0.36182 0.36321 0.36623 0.37538 0.40930 0.41679 0.41807 0.41898 0.42093 0.43964 0.47073 0.47464 0.47594 0.47808 0.47857 0.47922 0.51355 0.51433 0.51479 R15 R16 R48 R47 D26 1 -0.59413 -0.44992 -0.39197 -0.29040 0.15167 D22 D48 A25 D47 D28 Angle between quadratic step and forces= 84.60 degrees. 1 2 0.00008148 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 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 2.04935 2.62583 2.62593 2.64545 2.05186 2.62437 2.04944 2.65382 3.01484 2.63404 2.04998 2.72077 3.01637 3.01362 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3.01484 2.63404 2.04998 2.72077 3.01636 3.01361 3.09315 3.36373 2.64421 2.65040 2.63099 2.05086 2.62383 2.05302 2.62552 2.05006 2.63155 2.05007 2.04986 2.64434 2.64428 2.62972 2.05267 2.62654 2.05391 2.62674 2.05014 2.62961 2.05018 2.04957 2.05913 2.06562 2.08121 2.76221 2.07952 2.06559 2.06256 2.75367 5.02595 3.54685 1.49837 2.09567 2.09845 2.08899 2.12722 2.07931 2.07662 2.08849 2.10145 2.09325 2.05048 2.08038 2.15138 2.10211 2.08819 2.09284 2.10885 2.06106 2.11316 2.04699 2.04019 1.86689 1.51631 2.06106 1.56628 1.99936 1.76541 1.67406 2.12043 2.11344 2.04909 2.11952 2.08385 2.07980 2.12218 2.08063 2.08037 2.09493 2.09316 2.09510 2.09268 2.09559 2.09490 2.08790 2.09820 2.09708 2.08462 2.14900 2.04890 2.12051 2.08368 2.07895 2.12185 2.08517 2.07613 2.09510 2.09274 2.09530 2.09453 2.09383 2.09482 2.08534 2.09943 2.09842 1.89188 1.90080 1.91773 1.89542 1.90620 1.95078 1.88176 1.89585 1.97656 1.89446 1.89958 1.91387 1.97405 2.00043 1.95254 -3.13664 0.01482 0.01812 -3.11360 -3.13767 0.00383 -0.00927 3.13224 -0.00762 3.08873 3.12412 -0.06272 -0.00962 3.14118 3.13206 -0.00033 -0.01153 -3.13652 -3.10589 0.05230 0.76454 -1.83308 2.48796 2.79110 -2.42506 1.26050 -0.70164 -0.39849 0.02028 -3.13841 -3.13054 -0.00604 -1.72213 2.29447 1.43611 -0.83048 -2.48687 0.63174 0.10414 -3.06044 1.89347 -1.27111 2.05643 -1.10815 0.67211 -2.50963 -1.92103 1.18042 2.69121 -0.49053 2.23407 -0.94766 3.11539 -0.01839 -0.00403 -3.13781 -3.12622 0.01254 -0.00670 3.13205 0.01032 -3.13270 -3.13908 0.00109 0.01113 -3.13627 -3.12763 0.00816 -0.00583 3.13763 3.13719 -0.00254 -0.00468 3.13504 -3.14048 -0.00075 3.10117 -0.05074 -0.00256 3.12872 -3.11348 0.03695 -0.01127 3.13916 0.01316 -3.13870 -3.11814 0.01318 0.01449 -3.12921 -3.13590 0.00359 -0.00995 3.13026 -3.14126 -0.00104 -0.00360 3.13938 3.14010 -0.00011 0.89049 -3.10208 2.96356 -1.02901 -1.22184 1.06878 1.26174 -1.01539 -2.92886 1.07719 -0.85888 -3.13602 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000005 0.000000 0.000268 0.000081 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.664816e-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 R43 R44 R45 R46 R47 R48 R49 1 2 2 3 3 4 4 5 5 7 7 9 11 11 11 11 12 12 13 13 14 14 15 15 16 16 17 20 20 21 21 22 22 23 23 24 24 25 28 28 28 28 32 32 32 32 36 36 37 2 3 4 5 6 7 8 9 11 9 10 36 12 20 37 38 13 14 15 41 16 40 17 18 17 19 39 21 22 23 42 24 43 25 26 25 27 44 29 30 31 36 33 34 35 36 37 38 38 1.0845 1.3895 1.3896 1.3999 1.0858 1.3888 1.0845 1.4043 1.5954 1.3939 1.0848 1.4398 