Gaussian 16 GINC-IRENE3498 ZOUBRITL Pip_Me-TS1 init DZ ES64L-G16RevC.01 17-Apr-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RwB97XD GenECP FOpt # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSymm Opt=(MaxStep=10,ModRedundant) Pop=(Regular,Orbitals=20) 180.95679999999993 0 1 AuxInfo=1/0/N:13,17,31,2,4,25,28,3,7,23,24,5,21,10,22;12/E:(1,2)(6,7)(10,11);/CRV:4.3,5.3,8.3,9.3,12.3,13.3,14.4;/rA:37nHC3C3C3C3HC3HHB4HH0CHHHCHHHC3NCCCHHCHHCHHHHHH/rB:s1;s2;s2;s3;s3;s4;s4;s7;s5;s10;;s10;s13;s13;s13;s10;s17;s17;s17;s5s7;s21;s22;s22;s23;s23;s23;s24;s24;s24;s25s28;s25;s25;s28;s28;s31;s31;/rC:.3368,.4669,.0705;1.4138,.3387,.0895;2.2468,1.4403,-.0604;1.9593,-.9292,.2694;3.6418,1.3197,-.0437;1.8014,2.4224,-.1919;3.3386,-1.0817,.293;1.3145,-1.7926,.3899;3.7736,-2.0671,.427;4.5789,2.6113,-.2511;5.908,2.3452,.2309;5.8146,1.5032,.1603;4.8678,2.9888,-1.789;5.5985,3.7977,-1.8992;5.2077,2.1411,-2.3939;3.931,3.3393,-2.2409;4.2819,3.838,.7475;5.0118,4.6495,.6554;3.3038,4.2668,.493;4.232,3.5403,1.8001;4.1593,.0318,.1333;5.6004,-.0837,.1639;6.2142,-.3415,1.6532;6.229,-.9092,-1.095;7.7498,-.4261,1.5392;5.965,.4595,2.3175;5.8377,-1.2399,2.0961;7.7633,-.9378,-.9411;5.9879,-.4377,-2.0247;5.8563,-1.9107,-1.1498;8.2456,-1.3722,.4441;8.1714,-.7217,2.5105;8.1388,.5764,1.3228;8.1945,-1.5926,-1.7117;8.1524,.0694,-1.1347;9.3406,-1.3919,.4542;7.9244,-2.3994,.6543; /ccc/products/gaussian-16-C.01/system/default/g16/g16 Output=Pip_Me-TS1.log NProcShared=64 Mem=60GB Chk=Pip_Me-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 Pip_Me-TS1 init DZ Add virtual bond connecting atoms H11 and B10 Dist= 2.72D+00. The following ModRedundant input section has been read: B 12 22 F B 11 12 F B 10 11 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 1 2 2 3 3 4 4 5 5 7 7 10 10 10 11 12 13 13 13 17 17 17 21 22 22 23 23 23 24 24 24 25 25 25 28 28 28 31 31 2 3 4 5 6 7 8 10 21 9 21 11 13 17 12 22 14 15 16 18 19 20 22 23 24 25 26 27 28 29 30 31 32 33 31 34 35 36 37 1.0848 1.3892 1.3919 1.4003 1.0863 1.3879 1.0843 1.6091 1.3992 1.0855 1.3925 1.4386 1.6097 1.6095 0.8501 1.6013 1.0957 1.0954 1.0975 1.0953 1.0979 1.095 1.446 1.6313 1.6314 1.5422 1.07 1.07 1.5423 1.07 1.07 1.5297 1.0993 1.0969 1.5297 1.0994 1.0969 1.0951 1.0966 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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|Frozen|Frozen|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 1 1 3 2 2 5 2 2 7 3 3 10 4 4 9 5 5 5 11 11 13 10 10 10 10 14 14 15 10 10 10 18 18 19 5 5 7 21 21 23 22 22 22 25 25 26 22 22 22 28 28 29 23 23 23 31 31 32 24 24 24 31 31 34 25 25 25 28 28 36 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 10 10 10 10 10 10 11 13 13 13 13 13 13 17 17 17 17 17 17 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 28 28 28 28 28 28 31 31 31 31 31 31 3 4 4 5 6 6 7 8 8 10 21 21 9 21 21 11 13 17 13 17 17 12 14 15 16 15 16 16 18 19 20 19 20 20 7 22 22 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 31 34 35 34 35 35 28 36 37 36 37 37 119.9745 119.9347 120.0904 121.8495 118.9567 119.1936 119.4526 120.4403 120.1071 120.6279 116.6952 122.6646 120.0067 119.7314 120.2599 110.2668 114.5776 115.1085 101.3997 95.9436 116.5623 93.0896 112.8891 113.6916 108.3639 107.9875 106.9754 106.5402 112.9243 108.5564 113.4266 106.5481 108.2204 106.7672 122.1791 116.4086 121.405 114.0129 114.0841 118.6536 108.4111 111.1538 112.2212 108.5906 109.5647 106.8346 108.4031 111.1431 112.2673 108.6087 109.5288 106.824 114.1811 109.3493 108.5177 109.9891 108.0028 106.5011 114.1617 109.3437 108.5553 109.9923 107.988 106.5019 111.7374 109.1865 110.3103 109.1883 110.3182 105.92 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 3 21 21 21 3 3 10 10 4 4 9 9 5 13 17 5 5 5 11 11 11 17 17 17 5 5 5 11 11 11 13 13 13 5 5 7 7 21 21 21 24 24 24 21 21 21 23 23 23 22 22 22 26 26 26 27 27 27 22 22 22 29 29 29 30 30 30 23 23 23 32 32 32 33 33 33 24 24 24 34 34 34 35 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 7 7 7 7 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 28 28 28 28 28 28 28 28 28 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 10 10 10 10 10 10 21 21 21 21 21 21 21 21 11 11 11 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 28 28 28 28 28 28 28 28 28 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 5 6 5 6 7 8 7 8 10 21 10 21 9 21 9 21 11 13 17 11 13 17 7 22 7 22 5 22 5 22 12 12 12 14 15 16 14 15 16 14 15 16 18 19 20 18 19 20 18 19 20 23 24 23 24 25 26 27 25 26 27 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 31 34 35 31 34 35 31 34 35 28 36 37 28 36 37 28 36 37 25 36 37 25 36 37 25 36 37 -179.9235 0.2215 0.3314 -179.5236 -179.9603 0.0789 -0.2151 179.8241 178.7013 -0.0586 -1.4441 179.796 -179.6493 -0.1648 0.3116 179.7961 161.1325 -85.2536 53.9786 -20.1836 93.4302 -127.3376 -0.333 -179.361 -179.0654 1.9066 0.4499 179.4299 179.9331 -1.0868 22.2603 -99.5259 141.8131 -173.3655 -49.9085 68.3357 -54.6286 68.8283 -172.9274 48.0159 171.4728 -70.2829 173.2856 -68.7988 49.6969 57.6024 175.518 -65.9863 -48.3131 69.6025 -171.9018 105.5319 -113.7416 -73.5042 67.2223 -179.3147 -60.0343 59.5383 41.8761 161.1565 -79.2709 179.317 60.0259 -59.557 -41.9016 -161.1927 79.2244 -49.4089 -173.1081 71.1008 -170.2889 66.0119 -49.7792 73.3637 -50.3355 -166.1267 49.4562 173.1413 -71.0489 170.3292 -65.9857 49.8241 -73.3457 50.3394 166.1492 60.7302 -178.3804 -62.374 -175.9158 -55.0263 60.98 -60.0662 60.8233 176.8296 -60.7536 178.3581 62.3462 175.9115 55.0231 -60.9888 60.0675 -60.8209 -176.8328 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00206 0.00224 0.00245 0.00467 0.00523 0.00603 0.00844 0.01328 0.01473 0.01660 0.02103 0.02149 0.02186 0.02213 0.02217 0.02222 0.02231 0.02471 0.02593 0.02956 0.03868 0.04091 0.04298 0.04667 0.04916 0.04957 0.04977 0.04998 0.05413 0.05490 0.05626 0.05790 0.06101 0.06585 0.06931 0.07966 0.07978 0.08044 0.08377 0.08705 0.08968 0.09196 0.09651 0.11977 0.12163 0.13914 0.14847 0.15360 0.15986 0.15991 0.16000 0.16001 0.16005 0.16006 0.16017 0.16051 0.16106 0.16423 0.17456 0.17994 0.20677 0.22000 0.22545 0.22909 0.23249 0.23321 0.23493 0.24010 0.24603 0.25637 0.27173 0.28866 0.28922 0.29823 0.32356 0.33765 0.33800 0.33927 0.33971 0.34034 0.34061 0.34092 0.34166 0.34206 0.34238 0.34277 0.34387 0.35256 0.35343 0.35420 0.35483 0.36507 0.37240 0.37281 0.37496 0.39675 0.42280 0.43031 0.46062 0.46915 0.47307 0.47468 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 -7.78278815e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 2.05241 2.63038 2.63316 2.64773 2.05506 2.62780 2.05143 3.04218 2.65041 2.05361 2.63437 2.71858 3.04661 3.04590 1.60641 3.02609 2.07186 2.07199 2.07474 2.07106 2.07623 2.07029 2.72963 2.77678 2.78040 2.88516 2.06653 2.08294 2.88200 2.06468 2.08437 2.89171 2.06822 2.07317 2.89161 2.06816 2.07335 2.06783 2.07560 2.09375 2.09305 2.09637 2.12688 2.07679 2.07951 2.08543 2.10192 2.09584 2.11517 2.03552 2.13227 2.09757 2.08772 2.09788 1.90535 2.01036 2.00931 1.78357 1.66761 