1.5962 1.5947 1.6368 1.7799 1.3993 1.4025 1.3923 1.0853 1.3885 1.0864 1.3894 1.0848 1.3926 1.0849 1.0847 1.3993 1.3993 1.3916 1.0862 1.3899 1.0869 1.39 1.0849 1.3915 1.0849 1.0846 1.0896 1.0931 1.1013 1.4617 1.1004 1.0931 1.0915 1.4572 2.6595 1.8767 0.7929 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 3 2 2 5 2 2 7 3 3 9 4 4 9 5 5 7 5 5 5 5 12 12 12 20 20 11 11 13 12 12 15 12 12 16 13 13 17 14 14 17 15 15 16 11 11 21 20 20 23 20 20 24 21 21 25 22 22 25 23 23 24 29 29 29 30 30 31 33 33 33 34 34 35 9 9 28 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 28 28 28 28 28 28 32 32 32 32 32 32 36 36 36 3 4 4 5 6 6 7 8 8 9 11 11 9 10 10 7 36 36 12 20 37 38 20 37 38 37 38 13 14 14 15 41 41 16 40 40 17 18 18 17 19 19 16 39 39 21 22 22 23 42 42 24 43 43 25 26 26 25 27 27 24 44 44 30 31 36 31 36 36 34 35 36 35 36 36 28 32 32 120.073 120.2324 119.6902 121.8804 119.1357 118.9815 119.6619 120.4039 119.9343 117.4838 119.1983 123.2637 120.4416 119.6449 119.9114 120.8285 118.0886 121.0759 117.2831 116.8943 106.9647 86.8756 118.0897 89.7433 114.5582 101.151 95.9179 121.492 121.0911 117.4044 121.4394 119.3956 119.1635 121.5918 119.2116 119.1965 120.0306 119.929 120.0403 119.9017 120.0687 120.0287 119.6278 120.2183 120.1537 119.4406 123.1279 117.3936 121.4964 119.3858 119.1153 121.5734 119.4715 118.9532 120.0404 119.9049 120.0521 120.0077 119.9679 120.0243 119.481 120.2885 120.2305 108.3968 108.9081 109.8777 108.5995 109.2172 111.7714 107.8169 108.6242 113.2483 108.5449 108.8381 109.6565 113.1047 114.6162 111.8725 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 11 11 3 3 3 3 9 9 9 9 4 4 10 10 5 5 7 7 5 5 20 20 37 37 38 38 5 5 12 12 37 37 38 38 11 11 14 14 11 11 13 13 12 12 41 41 12 12 40 40 13 13 18 18 14 14 19 19 11 11 22 22 11 11 21 21 20 20 42 42 20 20 43 43 21 21 26 26 22 22 27 27 29 29 30 30 31 31 33 33 34 34 35 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 28 28 28 28 28 28 32 32 32 32 32 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 11 11 11 11 11 11 11 11 9 9 9 9 36 36 36 36 12 12 12 12 12 12 12 12 20 20 20 20 20 20 20 20 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 36 36 36 36 36 36 36 36 36 36 36 5 6 5 6 7 8 7 8 9 11 9 11 9 10 9 10 7 36 7 36 12 20 37 38 12 20 37 38 5 36 5 36 28 32 28 32 13 14 13 14 13 14 13 14 21 22 21 22 21 22 21 22 15 41 15 41 16 40 16 40 17 18 17 18 17 19 17 19 16 39 16 39 15 39 15 39 23 42 23 42 24 43 24 43 25 26 25 26 25 27 25 27 24 44 24 44 23 44 23 44 9 32 9 32 9 32 9 28 9 28 9 -179.7161 0.8495 1.0384 -178.396 -179.7753 0.2197 -0.5309 179.464 -0.4369 176.9721 178.9983 -3.5927 -0.5512 179.9759 179.4538 -0.0191 -0.6607 -179.7093 -177.9557 2.9957 43.8069 -105.0235 142.5536 159.9225 -138.9421 72.2274 -40.1954 -22.8265 1.1622 -179.8178 -179.3663 -0.3463 -98.6705 131.4635 82.2833 -47.5826 -142.4869 36.1973 5.9644 -175.3514 108.4871 -72.8287 117.8267 -63.4891 38.5077 -143.792 -110.0654 67.635 154.1938 -28.1058 127.9997 -54.2999 178.4999 -1.0524 -0.2308 -179.7832 -179.1205 0.7174 -0.3843 179.4536 0.5911 -179.4908 -179.8556 0.0626 0.6377 -179.6946 -179.2002 0.4674 -0.3343 179.7727 179.7476 -0.1454 -0.2682 179.6248 -179.936 -0.043 177.6846 -2.9064 -0.1464 179.2626 -178.39 2.1162 -0.6456 179.8605 0.7539 -179.8344 -178.6567 0.755 0.83 -179.2904 -179.6736 0.206 -0.5701 179.3509 -179.9808 -0.0599 -0.2058 179.8732 179.9147 -0.0063 51.0215 -177.7353 169.7997 -58.957 -70.006 61.2372 72.2921 -58.1781 -167.8117 61.718 -49.2107 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0.000000 1.084471 0.000000 2.148742 1.389527 0.000000 2.150476 1.389580 2.403013 0.000000 3.415604 2.438290 1.399910 2.817305 0.000000 2.461673 2.139837 1.085798 3.382182 2.147484 0.000000 3.387505 2.402002 2.765119 1.388758 2.433385 3.850719 0.000000 2.484489 2.152323 3.389636 1.084517 3.901809 4.280893 2.146617 0.000000 3.867131 2.782684 2.397185 2.415176 1.404343 3.383296 1.393875 3.396399 0.000000 4.282669 3.384019 3.849916 2.143776 3.413581 4.935476 1.084804 2.466510 2.151212 0.000000 4.733526 3.885072 2.585354 4.411138 1.595386 2.741258 3.919932 5.495545 2.641059 4.790617 0.000000 5.154239 4.526593 3.172326 5.331829 2.725381 2.838059 5.087082 6.384161 3.936625 6.020962 1.596194 0.000000 6.134982 5.626662 4.254955 6.546770 3.933453 3.685523 6.356272 7.593249 5.182303 7.302291 2.615187 1.399255 0.000000 5.027670 4.504308 3.348371 5.313956 3.165075 3.018957 5.203509 6.284858 4.254878 6.120234 2.612868 1.402533 2.394069 0.000000 6.870650 6.509032 5.206479 7.530754 5.085862 4.482011 7.461841 8.535337 6.360019 8.429357 3.905561 2.434869 1.392262 2.771592 0.000000 5.905408 5.567921 4.496962 6.485412 4.515538 3.956537 6.503342 7.393314 5.625101 7.423011 3.902212 2.436243 2.774587 1.388473 2.404688 0.000000 6.773726 6.488007 5.311596 7.508095 5.325990 4.600838 7.528507 8.451020 6.548858 8.485243 4.413498 2.817477 2.409333 2.407251 1.389366 1.392558 0.000000 7.739552 7.424828 6.120399 8.483741 6.017332 5.340037 8.426145 9.487590 7.302926 9.398297 4.764695 3.412830 2.149981 3.856409 1.084843 3.389661 2.148558 0.000000 6.160029 5.906892 5.020543 6.773363 5.143984 4.542212 6.867004 7.590353 6.135475 7.739916 4.760751 3.415198 3.859428 2.148064 3.389085 1.084852 2.151315 4.287858 0.000000 5.695360 4.868556 3.662695 5.306371 2.718491 3.776941 4.716591 6.354606 3.451360 5.468322 1.594741 2.736451 3.088382 4.027842 4.478250 5.171748 5.356882 5.068510 6.134607 0.000000 5.464510 4.749860 3.739044 5.214872 3.133862 3.839021 4.810453 6.174021 3.802607 5.562100 2.587472 3.721741 3.956919 4.979395 5.294825 6.100263 6.234016 5.780533 7.056876 1.399322 0.000000 7.073520 6.220930 5.002624 6.572221 3.947369 5.087269 5.825290 7.618649 4.494996 6.451514 2.634446 3.432051 3.456795 4.730015 4.737905 5.732822 5.738920 5.159705 6.723209 1.399293 2.391219 0.000000 6.664990 6.001490 5.082885 6.392907 4.494878 5.148025 5.949915 7.284093 5.006037 6.585537 3.885759 4.926103 4.902683 6.253106 6.178562 7.300746 7.270610 6.473706 8.300710 2.435018 1.391589 2.770727 0.000000 8.041579 7.224410 6.075953 7.540393 5.094617 6.141349 6.792541 8.542336 5.545258 7.345867 3.916502 4.713705 4.515055 6.058137 5.715927 7.000052 6.856667 5.935193 8.021706 2.434441 2.771507 