2.03145 1.62338 1.96730 1.98720 1.89358 1.88253 1.86747 1.85913 1.97139 1.89360 1.98081 1.85837 1.88931 1.86342 2.13440 2.02748 2.12130 2.00141 1.97840 1.96084 1.92161 1.87964 1.93133 1.93751 1.91534 1.87782 1.92546 1.88053 1.91849 1.94038 1.92166 1.87630 1.93656 1.90560 1.90122 1.93455 1.91340 1.87107 1.93261 1.90708 1.89889 1.93503 1.91681 1.87210 1.92661 1.92792 1.90617 1.92955 1.90555 1.86685 -3.13966 0.00487 0.00707 -3.13159 -3.14052 0.00213 -0.00406 3.13859 3.11673 -0.00231 -0.02780 3.13635 -3.13873 -0.00346 0.00181 3.13708 2.73129 -1.55808 0.88081 -0.43412 1.55970 -2.28460 -0.00546 3.13708 -3.12426 0.01828 0.00841 -3.13418 -3.13950 0.00109 0.49724 -1.63927 2.57484 -3.03897 -0.88732 1.17933 -0.97571 1.17594 -3.04060 0.81446 2.96611 -1.25043 3.00775 -1.21937 0.84873 1.01460 3.07066 -1.14442 -0.84526 1.21081 -3.00428 2.14779 -1.85160 -0.99287 1.29093 -2.95183 -0.83708 1.21094 1.03907 -3.12937 -1.08134 2.93686 0.81575 -1.22392 -1.04252 3.11955 1.07988 -0.97929 -3.11653 1.12864 -3.05906 1.08689 -0.95113 1.15062 -0.98661 -3.02463 0.98067 3.11690 -1.12752 3.06587 -1.08108 0.95769 -1.13986 0.99638 3.03514 0.93950 3.07890 -1.15570 3.05984 -1.08395 0.96464 -1.16122 0.97818 3.02676 -0.93849 -3.07693 1.15708 -3.05834 1.08640 -0.96277 1.15902 -0.97942 -3.02859 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00002 -0.00001 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0.00004 0.00006 0.00007 0.00005 0.00007 0.00008 0.00005 0.00002 0.00004 0.00007 0.00004 0.00006 0.00009 0.00006 0.00008 0.00002 0.00003 0.00001 -0.00004 -0.00002 -0.00005 0.00000 0.00002 -0.00000 0.00001 0.00001 0.00001 0.00003 0.00003 0.00002 0.00003 0.00002 0.00002 -0.00005 -0.00004 -0.00004 -0.00004 -0.00003 -0.00003 -0.00003 -0.00002 -0.00002 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00006 -0.00003 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00002 -0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00006 0.00000 -0.00006 0.00001 -0.00001 0.00000 -0.00000 -0.00014 0.00011 0.00011 -0.00006 -0.00000 -0.00027 0.00003 -0.00005 0.00002 -0.00001 0.00001 0.00000 -0.00003 0.00002 0.00002 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 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0.00002 -0.00007 -0.00009 -0.00010 -0.00006 -0.00008 -0.00009 -0.00007 -0.00009 -0.00009 0.00003 0.00006 0.00006 0.00005 0.00008 0.00008 0.00005 0.00007 0.00008 2.05241 2.63038 2.63316 2.64773 2.05506 2.62781 2.05143 3.04218 2.65041 2.05361 2.63436 2.71858 3.04666 3.04588 1.60641 3.02609 2.07186 2.07199 2.07473 2.07106 2.07622 2.07030 2.72963 2.77680 2.78038 2.88515 2.06653 2.08294 2.88199 2.06468 2.08437 2.89170 2.06823 2.07317 2.89160 2.06816 2.07335 2.06784 2.07559 2.09375 2.09304 2.09638 2.12687 2.07679 2.07952 2.08543 2.10191 2.09584 2.11523 2.03553 2.13220 2.09758 2.08771 2.09788 1.90534 2.01022 2.00942 1.78367 1.66756 2.03145 1.62311 1.96732 1.98715 1.89360 1.88252 1.86748 1.85913 1.97136 1.89362 1.98083 1.85838 1.88930 1.86341 2.13441 2.02747 2.12131 2.00140 1.97840 1.96082 1.92162 1.87964 1.93133 1.93748 1.91536 1.87783 1.92545 1.88052 1.91848 1.94037 1.92168 1.87631 1.93659 1.90559 1.90121 1.93456 1.91339 1.87106 1.93262 1.90705 1.89888 1.93503 1.91682 1.87210 1.92661 1.92790 1.90618 1.92954 1.90557 1.86685 -3.13964 0.00489 0.00711 -3.13155 -3.14051 0.00213 -0.00407 3.13857 3.11668 -0.00235 -0.02785 3.13630 -3.13876 -0.00348 0.00179 3.13707 2.73102 -1.55830 0.88056 -0.43440 1.55947 -2.28486 -0.00544 3.13715 -3.12423 0.01836 0.00843 -3.13421 -3.13948 0.00107 0.49767 -1.63874 2.57537 -3.03902 -0.88740 1.17924 -0.97575 1.17587 -3.04069 0.81441 2.96603 -1.25052 3.00781 -1.21931 0.84881 1.01466 3.07073 -1.14434 -0.84528 1.21078 -3.00429 2.14751 -1.85191 -0.99310 1.29067 -2.95187 -0.83715 1.21088 1.03906 -3.12941 -1.08138 2.93686 0.81576 -1.22391 -1.04255 3.11954 1.07987 -0.97924 -3.11650 1.12869 -3.05900 1.08693 -0.95106 1.15069 -0.98656 -3.02456 0.98069 3.11693 -1.12751 3.06588 -1.08107 0.95768 -1.13982 0.99641 3.03516 0.93943 3.07880 -1.15580 3.05978 -1.08403 0.96455 -1.16129 0.97809 3.02667 -0.93846 -3.07687 1.15714 -3.05829 1.08648 -0.96269 1.15907 -0.97935 -3.02852 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000002 0.000842 0.000191 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.363117e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 2 3 3 4 4 5 5 7 7 10 10 10 11 12 13 13 13 17 17 17 21 22 22 23 23 23 24 24 24 25 25 25 28 28 28 31 31 2 3 4 5 6 7 8 10 21 9 21 11 13 17 12 22 14 15 16 18 19 20 22 23 24 25 26 27 28 29 30 31 32 33 31 34 35 36 37 1.0861 1.3919 1.3934 1.4011 1.0875 1.3906 1.0856 1.6099 1.4025 1.0867 1.394 1.4386 1.6122 1.6118 0.8501 1.6013 1.0964 1.0965 1.0979 1.096 1.0987 1.0956 1.4445 1.4694 1.4713 1.5268 1.0936 1.1022 1.5251 1.0926 1.103 1.5302 1.0945 1.0971 1.5302 1.0944 1.0972 1.0942 1.0984 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0005|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 3 2 2 5 2 2 7 3 3 10 4 4 9 5 5 5 11 11 13 10 10 10 10 14 14 15 10 10 10 18 18 19 5 5 7 21 21 23 22 22 22 25 25 26 22 22 22 28 28 29 23 23 23 31 31 32 24 24 24 31 31 34 25 25 25 28 28 36 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 10 10 10 10 10 10 11 13 13 13 13 13 13 17 17 17 17 17 17 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 28 28 28 28 28 28 31 31 31 31 31 31 3 4 4 5 6 6 7 8 8 10 21 21 9 21 21 11 13 17 13 17 17 12 14 15 16 15 16 16 18 19 20 19 20 20 7 22 22 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 31 34 35 34 35 35 28 36 37 36 37 37 119.9631 119.9229 120.1134 121.8613 118.9911 119.1474 119.4864 120.431 120.0826 121.1901 116.6269 122.1698 120.1819 119.6177 120.1994 109.1682 115.1851 115.1249 102.1909 95.5472 116.3936 93.0129 112.7178 113.8581 108.4943 107.8609 106.9983 106.5202 112.952 108.4952 113.492 106.477 108.2495 106.7662 122.2921 116.1662 121.5416 114.6721 113.3539 112.3479 110.1003 107.6955 110.6573 111.0111 109.7408 107.5912 110.3205 107.7464 109.9215 111.1755 110.1028 107.5038 110.9568 109.1826 108.932 110.8416 109.6298 107.2042 110.7303 109.2674 108.7982 110.8688 109.8254 107.2634 110.3866 110.4616 109.2153 110.5549 109.1802 106.9629 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 3 21 21 21 3 3 10 10 4 4 9 9 5 13 17 5 5 5 11 11 11 17 17 17 5 5 5 11 11 11 13 13 13 5 5 7 7 21 21 21 24 24 24 21 21 21 23 23 23 22 22 22 26 26 26 27 27 27 22 22 22 29 29 29 30 30 30 23 23 23 32 32 32 33 33 33 24 24 24 34 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 7 7 7 7 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 28 28 28 28 28 28 28 28 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 10 10 10 10 10 10 21 21 21 21 21 21 21 21 11 11 11 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 28 28 28 28 28 28 28 28 28 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 5 6 5 6 7 8 7 8 10 21 10 21 9 21 9 21 11 13 17 11 13 17 7 22 7 22 5 22 5 22 12 12 12 14 15 16 14 15 16 14 15 16 18 19 20 18 19 20 18 19 20 23 24 23 24 25 