1.389906 2.402560 0.000000 7.868158 7.134572 6.113193 7.466809 5.321669 6.170180 6.850945 8.398714 5.765281 7.409723 4.412347 5.340371 5.145380 6.718531 6.370743 7.700492 7.552811 6.550718 8.734412 2.818571 2.409425 2.408888 1.390010 1.391530 0.000000 6.804258 6.249440 5.500507 6.637014 5.112281 5.553888 6.331306 7.428663 5.575503 6.940121 4.736317 5.769290 5.736517 7.054100 6.961461 8.087166 8.048231 7.213300 9.070072 3.412725 2.149156 3.855591 1.084887 3.388039 2.149298 0.000000 9.079363 8.241745 7.073821 8.519749 6.033616 7.132169 7.697311 9.524989 6.422017 8.189508 4.781986 5.444465 5.138618 6.744727 6.217587 7.599143 7.372771 6.334347 8.611638 3.412455 3.856386 2.148332 3.387633 1.084911 2.150391 4.287271 0.000000 6.034896 4.983210 4.518832 4.443818 3.316337 5.357767 3.204709 5.225886 2.420985 3.237096 3.648228 5.193608 6.146110 5.909203 7.479159 7.280577 7.975065 8.263936 7.942308 3.467195 3.738110 3.928171 4.398345 4.548952 4.764549 5.004101 5.238549 0.000000 5.819250 4.824695 4.225764 4.528791 3.107833 4.936486 3.507497 5.375092 2.615917 3.784257 3.255967 4.842227 5.635415 5.754843 7.012379 7.105933 7.654585 7.718506 7.870662 2.717768 2.736756 3.282248 3.326137 3.778068 3.802039 3.917043 4.590158 1.089645 0.000000 7.075197 6.012258 5.452450 5.484049 4.158262 6.229469 4.197114 6.259358 3.347372 4.129655 4.175167 5.634321 6.489294 6.385926 7.804176 7.712217 8.344531 8.539245 8.389441 3.831133 4.275461 3.901439 4.743342 4.393157 4.795096 5.433837 4.879791 1.093080 1.770294 0.000000 6.102401 5.094556 4.921108 4.312726 3.908081 5.855117 3.088996 4.906108 2.793495 2.824582 4.544857 6.102242 7.102493 6.738362 8.433607 8.124360 8.886052 9.236244 8.729089 4.401555 4.428548 4.951202 4.999952 5.457226 5.483860 5.417431 6.154381 1.101327 1.782696 1.782042 0.000000 6.068244 5.013460 4.718314 4.278805 3.577216 5.637369 2.949337 4.961549 2.438051 2.746901 4.155510 5.314386 6.547829 5.469684 7.664007 6.756163 7.756107 8.612643 7.130266 4.790434 5.481952 5.261934 6.452733 6.254797 6.795751 7.158113 6.837441 2.418044 3.359894 2.654171 2.714130 0.000000 6.195325 5.182500 5.163975 4.192321 4.183932 6.172789 2.865186 4.667343 2.852513 2.266836 5.008228 6.238766 7.494840 6.368989 8.632085 7.665484 8.709099 9.589096 7.991988 5.571531 6.063610 6.118921 6.972957 7.009228 7.403031 7.558753 7.618293 2.711177 3.721224 3.031098 2.542694 1.100432 0.000000 7.094769 6.028700 5.602455 5.351450 4.350895 6.450678 4.009166 6.045811 3.352307 3.772724 4.597835 5.710148 6.835444 5.941732 7.942278 7.176717 8.093165 8.838611 7.581742 5.041757 5.852883 5.221903 6.689211 6.129869 6.811944 7.466068 6.553324 2.669255 3.646665 2.436294 3.084115 1.093062 1.772517 0.000000 5.848149 4.849023 4.568897 4.208226 3.563251 5.434608 3.060683 4.881689 2.624485 3.002017 4.184219 5.074895 6.383987 4.955904 7.364510 6.156267 7.268863 8.368074 6.395224 5.136096 5.941444 5.673500 7.046183 6.811170 7.430880 7.785227 7.402829 3.361036 4.178601 3.651586 3.706537 1.091461 1.780277 1.773402 0.000000 5.306775 4.222370 3.708672 3.738515 2.439079 4.582350 2.467304 4.611625 1.439768 