26 27 25 26 27 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 31 34 35 31 34 35 31 34 35 28 36 37 28 36 37 28 36 37 25 36 37 25 36 37 25 36 -179.8893 0.279 0.4049 -179.4268 -179.9388 0.1221 -0.2329 179.828 178.5757 -0.1321 -1.5928 179.6994 -179.8358 -0.198 0.1036 179.7414 156.4915 -89.2714 50.4667 -24.8732 89.364 -130.8979 -0.3127 179.7416 -179.0068 1.0475 0.4821 -179.5752 -179.8803 0.0625 28.4897 -93.9231 147.5277 -174.1202 -50.8399 67.5705 -55.9041 67.3762 -174.2134 46.665 169.9453 -71.6443 172.3311 -69.8649 48.6285 58.132 175.936 -65.5706 -48.4298 69.3742 -172.1323 123.059 -106.0888 -56.8871 73.9651 -169.1276 -47.9613 69.3819 59.5342 -179.2995 -61.9563 168.2698 46.739 -70.1255 -59.7321 178.7371 61.8725 -56.1093 -178.5638 64.6666 -175.2715 62.274 -54.4957 65.9259 -56.5286 -173.2983 56.188 178.5852 -64.6022 175.6616 -61.9412 54.8714 -65.3091 57.0881 173.9008 53.8295 176.4079 -66.2168 175.3158 -62.1057 55.2696 -66.5331 56.0453 173.4206 -53.7716 -176.2953 66.2957 -175.23 62.2463 -55.1626 66.4071 -56.1167 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 No pseudopotential on this center. 10 5 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 1 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 1 No pseudopotential on this center. 21 6 No pseudopotential on this center. 22 7 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 6 No pseudopotential on this center. 32 1 No pseudopotential on this center. 33 1 No pseudopotential on this center. 34 1 No pseudopotential on this center. 35 1 No pseudopotential on this center. 36 1 No pseudopotential on this center. 37 1 No pseudopotential on this center. 37 37 37 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.95679999999993 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1S 2S 3PX 3PY 3PZ 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 1 H 1S|2S|3PX|3PY|3PZ|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|5 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|6 H 1S|2S|3PX|3PY|3PZ|7 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|8 H 1S|2S|3PX|3PY|3PZ|9 H 1S|2S|3PX|3PY|3PZ|10 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|11 H 1S|2S|3PX|3PY|3PZ|12 H 1S|2S|3PX|3PY|3PZ|13 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|14 H 1S|2S|3PX|3PY|3PZ|15 H 1S|2S|3PX|3PY|3PZ|16 H 1S|2S|3PX|3PY|3PZ|17 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|18 H 1S|2S|3PX|3PY|3PZ|19 H 1S|2S|3PX|3PY|3PZ|20 H 1S|2S|3PX|3PY|3PZ|21 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|22 N 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 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|32 H 1S|2S|3PX|3PY|3PZ|33 H 1S|2S|3PX|3PY|3PZ|34 H 1S|2S|3PX|3PY|3PZ|35 H 1S|2S|3PX|3PY|3PZ|36 H 1S|2S|3PX|3PY|3PZ|37 H 1S|2S|3PX|3PY|3PZ 0.53335 0.33102 0.00739 0.00198 0.00262 1.99655 0.67825 0.74330 0.75167 0.56363 0.49066 0.24613 0.18292 0.42368 0.00311 0.00255 0.00637 0.01305 0.01001 1.99655 0.67694 0.75503 0.73641 0.56385 0.52276 0.20902 0.26620 0.43562 0.00272 0.00570 0.00307 0.01125 0.01306 1.99651 0.67678 0.74919 0.74256 0.57130 0.50447 0.21275 0.23877 0.42887 0.00290 0.00528 0.00389 0.01021 0.01273 1.99692 0.67830 0.76331 0.75812 0.52743 0.51930 0.14582 0.15172 0.36453 0.00281 0.00533 0.00488 0.01091 0.00830 0.53328 0.34171 0.00265 0.00666 0.00276 1.99654 0.67685 0.75874 0.73438 0.57518 0.47851 0.18972 0.23496 0.43367 0.00276 0.00641 0.00321 0.01012 0.01185 0.53302 0.32872 0.00397 0.00531 0.00281 0.53095 0.33790 0.00275 0.00658 0.00290 1.99677 0.52194 0.37043 0.56542 0.54955 0.34434 0.12455 0.14660 0.18403 0.01364 0.01140 0.01288 0.00936 0.01415 0.54606 0.43237 0.00248 0.00681 0.00147 0.43338 0.37798 0.00152 0.02032 0.00066 1.99667 0.64502 0.68587 0.68392 0.73417 0.61800 0.35003 0.33158 0.37219 0.00321 0.00489 0.00473 0.00297 0.00744 0.52338 0.36534 0.00424 0.00461 0.00302 0.52419 0.37474 0.00290 0.00530 0.00385 0.51986 0.36023 0.00521 0.00276 0.00418 1.99658 0.64228 0.68458 0.71929 0.70069 0.63287 0.35447 0.36808 0.35116 0.00883 0.00215 0.00217 0.00249 0.00774 0.52335 0.36398 0.00449 0.00482 0.00254 0.51987 0.36249 0.00549 0.00360 0.00312 0.52332 0.36335 0.00244 0.00299 0.00640 1.99667 0.67638 0.65892 0.77084 0.61272 0.41859 0.09218 0.15674 0.41500 0.00416 0.00640 0.00672 0.01921 0.01883 1.99738 0.75061 0.79043 0.94759 0.75899 0.88488 0.41316 0.60787 0.36181 0.00948 0.00905 0.00871 0.00851 0.00489 1.99673 0.65799 0.70889 0.71001 0.64686 0.52849 0.24418 0.30933 0.21348 0.01113 0.01104 0.01037 0.01189 0.00658 1.99676 0.65918 0.70904 0.70063 0.65463 0.52892 0.24048 0.29507 0.22605 0.01099 0.01093 0.00966 0.01261 0.00683 1.99685 0.64836 0.68479 0.70897 0.70514 0.58279 0.24370 0.33443 0.29325 0.00934 0.00649 0.00547 0.01083 0.00496 0.53098 0.31481 0.00292 0.00323 0.00460 0.52957 0.34662 0.00236 0.00670 0.00172 1.99685 0.64839 0.68594 0.71068 0.70320 0.58250 0.24355 0.33976 0.28609 0.00878 0.00669 0.00622 0.01059 0.00478 0.53065 0.31425 0.00293 0.00299 0.00504 0.52924 0.34896 0.00232 0.00670 0.00168 1.99680 0.64675 0.70828 0.70079 0.68465 0.58453 0.32396 0.31190 0.23604 0.01063 0.00622 0.00607 0.01229 0.00248 0.52923 0.32942 0.00274 0.00299 0.00546 0.52792 0.33398 0.00235 0.00662 0.00217 0.52916 0.32936 0.00276 0.00329 0.00514 0.52749 0.33405 0.00234 0.00660 0.00221 0.53009 0.33082 0.00670 0.00235 0.00213 0.52858 0.34492 0.00229 0.00670 0.00214 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 H C C C C H C H H B H H C H H H C H H H C N C C C H H C H H C H H H H H H 0.123643 -0.111886 -0.198185 -0.156218 0.062304 0.112934 -0.112912 0.126173 0.118910 0.134935 0.010812 0.166133 -0.440698 0.099415 0.089021 0.107763 -0.473389 0.100814 0.105431 0.101486 0.146662 -0.553339 -0.066964 -0.061784 -0.235359 0.143452 0.113036 -0.234032 0.144129 0.111099 -0.231386 0.130158 0.126961 0.130290 0.127322 0.127906 0.115363 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 52 53 54 55 56 57 58 59 60 61 O O O O O V V V V V -0.369017 -0.357483 -0.320534 -0.312000 -0.304363 0.072075 0.075131 0.139861 0.164555 0.174368 1.133374 1.364067 1.300620 1.459320 1.223820 1.344982 1.369275 1.004919 0.931170 1.014017 5.839784749335D+02 2.1777 -3.3649 0.8208 4.0913 -65.0498 -98.5416 -95.2829 -16.6444 5.2883 -0.2289 21.2416 -12.2502 -8.9914 -16.6444 5.2883 -0.2289 -1130.8289 -182.0543 -16.8916 -486.8199 -132.1185 25.5746 -458.6926 -57.6194 -6.0696 4.1294 -14157.6029 -1967.3535 -634.3111 -886.2402 78.4618 -613.8691 95.2900 -86.4853 125.3028 -3109.0126 -2750.8559 -436.8964 71.3806 -26.4933 -201.2281 0 -588.0616057 7.551E-9 8.923E-5 15.7926161,-9.1077056,-6.6849105,-12.3746827,3.9317043,-0.1701668 C01 [X(C13H22B1N1)] 0.8567619 -1.3238691 0.3229229 -0.000000253 -0.000001709 -0.000001593 0.000000904 -0.000000662 -0.000002273 -0.000000400 -0.000001704 0.000000628 0.000000631 -0.000000908 -0.000000153 -0.000003951 -0.000000093 -0.000011727 -0.000000868 -0.000000621 -0.000000828 0.000000434 -0.000001755 0.000000231 0.000000030 -0.000000587 -0.000000207 