2.693962 2.958766 4.341152 5.500396 4.786562 6.730489 6.153814 7.010449 7.629438 6.705984 3.432317 4.031598 4.071757 5.036569 5.058654 5.481768 5.740362 5.774977 1.461700 2.099284 2.093606 2.131586 1.457179 2.144807 2.084889 2.093956 0.000000 5.897568 4.959160 3.817968 5.180042 2.597698 4.127944 4.364911 6.227392 3.017500 4.997778 1.636750 2.281091 3.274525 2.882928 4.383119 4.090974 4.715793 5.258494 4.820461 2.496347 3.787151 2.791629 4.882545 4.150622 5.031821 5.854004 4.741012 3.548565 3.549515 3.720460 4.559546 3.443525 4.486026 3.582470 3.390357 2.659464 0.000000 5.688642 4.682577 3.672874 4.720389 2.324623 4.175611 3.769539 5.743677 2.416049 4.320190 1.779934 2.842118 3.905616 3.419447 5.080833 4.709756 5.413372 5.958836 5.388137 2.509321 3.654794 2.924577 4.745037 4.199369 4.968218 5.668361 4.839949 2.795848 2.913163 3.025861 3.786109 2.743986 3.757301 2.944884 2.848306 1.876725 0.792927 0.000000 7.585839 7.391777 6.279244 8.447304 6.376399 5.517602 8.530324 9.351508 7.593726 9.486451 5.498212 3.902216 3.393970 3.391353 2.150357 2.152546 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5.350902 3.502884 5.103739 2.752565 3.861838 4.262837 4.950764 5.536150 6.085945 6.335482 6.095427 6.969442 2.151666 1.086228 3.380438 2.141818 3.857561 3.387463 2.461042 4.942424 3.931441 2.992085 4.688981 4.438840 5.537666 6.004454 6.092388 5.930071 4.094831 4.181772 3.990483 7.353841 5.134213 3.882323 0.000000 7.527496 6.644992 5.391820 6.965728 4.254506 5.476424 6.143614 8.027878 4.758639 6.732848 2.832754 3.342068 3.385393 4.487837 4.531620 5.402128 5.423673 4.985456 6.345903 2.153100 3.381647 1.086883 3.857505 2.139103 3.386883 4.942385 2.458017 4.263185 3.862749 4.076710 5.350005 5.152977 6.116599 4.972232 5.449897 4.176734 2.403233 2.713001 6.377994 4.930683 2.962309 4.286896 0.000000 8.802572 8.099331 7.129149 8.401789 6.371946 7.174749 7.787550 9.292856 6.757202 8.290036 5.496863 6.392000 6.103070 7.778881 7.263079 8.722321 8.498191 7.335669 9.768367 3.903151 3.394229 3.393188 2.151550 2.152306 1.084586 2.480324 2.480452 5.568912 4.624497 5.512752 6.195605 7.701900 8.254587 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Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 4.27D-14 1.00D-09 XBig12= 1.37D+02 3.25D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 4.27D-14 1.00D-09 XBig12= 1.30D+01 3.26D-01. 132 vectors produced by pass 2 Test12= 4.27D-14 1.00D-09 XBig12= 3.44D-01 6.21D-02. 132 vectors produced by pass 3 Test12= 4.27D-14 1.00D-09 XBig12= 3.49D-03 4.60D-03. 132 vectors produced by pass 4 Test12= 4.27D-14 1.00D-09 XBig12= 2.78D-05 3.82D-04. 132 vectors produced by pass 5 Test12= 4.27D-14 1.00D-09 XBig12= 2.09D-07 3.05D-05. 132 vectors produced by pass 6 Test12= 4.27D-14 1.00D-09 XBig12= 1.51D-09 2.16D-06. 64 vectors produced by pass 7 Test12= 4.27D-14 1.00D-09 XBig12= 9.14D-12 1.90D-07. 3 vectors produced by pass 8 Test12= 4.27D-14 1.00D-09 XBig12= 5.64D-14 1.27D-08. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 991 with 135 vectors. Isotropic polarizability for W= 0.000000 292.98 Bohr**3. 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370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 1 H 1S|2S|3S|4S|5PX|5PY|5PZ|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|5 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|6 H 1S|2S|3S|4S|5PX|5PY|5PZ|7 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|8 H 1S|2S|3S|4S|5PX|5PY|5PZ|9 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 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|12 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|13 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|14 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|15 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|16 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 H 1S|2S|3S|4S|5PX|5PY|5PZ|19 H 1S|2S|3S|4S|5PX|5PY|5PZ|20 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|21 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|22 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 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|24 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|25 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|26 H 1S|2S|3S|4S|5PX|5PY|5PZ|27 H 1S|2S|3S|4S|5PX|5PY|5PZ|28 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|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 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|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 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|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|41 H 1S|2S|3S|4S|5PX|5PY|5PZ|42 H 1S|2S|3S|4S|5PX|5PY|5PZ|43 H 1S|2S|3S|4S|5PX|5PY|5PZ|44 H 1S|2S|3S|4S|5PX|5PY|5PZ 0.27248 0.49421 0.02890 -0.04889 0.01429 0.00430 0.00581 1.10440 0.88469 0.23184 0.23849 0.16922 0.75340 0.52131 0.53220 0.43255 0.46168 0.25177 0.15650 0.36941 0.08495 0.07230 0.00447 0.05644 0.00408 0.00391 0.01085 0.02293 0.01686 1.10444 0.88465 0.23656 0.23310 0.16663 0.75537 0.52798 0.52442 0.42319 0.45701 0.17691 0.24304 0.37823 -0.23240 0.03686 0.20944 0.03880 0.00382 0.00983 0.00505 0.01906 0.02222 1.10441 0.88469 0.23616 0.23393 0.16844 0.75485 0.52981 0.52546 0.43127 0.45118 0.18542 0.22591 0.36494 0.25453 0.00659 0.05464 0.01081 0.00382 0.00936 0.00625 0.01764 0.02210 1.10445 0.88464 0.23538 0.23485 0.16301 0.75262 0.53327 0.53686 0.41706 0.46743 0.21884 0.21893 0.37127 -0.17158 -0.15119 0.08220 -0.08742 0.00387 0.00917 0.00725 0.01740 0.01715 0.27297 0.48457 0.03267 -0.04351 0.00588 0.01295 0.00564 1.10438 0.88466 0.23843 0.23048 0.17303 0.75262 0.53051 0.51837 0.43948 0.45203 0.16615 0.22301 0.37595 -0.11888 -0.03159 0.01533 0.04794 0.00393 0.01008 0.00515 0.01647 0.02077 0.27249 0.49392 0.02588 -0.04966 0.00755 0.01099 0.00594 1.10451 0.88470 0.20366 0.24215 0.17962 0.75544 0.48610 0.53757 0.45232 0.39971 0.05917 0.19775 0.37210 0.02692 0.36700 -0.21112 -0.04259 0.00565 0.01089 0.01142 0.03256 0.03458 0.27253 0.48987 0.04906 -0.04069 0.00633 0.01263 0.00606 1.13272 0.85389 0.10443 0.19195 0.15764 0.65037 0.26174 0.41888 0.35565 0.25835 0.09982 0.10823 0.10663 0.58585 0.04843 0.12402 