0.000000931 0.000000314 0.000000524 0.000310723 -0.000057600 0.000164973 -0.000288443 0.000221719 -0.000124878 -0.000093752 -0.000616597 -0.000016496 -0.000008425 0.000001038 -0.000009814 0.000000846 -0.000001118 -0.000003399 0.000000771 -0.000002315 0.000002668 0.000002061 -0.000003116 -0.000000861 0.000001464 -0.000004773 -0.000006025 -0.000000784 -0.000000798 -0.000001840 -0.000000740 0.000000601 0.000000428 -0.000001916 0.000001028 0.000000027 0.000008635 -0.000003664 -0.000004626 0.000066122 0.000462935 -0.000005232 0.000006167 -0.000001989 0.000001038 0.000006410 -0.000004442 -0.000001653 -0.000001603 -0.000001967 -0.000003256 -0.000000468 0.000003461 0.000001463 -0.000000181 0.000000409 0.000001527 -0.000002925 0.000000654 0.000008311 0.000000062 0.000002116 0.000001561 -0.000001719 0.000000450 0.000002893 -0.000003345 0.000002135 0.000000997 -0.000000679 0.000002045 0.000002768 -0.000000574 0.000001257 0.000001173 -0.000000802 0.000000960 0.000000084 0.000001251 0.000000947 -0.000000214 0.000002015 0.000001693 0.000001927 0.000002369 0.000002658 0.000001851 180.95679999999993 AuxInfo=1/0/N:13,17,31,2,4,25,28,3,7,23,24,5,21,10,22;12/E:(1,2)(6,7)(10,11);/CRV:4.3,5.3,8.3,9.3,12.3,13.3,14.4;/rA:37nHC3C3C3C3HC3HHB4HH0CHHHCHHHC3NCCCHHCHHCHHHHHH/rB:s1;s2;s2;s3;s3;s4;s4;s7;s5;s10;;s10;s13;s13;s13;s10;s17;s17;s17;s5s7;s21;s22;s22;s23;s23;s23;s24;s24;s24;s25s28;s25;s25;s28;s28;s31;s31;/rC:.3533,.521,.1088;1.429,.3764,.1471;2.2832,1.4575,-.05;1.9515,-.8904,.3997;3.6766,1.3158,-.0114;1.8557,2.4399,-.2365;3.3302,-1.065,.4481;1.29,-1.7367,.557;3.7499,-2.0486,.6416;4.6499,2.5707,-.2752;5.9249,2.3174,.3412;5.8476,1.4749,.259;5.0583,2.8102,-1.8163;5.8003,3.608,-1.9387;5.4423,1.9139,-2.3177;4.1618,3.1179,-2.3704;4.3172,3.8887,.591;5.0759,4.6725,.4851;3.3737,4.3169,.2256;4.1799,3.6863,1.6589;4.1707,.0274,.2394;5.6084,-.1085,.2713;6.1443,-.6659,1.5208;6.1579,-.7752,-.9196;7.6633,-.5158,1.5534;5.6791,-.1275,2.3513;5.873,-1.7296,1.6199;7.6753,-.6269,-.9569;5.6952,-.3208,-1.7989;5.8814,-1.843,-.9137;8.3043,-1.1703,.3278;8.0486,-.9582,2.4774;7.9151,.5518,1.5752;8.0678,-1.1497,-1.8346;7.9239,.4355,-1.0725;9.3857,-1.0031,.3265;8.148,-2.2564,.3747; Gaussian 16 GINC-IRENE3498 ZOUBRITL Pip_Me-TS1 DZ ES64L-G16RevC.01 17-Apr-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RwB97XD GenECP FTS # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSymm Freq Opt=(MaxStep=6,CalcFC,TS,NoEigenTest,NoFreeze) Pop=(Regular,Orbitals=20) Guess=TCheck Geom=Check 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.95679999999993 AuxInfo=1/0/N:13,17,31,2,4,25,28,3,7,23,24,5,21,10,22;12/E:(1,2)(6,7)(10,11);/CRV:4.3,5.3,8.3,9.3,12.3,13.3,14.4;/rA:37nHC3C3C3C3HC3HHB4HH0CHHHCHHHC3NCCCHHCHHCHHHHHH/rB:s1;s2;s2;s3;s3;s4;s4;s7;s5;s10;;s10;s13;s13;s13;s10;s17;s17;s17;s5s7;s21;s22;s22;s23;s23;s23;s24;s24;s24;s25s28;s25;s25;s28;s28;s31;s31;/rC:.3533,.521,.1088;1.429,.3764,.1471;2.2832,1.4575,-.05;1.9515,-.8904,.3997;3.6766,1.3158,-.0114;1.8557,2.4399,-.2365;3.3302,-1.065,.4481;1.29,-1.7367,.557;3.7499,-2.0486,.6416;4.6499,2.5707,-.2752;5.9249,2.3174,.3412;5.8476,1.4749,.259;5.0583,2.8102,-1.8163;5.8003,3.608,-1.9387;5.4423,1.9139,-2.3177;4.1618,3.1179,-2.3704;4.3172,3.8887,.591;5.0759,4.6725,.4851;3.3737,4.3169,.2256;4.1799,3.6863,1.6589;4.1707,.0274,.2394;5.6084,-.1085,.2713;6.1443,-.6659,1.5208;6.1579,-.7752,-.9196;7.6633,-.5158,1.5534;5.6791,-.1275,2.3513;5.873,-1.7296,1.6199;7.6753,-.6269,-.9569;5.6952,-.3208,-1.7989;5.8814,-1.843,-.9137;8.3043,-1.1703,.3278;8.0486,-.9582,2.4774;7.9151,.5518,1.5752;8.0678,-1.1497,-1.8346;7.9239,.4355,-1.0725;9.3857,-1.0031,.3265;8.148,-2.2564,.3747; NProcShared=64 Mem=60GB OldChk=Pip_Me-TS1_init_DZ.chk Chk=Pip_Me-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 Pip_Me-TS1 DZ Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "Pip_Me-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 1 2 2 3 3 4 4 5 5 7 7 10 10 10 11 12 13 13 13 17 17 17 21 22 22 23 23 23 24 24 24 25 25 25 28 28 28 31 31 2 3 4 5 6 7 8 10 21 9 21 11 13 17 12 22 14 15 16 18 19 20 22 23 24 25 26 27 28 29 30 31 32 33 31 34 35 36 37 1.0861 1.3919 1.3934 1.4011 1.0875 1.3906 1.0856 1.6099 1.4025 1.0867 1.394 1.4386 1.6122 1.6118 0.8501 1.6013 1.0964 1.0965 1.0979 1.096 1.0987 1.0956 1.4445 1.4694 1.4713 1.5268 1.0936 1.1022 1.5251 1.0926 1.103 1.5302 1.0945 1.0971 1.5302 1.0944 1.0972 1.0942 1.0984 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 1 1 3 2 2 5 2 2 7 3 3 10 4 4 9 5 5 5 11 11 13 10 10 10 10 14 14 15 10 10 10 18 18 19 5 5 7 21 21 23 22 22 22 25 25 26 22 22 22 28 28 29 23 23 23 31 31 32 24 24 24 31 31 34 25 25 25 28 28 36 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 10 10 10 10 10 10 11 13 13 13 13 13 13 17 17 17 17 17 17 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 28 28 28 28 28 28 31 31 31 31 31 31 3 4 4 5 6 6 7 8 8 10 21 21 9 21 21 11 13 17 13 17 17 12 14 15 16 15 16 16 18 19 20 19 20 20 7 22 22 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 31 34 35 34 35 35 28 36 37 36 37 37 119.9631 119.9229 120.1134 121.8613 118.9911 119.1474 119.4864 120.431 120.0826 121.1901 116.6269 122.1698 120.1819 119.6177 120.1994 109.1682 115.1851 115.1249 102.1909 95.5472 116.3936 93.0129 112.7178 113.8581 108.4943 107.8609 106.9983 106.5202 112.952 108.4952 113.492 106.477 108.2495 106.7662 122.2921 116.1662 121.5416 114.6721 113.3539 112.3479 110.1003 107.6955 110.6573 111.0111 109.7408 107.5912 110.3205 107.7464 109.9215 111.1755 110.1028 107.5038 110.9568 109.1826 108.932 110.8416 109.6298 107.2042 110.7303 109.2674 108.7982 110.8688 109.8254 107.2634 110.3866 110.4616 109.2153 110.5549 109.1802 106.9629 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 3 21 21 21 3 3 10 10 4 4 9 9 5 13 17 5 5 5 11 11 11 17 17 17 5 5 5 11 11 11 13 13 13 5 5 7 7 21 21 21 24 24 24 21 21 21 23 23 23 22 22 22 26 26 26 27 27 27 22 22 22 29 29 29 30 30 30 23 23 23 32 32 32 33 33 33 24 24 24 34 34 34 35 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 7 7 7 7 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 28 28 28 28 28 28 28 28 28 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 10 10 10 10 10 10 21 21 21 21 21 21 21 21 11 11 11 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 28 28 28 28 28 28 28 28 28 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 5 6 5 6 7 8 7 8 10 21 10 21 9 21 9 21 11 13 17 11 13 17 7 22 7 22 5 22 5 22 12 12 12 14 15 16 14 15 16 14 15 16 18 19 20 18 19 20 18 19 20 23 24 23 24 25 26 27 25 26 27 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 31 34 35 31 34 35 31 34 35 28 36 37 28 36 37 28 36 37 25 36 37 25 36 37 25 36 37 -179.8893 0.279 0.4049 -179.4268 -179.9388 0.1221 -0.2329 179.828 178.5757 -0.1321 -1.5928 179.6994 -179.8358 -0.198 0.1036 179.7414 156.4915 -89.2714 50.4667 -24.8732 89.364 -130.8979 -0.3127 179.7416 -179.0068 1.0475 0.4821 -179.5752 -179.8803 0.0625 28.4897 -93.9231 147.5277 -174.1202 -50.8399 67.5705 -55.9041 67.3762 -174.2134 46.665 169.9453 -71.6443 172.3311 -69.8649 48.6285 58.132 175.936 -65.5706 -48.4298 69.3742 -172.1323 123.059 -106.0888 -56.8871 73.9651 -169.1276 -47.9613 69.3819 59.5342 -179.2995 -61.9563 168.2698 46.739 -70.1255 -59.7321 178.7371 61.8725 -56.1093 -178.5638 64.6666 -175.2715 62.274 -54.4957 65.9259 -56.5286 -173.2983 56.188 178.5852 -64.6022 175.6616 -61.9412 54.8714 -65.3091 57.0881 173.9008 53.8295 176.4079 -66.2168 175.3158 -62.1057 55.2696 -66.5331 56.0453 173.4206 -53.7716 -176.2953 66.2957 -175.23 62.2463 -55.1626 66.4071 -56.1167 -173.5256 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 4 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.00366 0.00147 0.00169 0.00207 0.00480 0.00522 0.00582 0.00874 0.01421 0.01578 0.01766 0.01794 0.01842 0.01951 0.02120 0.02275 0.02503 0.02702 0.02774 0.02936 0.03030 0.03400 0.03499 0.03888 0.03974 0.03992 0.04035 0.04154 0.04195 0.04419 0.04430 0.04614 0.04866 0.05601 0.05726 0.05821 0.06293 0.06706 0.07001 0.07062 0.07576 0.07855 0.08374 0.08836 0.08889 0.09519 0.10344 0.10847 0.11025 0.11139 0.11221 0.11573 0.11748 0.11863 0.11992 0.12396 0.12798 0.13322 0.14848 0.15964 0.18353 0.18493 0.18848 0.19183 0.19479 0.20391 0.20549 0.22178 0.22656 0.23056 0.24330 0.26144 0.26350 0.26826 0.27079 0.29551 0.30917 0.31395 0.33107 0.33409 0.33525 0.33554 0.33669 0.33706 0.33760 0.33840 0.33892 0.34058 0.34364 0.34388 0.34430 0.34453 0.34621 0.34996 0.35245 0.36012 0.36288 0.36463 0.36699 0.37248 0.42510 0.46173 0.48367 0.49393 0.52623 1.686937435e-09 0.00000000e+00 Linear search 1 2 0.00010535 0.00000001 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 2.05238 2.63039 2.63284 2.64784 2.05505 2.62783 2.05148 3.04063 2.65105 2.05362 2.63488 2.74198 3.04435 3.04466 1.58508 3.09966 2.07174 2.07158 2.07464 2.07091 2.07612 2.07007 2.72819 2.77528 2.77874 2.88538 2.06673 2.08375 2.88207 2.06474 2.08523 2.89178 2.06835 2.07320 2.89168 2.06828 2.07337 2.06794 2.07564 2.09386 2.09352 2.09580 2.12705 2.07630 2.07983 2.08540 2.10190 2.09588 2.11110 2.03681 2.13503 2.09709 2.08937 2.09671 1.90685 2.01528 2.01198 1.78351 1.65274 2.03265 1.60210 1.96795 1.98758 1.89135 1.88333 1.86758 1.85938 1.97257 1.89073 1.98168 1.85789 1.89030 1.86357 2.13190 2.03103 2.12025 2.00107 1.97804 1.95948 1.92124 1.88057 1.93364 1.93673 1.91403 1.87709 1.92517 1.88173 1.92036 1.93994 1.92037 1.87530 1.93636 1.90625 1.90096 1.93426 1.91328 1.87131 1.93214 1.90786 1.89843 1.93473 1.91684 1.87253 1.92693 1.92811 1.90585 1.92982 1.90519 1.86673 -3.13948 0.00516 0.00770 -3.13084 -3.14035 0.00222 -0.00435 3.13822 3.11565 -0.00267 -0.02899 3.13587 -3.13886 -0.00377 0.00176 3.13685 2.70494 -1.58055 0.87025 -0.46126 1.53644 -2.29594 -0.00570 3.13748 -3.12367 0.01950 0.00900 -3.13426 -3.13910 0.00083 0.52725 -1.61567 2.60158 -3.03682 -0.88326 1.18242 -0.96930 1.18426 -3.03325 0.80392 2.95747 -1.26003 2.99963 -1.22925 0.83762 1.01219 3.06649 -1.14982 -0.83979 1.21451 -3.00180 2.14887 -1.85318 -0.99115 1.28999 -2.95062 -0.83645 1.21253 1.04244 -3.12658 -1.07760 2.93519 0.81403 -1.22615 -1.04630 3.11572 1.07554 -0.97996 -3.11714 1.12753 -3.06016 1.08585 -0.95267 1.15174 -0.98544 -3.02396 0.98190 3.11799 -1.12573 3.06815 -1.07895 0.96052 -1.13993 0.99616 3.03563 0.93769 3.07778 -1.15706 3.05853 -1.08457 0.96377 -1.16249 0.97759 3.02594 -0.93687 -3.07595 1.15828 -3.05719 1.08691 -0.96205 1.15980 -0.97928 -3.02824 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00027 -0.00002 -0.00001 -0.00011 0.00045 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00003 0.00000 0.00003 -0.00000 0.00001 -0.00001 -0.00002 0.00004 0.00002 -0.00001 -0.00008 0.00001 -0.00011 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00003 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00018 -0.00018 -0.00008 -0.00019 -0.00019 -0.00009 -0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00019 0.00016 0.00018 0.00002 0.00003 0.00003 0.00001 0.00002 0.00002 -0.00009 -0.00008 -0.00008 -0.00007 -0.00008 -0.00009 -0.00001 -0.00003 -0.00003 0.00004 0.00003 0.00002 0.00002 0.00001 0.00003 0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 0.00002 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00000 -0.00000 0.00000 -0.00001 -0.00001 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0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00018 -0.00018 -0.00008 -0.00019 -0.00019 -0.00009 -0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00019 0.00016 0.00018 0.00002 0.00003 0.00003 0.00001 0.00002 0.00002 -0.00009 -0.00008 -0.00008 -0.00007 -0.00008 -0.00009 -0.00001 -0.00003 -0.00003 0.00004 0.00003 0.00002 0.00002 0.00001 0.00003 0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 0.00002 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 2.05238 2.63039 2.63283 2.64784 2.05505 2.62783 2.05148 3.04062 2.65105 2.05362 2.63488 2.74225 3.04433 3.04465 1.58497 3.10011 2.07173 2.07158 2.07464 2.07091 2.07612 2.07007 2.72818 2.77527 2.77873 2.88538 2.06673 2.08375 2.88207 2.06474 2.08523 2.89178 2.06835 2.07320 2.89168 2.06828 2.07337 2.06794 2.07564 2.09386 2.09352 2.09579 2.12705 2.07630 2.07983 2.08540 2.10190 2.09588 2.11107 2.03681 2.13506 2.09709 2.08938 2.09670 1.90684 2.01532 2.01201 1.78349 1.65266 2.03266 1.60199 1.96795 1.98758 1.89134 1.88334 1.86758 1.85938 1.97258 1.89071 1.98168 1.85789 1.89030 1.86357 2.13189 2.03105 2.12024 2.00107 1.97804 1.95947 1.92124 1.88058 1.93366 1.93673 1.91402 1.87709 1.92517 1.88174 1.92037 1.93994 1.92037 1.87529 1.93636 1.90626 1.90095 1.93426 1.91328 1.87131 1.93214 1.90787 1.89843 1.93473 1.91684 1.87253 1.92693 1.92811 1.90584 1.92982 1.90519 1.86672 -3.13948 0.00516 0.00771 -3.13084 -3.14035 0.00222 -0.00435 3.13822 3.11564 -0.00267 -0.02900 3.13587 -3.13886 -0.00377 0.00176 3.13684 2.70476 -1.58073 0.87017 -0.46144 1.53625 -2.29603 -0.00570 3.13748 -3.12367 0.01951 0.00900 -3.13426 -3.13910 0.00082 0.52744 -1.61551 2.60176 -3.03680 -0.88323 1.18245 -0.96929 1.18428 -3.03323 0.80383 2.95740 -1.26011 2.99956 -1.22934 0.83753 1.01217 3.06646 -1.14985 -0.83975 1.21454 -3.00177 2.14889 -1.85317 -0.99112 1.29000 -2.95061 -0.83645 1.21254 1.04246 -3.12656 -1.07758 2.93518 0.81402 -1.22617 -1.04632 3.11570 1.07552 -0.97996 -3.11714 1.12752 -3.06017 1.08584 -0.95268 1.15175 -0.98543 -3.02395 0.98191 3.11800 -1.12572 3.06816 -1.07894 0.96053 -1.13993 0.99616 3.03563 0.93768 3.07777 -1.15707 3.05852 -1.08458 0.96377 -1.16250 0.97759 3.02593 -0.93686 -3.07594 1.15829 -3.05719 1.08691 -0.96204 1.15980 -0.97928 -3.02824 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000005 0.000001 0.000481 0.000105 0.000450 0.000300 0.001800 0.001200 YES YES YES YES 4.441003e-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 1 2 2 3 3 4 4 5 5 7 7 10 10 10 11 12 13 13 13 17 17 17 21 22 22 23 23 23 24 24 24 25 25 25 28 28 28 31 31 2 3 4 5 6 7 8 10 21 9 21 11 13 17 12 22 14 15 16 18 19 20 22 23 24 25 26 27 28 29 30 31 32 33 31 34 35 36 37 1.0861 1.3919 1.3932 1.4012 1.0875 1.3906 1.0856 1.609 1.4029 1.0867 1.3943 1.451 1.611 1.6112 0.8388 1.6403 1.0963 1.0962 1.0979 1.0959 1.0986 1.0954 1.4437 1.4686 1.4704 1.5269 1.0937 1.1027 1.5251 1.0926 1.1035 1.5303 1.0945 1.0971 1.5302 1.0945 1.0972 1.0943 1.0984 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 3 2 2 5 2 2 7 3 3 10 4 4 9 5 5 5 11 11 13 10 10 10 10 14 14 15 10 10 10 18 18 19 5 5 7 21 21 23 22 22 22 25 25 26 22 22 22 28 28 29 23 23 23 31 31 32 24 24 24 31 31 34 25 25 25 28 28 36 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 10 10 10 10 10 10 11 13 13 13 13 13 13 17 17 17 17 17 17 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 28 28 28 28 28 28 31 31 31 31 31 31 3 4 4 5 6 6 7 8 8 10 21 21 9 21 21 11 13 17 13 17 17 12 14 15 16 15 16 16 18 19 20 19 20 20 7 22 22 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 31 34 35 34 35 35 28 36 37 36 37 37 119.9694 119.9496 120.0802 121.871 118.9634 119.1654 119.4845 120.4302 120.0852 120.9571 116.7006 122.3282 120.1544 119.7119 120.1326 109.2547 115.4673 115.2782 102.1874 94.6949 116.4621 91.7936 112.7551 113.8798 108.3666 107.907 107.0042 106.5347 113.0201 108.3307 113.5418 106.4492 108.3061 106.7746 122.1492 116.3693 121.4815 114.653 113.3334 112.2699 110.0792 107.7489 110.7897 110.9666 109.6656 107.5494 110.3043 107.8152 110.0285 111.1503 110.0293 107.4467 110.9452 109.2203 108.9167 110.8248 109.623 107.2179 110.7035 109.3124 108.7723 110.8521 109.8266 107.2882 110.4049 110.4723 109.197 110.5704 109.1596 106.9555 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 3 21 21 21 3 3 10 10 4 4 9 9 5 13 17 5 5 5 11 11 11 17 17 17 5 5 5 11 11 11 13 13 13 5 5 7 7 21 21 21 24 24 24 21 21 21 23 23 23 22 22 22 26 26 26 27 27 27 22 22 22 29 29 29 30 30 30 23 23 23 32 32 32 33 33 33 24 24 24 34 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 7 7 7 7 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 28 28 28 28 28 28 28 28 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 10 10 10 10 10 10 21 21 21 21 21 21 21 21 11 11 11 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 28 28 28 28 28 28 28 28 28 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 5 6 5 6 7 8 7 8 10 21 10 21 9 21 9 21 11 13 17 11 13 17 7 22 7 22 5 22 5 22 12 12 12 14 15 16 14 15 16 14 15 16 18 19 20 18 19 20 18 19 20 23 24 23 24 25 26 27 25 26 27 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 31 34 35 31 34 35 31 34 35 28 36 37 28 36 37 28 36 37 25 36 37 25 36 37 25 36 -179.879 0.2955 0.4413 -179.3842 -179.929 0.1271 -0.2492 179.8069 178.5138 -0.1528 -1.6611 179.6722 -179.8434 -0.2161 0.1007 179.728 154.9816 -90.5588 49.8619 -26.4281 88.0315 -131.5478 -0.3265 179.7643 -178.9733 1.1175 0.5154 -179.58 -179.8572 0.0473 30.2093 -92.571 149.0598 -173.9969 -50.6073 67.7476 -55.5368 67.8529 -173.7923 46.061 169.4507 -72.1945 171.8663 -70.431 47.9924 57.994 175.6967 -65.88 -48.1163 69.5863 -171.9903 123.1211 -106.1794 -56.7887 73.9108 -169.0579 -47.9252 69.4727 59.7275 -179.1398 -61.7418 168.1742 46.6405 -70.2533 -59.9484 178.5178 61.6241 -56.1475 -178.5987 64.6027 -175.3344 62.2144 -54.5842 65.9898 -56.4615 -173.2601 56.259 178.6479 -64.4994 175.7919 -61.8192 55.0335 -65.3131 57.0758 173.9285 53.7258 176.3436 -66.2948 175.2407 -62.1415 55.2201 -66.6059 56.0119 173.3735 -53.6785 -176.2389 66.3646 -175.1643 62.2753 -55.1212 66.4517 -56.1087 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 No pseudopotential on this center. 10 5 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 1 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 1 No pseudopotential on this center. 21 6 No pseudopotential on this center. 22 7 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 6 No pseudopotential on this center. 32 1 No pseudopotential on this center. 33 1 No pseudopotential on this center. 34 1 No pseudopotential on this center. 35 1 No pseudopotential on this center. 36 1 No pseudopotential on this center. 37 1 No pseudopotential on this center. 37 37 37 1.00e+00 60 F 0.000000 1.086088 0.000000 2.151081 1.391936 0.000000 2.151976 1.393406 2.413554 0.000000 3.419216 2.441224 1.401119 2.830680 0.000000 2.461478 2.141832 1.087491 3.391922 2.151751 0.000000 3.390081 2.404734 2.776233 1.390573 2.449397 3.863589 0.000000 2.485032 2.156931 3.399713 1.085571 3.916252 4.288786 2.150696 0.000000 4.292276 3.392853 3.862920 2.152705 3.427956 4.950302 1.086725 2.481062 0.000000 4.775985 3.920175 2.625075 4.440344 1.609855 2.797520 3.934899 5.525892 4.794625 0.000000 5.858688 4.900852 3.762185 5.107031 2.486382 4.111803 4.264362 6.161559 4.886992 1.438612 0.000000 5.578545 4.554471 3.577772 4.560060 2.193506 4.136672 3.581065 5.583431 4.118398 1.709032 0.850076 0.000000 5.575259 4.790618 3.556720 5.315760 2.720243 3.590167 4.809428 6.364461 5.600019 1.612195 2.376618 2.590940 0.000000 6.587244 5.822538 4.534438 6.365293 3.671276 4.452139 5.799531 7.425394 6.546601 2.272987 2.622686 3.063025 1.096380 0.000000 5.807470 4.954409 3.915432 5.237808 2.965555 4.179948 4.580878 6.231576 5.227110 2.287213 2.732235 2.645081 1.096451 1.772471 0.000000 5.234040 4.617568 3.416127 5.350292 3.007947 3.214202 5.111944 6.354822 5.994490 2.219802 3.331901 3.529196 1.097907 1.763873 1.758469 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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 H 1S 2S 3PX 3PY 3PZ 21 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 22 N 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 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 32 H 1S 2S 3PX 3PY 3PZ 33 H 1S 2S 3PX 3PY 3PZ 34 H 1S 2S 3PX 3PY 3PZ 35 H 1S 2S 3PX 3PY 3PZ 36 H 1S 2S 3PX 3PY 3PZ 37 H 1S 2S 3PX 3PY 3PZ 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 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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 H 1S|2S|3PX|3PY|3PZ|10 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|11 H 1S|2S|3PX|3PY|3PZ|12 H 1S|2S|3PX|3PY|3PZ|13 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|14 H 1S|2S|3PX|3PY|3PZ|15 H 1S|2S|3PX|3PY|3PZ|16 H 1S|2S|3PX|3PY|3PZ|17 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|18 H 1S|2S|3PX|3PY|3PZ|19 H 1S|2S|3PX|3PY|3PZ|20 H 1S|2S|3PX|3PY|3PZ|21 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|22 N 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 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|32 H 1S|2S|3PX|3PY|3PZ|33 H 1S|2S|3PX|3PY|3PZ|34 H 1S|2S|3PX|3PY|3PZ|35 H 1S|2S|3PX|3PY|3PZ|36 H 1S|2S|3PX|3PY|3PZ|37 H 1S|2S|3PX|3PY|3PZ 0.53335 0.33102 0.00739 0.00198 0.00262 1.99655 0.67825 0.74330 0.75167 0.56363 0.49066 0.24613 0.18292 0.42368 0.00311 0.00255 0.00637 0.01305 0.01001 1.99655 0.67694 0.75503 0.73641 0.56385 0.52276 0.20902 0.26620 0.43562 0.00272 0.00570 0.00307 0.01125 0.01306 1.99651 0.67678 0.74919 0.74256 0.57130 0.50447 0.21275 0.23877 0.42887 0.00290 0.00528 0.00389 0.01021 0.01273 1.99692 0.67830 0.76331 0.75812 0.52743 0.51930 0.14582 0.15172 0.36453 0.00281 0.00533 0.00488 