0.19054 0.02256 0.02770 0.02926 0.02353 0.02505 1.10446 0.88470 0.17176 0.23631 0.22368 0.75047 0.43184 0.53897 0.51508 0.47524 0.36391 0.24403 0.23530 -0.18901 -0.02883 -0.03328 -0.08761 0.01491 0.00879 0.01670 0.00892 0.00822 1.10445 0.88464 0.17342 0.23782 0.22398 0.75708 0.43363 0.52910 0.51158 0.46191 0.34716 0.15751 0.28258 -0.31818 0.02331 0.04035 0.06848 0.01512 0.00573 0.01621 0.01081 0.01177 1.10444 0.88465 0.17504 0.23227 0.22843 0.75657 0.43665 0.52283 0.51600 0.46396 0.32953 0.24072 0.21260 -0.21159 0.04594 0.16410 -0.04561 0.01376 0.00859 0.02077 0.00950 0.00710 1.10441 0.88470 0.17822 0.23224 0.22833 0.75391 0.44552 0.52205 0.51749 0.45800 0.33999 0.24080 0.20075 0.01294 0.02226 0.10109 -0.03048 0.01433 0.00882 0.01904 0.00953 0.00663 1.10441 0.88471 0.17706 0.23855 0.22319 0.75449 0.44377 0.53246 0.50916 0.44999 0.35411 0.15596 0.26738 -0.14631 0.04939 0.00041 0.05912 0.01466 0.00586 0.01589 0.01048 0.01154 1.10442 0.88470 0.17588 0.23310 0.22866 0.75590 0.44094 0.52475 0.51856 0.45812 0.34403 0.22635 0.20410 0.38375 0.01403 0.03801 -0.03337 0.01389 0.00860 0.01971 0.00793 0.00864 0.27264 0.49386 0.03022 -0.05930 0.00561 0.01222 0.00651 0.27263 0.49452 0.02852 -0.05868 0.00688 0.00428 0.01323 1.10446 0.88460 0.22029 0.17307 0.23966 0.75065 0.50830 0.42685 0.54642 0.47354 0.23171 0.35056 0.25545 -0.19733 -0.35792 -0.05918 -0.07898 0.01338 0.01610 0.00974 0.00893 0.00928 1.10443 0.88464 0.21960 0.17884 0.23829 0.75361 0.50359 0.44275 0.52906 0.47524 0.29667 0.34580 0.15666 -0.11346 0.09342 0.01142 0.16697 0.02017 0.01560 0.01191 0.00545 0.00656 1.10443 0.88464 0.22498 0.17903 0.23288 0.75433 0.51089 0.44302 0.52262 0.46191 0.22833 0.34103 0.22148 -0.16475 -0.11086 0.03481 0.21510 0.01339 0.02140 0.00981 0.00745 0.00763 1.10441 0.88467 0.22441 0.17939 0.23460 0.75368 0.51178 0.44599 0.52520 0.46373 0.21740 0.34466 0.22320 -0.04811 -0.01507 0.03060 0.11544 0.01371 0.01963 0.00939 0.00794 0.00798 1.10441 0.88468 0.22027 0.17853 0.23960 0.75399 0.50436 0.44456 0.53401 0.45813 0.27960 0.35347 0.15409 0.00216 0.08438 0.04634 0.01394 0.01856 0.01602 0.01219 0.00572 0.00620 1.10441 0.88469 0.22573 0.18045 0.23250 0.75394 0.51451 0.44793 0.52254 0.45764 0.20551 0.33593 0.23636 0.33482 -0.04050 -0.00057 0.03509 0.01542 0.01787 0.00730 0.00919 0.00876 0.27265 0.49336 0.03007 -0.05932 0.00725 0.00640 0.01066 0.27265 0.49364 0.02854 -0.05834 0.01275 0.00724 0.00435 1.10438 0.88483 0.22011 0.21995 0.19508 0.73948 0.51961 0.52163 0.47503 0.49461 0.32481 0.33444 0.20845 0.09363 0.05207 0.05461 -0.04440 0.01580 0.01084 0.01714 0.01683 0.00396 0.27220 0.46794 0.01673 0.03152 0.00579 0.00842 0.00858 0.27309 0.48078 0.04299 -0.01976 0.01286 0.00493 0.00336 0.27213 0.47988 0.05980 -0.00431 0.00474 0.01218 0.00374 1.10437 0.88488 0.22022 0.21164 0.20412 0.73720 0.52087 0.50646 0.49096 0.50083 0.32734 0.28903 0.24011 0.07540 0.02328 -0.02095 -0.03443 0.01678 0.01032 0.01226 0.02055 0.00504 0.27250 0.48079 0.07000 0.01088 0.00480 0.01272 0.00374 0.27289 0.48133 0.04514 0.00776 0.01276 0.00461 0.00382 0.27279 0.47833 0.03080 -0.00224 0.00585 0.00509 0.01039 1.09538 0.89600 0.24059 0.31612 0.23098 0.83925 0.56662 0.68715 0.55051 0.74316 0.33627 0.59837 0.34222 -0.51527 -0.00690 -0.05141 -0.06406 0.00805 0.00743 0.00764 0.00719 0.00395 0.25917 0.53280 0.12954 -0.07646 0.00257 0.01197 0.00314 0.23192 0.44054 0.20895 -0.06760 0.00235 0.02202 0.00193 0.27261 0.49464 0.02873 -0.03049 0.00645 0.01116 0.00676 0.27321 0.48644 0.03444 -0.07422 0.00546 0.01272 0.00621 0.27293 0.48262 0.02970 -0.03915 0.00686 0.00428 0.01386 0.27294 0.48564 0.03397 -0.04718 0.01284 0.00736 0.00442 0.27343 0.49257 0.03776 -0.03461 0.00718 0.00643 0.01067 0.27259 0.49423 0.02941 -0.03120 0.00599 0.00567 0.01272 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 41 42 43 44 H C C C C H C H C H B C C C C C C H H C C C C C C H H C H H H C H H H N H H H H H H H H 0.228886 -0.384273 -0.224189 -0.482180 0.134546 0.228824 -0.058274 0.232890 -0.110112 0.204222 -0.777233 0.105435 0.021531 -0.116264 -0.270553 -0.116286 -0.560679 0.238236 0.238632 0.470432 -0.347204 -0.143572 -0.254656 -0.315188 -0.489513 0.238918 0.239167 -0.462887 0.188816 0.201744 0.171846 -0.346254 0.144574 0.171689 0.199001 0.160746 0.137279 0.159915 0.210144 0.255740 0.228911 0.230011 0.206590 0.210594 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 3 4 5 7 9 11 12 13 14 15 16 17 20 21 22 23 24 25 28 32 36 C C C C C C B C C C C C C C C C C C C C C N -0.155387 0.004635 -0.249290 0.134546 0.145948 -0.110112 -0.480040 0.105435 0.250442 0.139475 -0.032317 0.122345 -0.350535 0.470432 -0.117193 0.063018 -0.015738 -0.076021 -0.278919 0.099520 0.169010 0.160746 -0.00000 276.926 5.454 321.044 -35.762 0.611 280.971 278.204 7.254 293.954 -17.975 -2.736 271.556 -246.3670 -0.0002 0.0001 0.0003 3.1368 4.3682 7.5976 29.9843 39.4787 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -246.3662 29.9641 39.4578 44.5192 57.2062 62.9499 70.9654 80.6370 126.1781 174.7585 200.5703 208.8597 224.0764 232.7606 254.0638 258.9837 273.8511 303.2731 357.0950 367.5528 408.3034 415.3118 455.5557 462.8868 489.7753 510.7556 547.2489 571.4714 583.3288 586.9241 626.8283 637.1643 640.1903 651.4379 659.3349 714.0313 724.4066 725.0886 764.9346 771.3962 779.0674 793.9133 808.8448 839.7973 880.8130 883.4213 895.2225 902.4730 917.9779 953.4443 961.1436 980.9288 987.1064 1010.3552 1016.1355 1020.3161 1022.4785 1023.4291 1024.9646 1027.8709 1061.5216 1064.9864 1073.9524 1077.5826 1110.3484 1110.9891 1117.3868 1123.5857 1168.8005 1174.6233 1181.7385 1184.0915 1184.6890 1189.3831 1200.5200 1217.2498 1219.1310 1243.6866 1247.4240 1258.0863 1300.3023 1310.7489 1317.7597 1319.0439 1343.5702 1360.5685 1362.5249 1447.1800 1471.1376 1473.6488 1476.6507 1481.9628 1484.3547 1496.3692 1501.5751 1519.7502 1528.4005 1533.8689 1536.2721 1637.2466 1640.4691 1642.0375 1668.1416 1669.4664 1671.3266 2979.4673 2988.6335 3084.8349 3089.7522 3135.4942 3156.6600 3163.7492 3170.6471 3172.1840 3176.8087 3179.1782 3185.0343 3185.8495 3188.5950 3194.3605 3196.8085 3197.1121 3207.6493 3207.9159 3209.3593 3614.3930 1.6449 3.9335 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