0.01091 0.00830 0.53328 0.34171 0.00265 0.00666 0.00276 1.99654 0.67685 0.75874 0.73438 0.57518 0.47851 0.18972 0.23496 0.43367 0.00276 0.00641 0.00321 0.01012 0.01185 0.53302 0.32872 0.00397 0.00531 0.00281 0.53095 0.33790 0.00275 0.00658 0.00290 1.99677 0.52194 0.37043 0.56542 0.54955 0.34434 0.12455 0.14660 0.18403 0.01364 0.01140 0.01288 0.00936 0.01415 0.54606 0.43237 0.00248 0.00681 0.00147 0.43338 0.37798 0.00152 0.02032 0.00066 1.99667 0.64502 0.68587 0.68392 0.73417 0.61800 0.35003 0.33158 0.37219 0.00321 0.00489 0.00473 0.00297 0.00744 0.52338 0.36534 0.00424 0.00461 0.00302 0.52419 0.37474 0.00290 0.00530 0.00385 0.51986 0.36023 0.00521 0.00276 0.00418 1.99658 0.64228 0.68458 0.71929 0.70069 0.63287 0.35447 0.36808 0.35116 0.00883 0.00215 0.00217 0.00249 0.00774 0.52335 0.36398 0.00449 0.00482 0.00254 0.51987 0.36249 0.00549 0.00360 0.00312 0.52332 0.36335 0.00244 0.00299 0.00640 1.99667 0.67638 0.65892 0.77084 0.61272 0.41859 0.09218 0.15674 0.41500 0.00416 0.00640 0.00672 0.01921 0.01883 1.99738 0.75061 0.79043 0.94759 0.75899 0.88488 0.41316 0.60787 0.36181 0.00948 0.00905 0.00871 0.00851 0.00489 1.99673 0.65799 0.70889 0.71001 0.64686 0.52849 0.24418 0.30933 0.21348 0.01113 0.01104 0.01037 0.01189 0.00658 1.99676 0.65918 0.70904 0.70063 0.65463 0.52892 0.24048 0.29507 0.22605 0.01099 0.01093 0.00966 0.01261 0.00683 1.99685 0.64836 0.68479 0.70897 0.70514 0.58279 0.24370 0.33443 0.29325 0.00934 0.00649 0.00547 0.01083 0.00496 0.53098 0.31481 0.00292 0.00323 0.00460 0.52957 0.34662 0.00236 0.00670 0.00172 1.99685 0.64839 0.68594 0.71068 0.70320 0.58250 0.24355 0.33976 0.28609 0.00878 0.00669 0.00622 0.01059 0.00478 0.53065 0.31425 0.00293 0.00299 0.00504 0.52924 0.34896 0.00232 0.00670 0.00168 1.99680 0.64675 0.70828 0.70079 0.68465 0.58453 0.32396 0.31190 0.23604 0.01063 0.00622 0.00607 0.01229 0.00248 0.52923 0.32942 0.00274 0.00299 0.00546 0.52792 0.33398 0.00235 0.00662 0.00217 0.52916 0.32936 0.00276 0.00329 0.00514 0.52749 0.33405 0.00234 0.00660 0.00221 0.53009 0.33082 0.00670 0.00235 0.00213 0.52858 0.34492 0.00229 0.00670 0.00214 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 H C C C C H C H H B H H C H H H C H H H C N C C C H H C H H C H H H H H H 0.123643 -0.111886 -0.198185 -0.156218 0.062304 0.112934 -0.112911 0.126173 0.118910 0.134935 0.010812 0.166133 -0.440698 0.099416 0.089021 0.107763 -0.473388 0.100814 0.105431 0.101485 0.146662 -0.553339 -0.066964 -0.061784 -0.235359 0.143452 0.113036 -0.234032 0.144129 0.111099 -0.231386 0.130158 0.126960 0.130290 0.127322 0.127906 0.115363 0.00000 2.1777 -3.3649 0.8208 4.0913 -65.0498 -98.5416 -95.2829 -16.6444 5.2883 -0.2289 21.2416 -12.2502 -8.9914 -16.6444 5.2883 -0.2289 -1130.8290 -182.0543 -16.8916 -486.8199 -132.1184 25.5746 -458.6926 -57.6194 -6.0696 4.1294 -14157.6048 -1967.3535 -634.3111 -886.2396 78.4619 -613.8691 95.2900 -86.4854 125.3028 -3109.0129 -2750.8561 -436.8964 71.3805 -26.4933 -201.2280 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.3741, EpsInf= 2.2383) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=2728249676. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 108 vectors produced by pass 0 Test12= 1.48D-14 1.00D-09 XBig12= 7.12D-02 9.84D-02. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.48D-14 1.00D-09 XBig12= 8.19D-03 2.27D-02. 108 vectors produced by pass 2 Test12= 1.48D-14 1.00D-09 XBig12= 1.56D-04 2.35D-03. 108 vectors produced by pass 3 Test12= 1.48D-14 1.00D-09 XBig12= 1.14D-06 1.19D-04. 108 vectors produced by pass 4 Test12= 1.48D-14 1.00D-09 XBig12= 5.40D-09 8.15D-06. 108 vectors produced by pass 5 Test12= 1.48D-14 1.00D-09 XBig12= 2.27D-11 6.41D-07. 86 vectors produced by pass 6 Test12= 1.48D-14 1.00D-09 XBig12= 9.21D-14 3.27D-08. 6 vectors produced by pass 7 Test12= 1.48D-14 1.00D-09 XBig12= 4.02D-16 1.34D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 740 with 114 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 187.406 -1.356 194.838 1.141 -11.914 128.122 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 1 6 6 6 6 1 6 1 1 5 1 1 6 1 1 1 6 1 1 1 6 7 6 6 6 1 1 6 1 1 6 1 1 1 1 1 1 -0.000000271 -0.000001698 -0.000001592 0.000000830 -0.000000711 -0.000002262 -0.000000384 -0.000001639 0.000000605 0.000000699 -0.000000979 -0.000000139 -0.000003882 -0.000000174 -0.000011703 -0.000000888 -0.000000588 -0.000000830 0.000000458 -0.000001691 0.000000201 0.000000018 -0.000000582 -0.000000211 0.000000909 0.000000345 0.000000510 0.000310732 -0.000057569 0.000165050 -0.000288462 0.000221754 -0.000124894 -0.000093747 -0.000616647 -0.000016507 -0.000008390 0.000001010 -0.000009820 0.000000852 -0.000001106 -0.000003393 0.000000772 -0.000002317 0.000002673 0.000002021 -0.000003101 -0.000000892 0.000001454 -0.000004755 -0.000006031 -0.000000787 -0.000000801 -0.000001839 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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 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 32 H 1S 2S 3PX 3PY 3PZ 33 H 1S 2S 3PX 3PY 3PZ 34 H 1S 2S 3PX 3PY 3PZ 35 H 1S 2S 3PX 3PY 3PZ 36 H 1S 2S 3PX 3PY 3PZ 37 H 1S 2S 3PX 3PY 3PZ 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 1 H 1S|2S|3PX|3PY|3PZ|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|5 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|6 H 1S|2S|3PX|3PY|3PZ|7 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|8 H 1S|2S|3PX|3PY|3PZ|9 H 1S|2S|3PX|3PY|3PZ|10 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|11 H 1S|2S|3PX|3PY|3PZ|12 H 1S|2S|3PX|3PY|3PZ|13 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|14 H 1S|2S|3PX|3PY|3PZ|15 H 1S|2S|3PX|3PY|3PZ|16 H 1S|2S|3PX|3PY|3PZ|17 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|18 H 1S|2S|3PX|3PY|3PZ|19 H 1S|2S|3PX|3PY|3PZ|20 H 1S|2S|3PX|3PY|3PZ|21 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|22 N 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 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|32 H 1S|2S|3PX|3PY|3PZ|33 H 1S|2S|3PX|3PY|3PZ|34 H 1S|2S|3PX|3PY|3PZ|35 H 1S|2S|3PX|3PY|3PZ|36 H 1S|2S|3PX|3PY|3PZ|37 H 1S|2S|3PX|3PY|3PZ 0.53335 0.33110 0.00739 0.00197 0.00263 1.99655 0.67819 0.74321 0.75179 0.56383 0.49063 0.24617 0.18285 0.42405 0.00310 0.00255 0.00636 0.01305 0.01002 1.99655 0.67693 0.75496 0.73650 0.56372 0.52243 0.20858 0.26634 0.43610 0.00273 0.00573 0.00306 0.01124 0.01306 1.99651 0.67685 0.74943 0.74265 0.57084 0.50434 0.21277 0.23857 0.42876 0.00289 0.00529 0.00390 0.01022 0.01274 1.99692 0.67806 0.76271 0.75811 0.52881 0.51933 0.14511 0.15057 0.36605 0.00280 0.00533 0.00483 0.01087 0.00833 0.53331 0.34203 0.00266 0.00666 0.00276 1.99654 0.67686 0.75872 0.73457 0.57490 0.47911 0.18889 0.23531 0.43381 0.00276 0.00639 0.00320 0.01014 0.01184 0.53303 0.32878 0.00396 0.00532 0.00280 0.53096 0.33810 0.00276 0.00658 0.00290 1.99678 0.52344 0.36618 0.56832 0.54651 0.34885 0.12559 0.14648 0.18268 0.01339 0.01185 0.01292 0.00952 0.01395 0.54501 0.42416 0.00238 0.00690 0.00153 0.43865 0.38186 0.00148 0.01930 0.00067 1.99668 0.64496 0.68658 0.68453 0.73408 0.61777 0.35030 0.33215 0.37067 0.00322 0.00499 0.00455 0.00294 0.00749 0.52332 0.36454 0.00423 0.00463 0.00301 0.52403 0.37311 0.00294 0.00533 0.00380 0.51968 0.35895 0.00518 0.00274 0.00424 1.99659 0.64205 0.68519 0.71966 0.70071 0.63351 0.35547 0.36787 0.35059 0.00868 0.00236 0.00215 0.00248 0.00765 0.52325 0.36280 0.00450 0.00482 0.00253 0.51966 0.36077 0.00546 0.00361 0.00315 0.52319 0.36178 0.00245 0.00298 0.00640 1.99667 0.67648 0.66082 0.76996 0.61086 0.41895 0.09285 0.15649 0.41390 0.00414 0.00645 0.00669 0.01914 0.01904 1.99737 0.75038 0.78938 0.95028 0.75733 0.88405 0.41150 0.61060 0.35906 0.00940 0.00894 0.00882 0.00846 0.00484 1.99673 0.65797 0.70838 0.70918 0.64796 0.52774 0.24412 0.30856 0.21425 0.01115 0.01102 0.01045 0.01201 0.00655 1.99676 0.65919 0.70882 0.70010 0.65522 0.52806 0.24070 0.29442 0.22616 0.01105 0.01093 0.00972 0.01273 0.00680 1.99685 0.64851 0.68517 0.70868 0.70476 0.58215 0.24426 0.33401 0.29283 0.00931 0.00652 0.00549 0.01081 0.00497 0.53117 0.31641 0.00292 0.00322 0.00462 0.52965 0.34875 0.00236 0.00670 0.00172 1.99685 0.64855 0.68631 0.71039 0.70287 0.58188 0.24396 0.33915 0.28596 0.00878 0.00670 0.00623 0.01058 0.00479 0.53088 0.31582 0.00294 0.00299 0.00504 0.52932 0.35138 0.00232 0.00669 0.00168 1.99680 0.64679 0.70807 0.70069 0.68479 0.58431 0.32367 0.31214 0.23631 0.01064 0.00622 0.00606 0.01231 0.00248 0.52933 0.33039 0.00274 0.00300 0.00545 0.52803 0.33518 0.00235 0.00661 0.00217 0.52926 0.33038 0.00276 0.00329 0.00515 0.52756 0.33518 0.00234 0.00660 0.00221 0.53015 0.33154 0.00670 0.00235 0.00213 0.52861 0.34533 0.00229 0.00670 0.00214 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 H C C C C H C H H B H H C H H H C H H H C N C C C H H C H H C H H H H H H 0.123559 -0.112346 -0.197927 -0.155758 0.062166 0.112583 -0.113029 0.126098 0.118700 0.133544 0.020024 0.158044 -0.440906 0.100271 0.090789 0.109208 -0.474965 0.102098 0.107344 0.103202 0.147546 -0.550414 -0.066073 -0.060651 -0.234310 0.141662 0.110830 -0.232997 0.142325 0.108596 -0.231281 0.129094 0.125651 0.129160 0.126120 0.127119 0.114927 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 52 53 54 55 56 57 58 59 60 61 O O O O O V V V V V -0.370403 -0.358747 -0.320029 -0.311096 -0.304459 0.072343 0.074840 0.138799 0.165031 0.174236 1.136126 1.364874 1.287543 1.468346 1.242428 1.343164 1.368854 1.005710 0.931763 1.004421 5.839794394800D+02 2.0977 -3.1239 0.7913 3.8451 -66.0548 -97.9149 -95.2796 -15.3715 5.1410 -0.2240 20.3616 -11.4985 -8.8631 -15.3715 5.1410 -0.2240 -1140.4954 -179.1642 -17.3023 -483.7270 -125.0626 24.8382 -458.9837 -56.9828 -6.0537 4.2503 -14244.3403 -1963.3598 -631.7836 -843.4182 76.9129 -597.2334 95.0593 -85.8796 124.2062 -3094.3701 -2754.1221 -435.8627 72.3679 -25.2411 -197.5098 0 -588.061585 3.898E-9 1.24E-6 15.1383564,-8.5488339,-6.5895226,-11.4283302,3.8221704,-0.1665657 C01 [X(C13H22B1N1)] 0.825297 -1.2290254 0.3113171 0.000000013 -0.000001163 -0.000001540 0.000000109 -0.000000882 -0.000001155 -0.000000449 -0.000001021 -0.000001294 0.000000350 -0.000000510 -0.000000502 0.000000131 0.000000084 -0.000000764 -0.000000318 -0.000000953 -0.000001775 0.000000399 -0.000000467 0.000000034 0.000000422 -0.000000748 -0.000000361 0.000000413 -0.000000132 0.000000563 -0.000001754 0.000001383 -0.000001719 0.000001508 0.000004309 0.000000485 0.000000162 -0.000007223 0.000000687 -0.000000301 -0.000000645 -0.000001078 -0.000000067 -0.000000613 -0.000000924 0.000000536 -0.000001055 -0.000000391 0.000000185 -0.000001156 -0.000001477 -0.000001639 0.000000141 -0.000001939 -0.000001055 0.000000139 -0.000001629 -0.000001010 -0.000000111 -0.000001855 -0.000001239 0.000000348 -0.000001410 -0.000000846 -0.000000680 0.000000111 0.000000161 0.000001718 -0.000000018 0.000000215 0.000000917 0.000001429 0.000000872 -0.000000711 0.000000337 -0.000000150 0.000001260 0.000001174 -0.000000558 0.000001046 0.000000353 -0.000000048 0.000000923 0.000000901 0.000000681 0.000000298 0.000001386 0.000000730 -0.000000272 0.000000352 0.000000842 -0.000000020 0.000001239 0.000000360 0.000000805 0.000001701 -0.000000442 0.000001618 0.000001536 -0.000000497 0.000001212 0.000000931 0.000000994 -0.000000021 0.000001615 0.000000417 0.000000230 0.000000952 0.000000280 0.000001118 0.000001985 0.000000594 0.000000834 0.000002059 180.95679999999993 AuxInfo=1/0/N:13,17,31,2,4,25,28,3,7,23,24,5,21,10,22;12/E:(1,2)(6,7)(10,11);/CRV:4.3,5.3,8.3,9.3,12.3,13.3,14.4;/rA:37nHC3C3C3C3HC3HHB4HH0CHHHCHHHC3NCCCHHCHHCHHHHHH/rB:s1;s2;s2;s3;s3;s4;s4;s7;s5;s10;;s10;s13;s13;s13;s10;s17;s17;s17;s5s7;s21;s22;s22;s23;s23;s23;s24;s24;s24;s25s28;s25;s25;s28;s28;s31;s31;/rC:.353,.52,.1174;1.4289,.3758,.1535;2.2824,1.4575,-.0435;1.9529,-.8907,.4036;3.676,1.3164,-.008;1.8538,2.4399,-.2274;3.3319,-1.0641,.4491;1.2924,-1.7377,.5611;3.7524,-2.0476,.6408;4.6425,2.5751,-.2738;5.9201,2.3424,.3733;5.8492,1.5125,.2739;5.0753,2.8041,-1.8086;5.814,3.6057,-1.9258;5.472,1.9062,-2.2965;4.1853,3.1019,-2.3783;4.3007,3.8975,.5807;5.0599,4.6812,.4795;3.3621,4.3224,.1992;4.1484,3.7017,1.6477;4.173,.0281,.2399;5.6097,-.1101,.2698;6.1454,-.6714,1.5167;6.1555,-.7776,-.9214;7.6646,-.5223,1.5486;5.682,-.1353,2.3498;5.8748,-1.7359,1.6148;7.6729,-.6299,-.9623;5.6914,-.3244,-1.8006;5.8798,-1.8461,-.9155;8.3042,-1.1745,.3209;8.051,-.967,2.4711;7.9168,.5451,1.5722;8.0639,-1.1523,-1.841;7.9213,.4326,-1.0773;9.3856,-1.0073,.3183;8.1481,-2.2608,.3665; Gaussian 16 GINC-IRENE3498 ZOUBRITL Pip_Me-TS1 DZ ES64L-G16RevC.01 RwB97XD GenECP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/GenECP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.95679999999993 AuxInfo=1/0/N:13,17,31,2,4,25,28,3,7,23,24,5,21,10,22;12/E:(1,2)(6,7)(10,11);/CRV:4.3,5.3,8.3,9.3,12.3,13.3,14.4;/rA:37nHC3C3C3C3HC3HHB4HH0CHHHCHHHC3NCCCHHCHHCHHHHHH/rB:s1;s2;s2;s3;s3;s4;s4;s7;s5;s10;;s10;s13;s13;s13;s10;s17;s17;s17;s5s7;s21;s22;s22;s23;s23;s23;s24;s24;s24;s25s28;s25;s25;s28;s28;s31;s31;/rC:.353,.52,.1174;1.4289,.3758,.1535;2.2824,1.4575,-.0435;1.9529,-.8907,.4036;3.676,1.3164,-.008;1.8538,2.4399,-.2274;3.3319,-1.0641,.4491;1.2924,-1.7377,.5611;3.7524,-2.0476,.6408;4.6425,2.5751,-.2738;5.9201,2.3424,.3733;5.8492,1.5125,.2739;5.0753,2.8041,-1.8086;5.814,3.6057,-1.9258;5.472,1.9062,-2.2965;4.1853,3.1019,-2.3783;4.3007,3.8975,.5807;5.0599,4.6812,.4795;3.3621,4.3224,.1992;4.1484,3.7017,1.6477;4.173,.0281,.2399;5.6097,-.1101,.2698;6.1454,-.6714,1.5167;6.1555,-.7776,-.9214;7.6646,-.5223,1.5486;5.682,-.1353,2.3498;5.8748,-1.7359,1.6148;7.6729,-.6299,-.9623;5.6914,-.3244,-1.8006;5.8798,-1.8461,-.9155;8.3042,-1.1745,.3209;8.051,-.967,2.4711;7.9168,.5451,1.5722;8.0639,-1.1523,-1.841;7.9213,.4326,-1.0773;9.3856,-1.0073,.3183;8.1481,-2.2608,.3665; Pip_Me-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 1 2 2 3 3 4 4 5 5 7 7 10 10 10 11 12 13 13 13 17 17 17 21 22 22 23 23 23 24 24 24 25 25 25 28 28 28 31 31 2 3 4 5 6 7 8 10 21 9 21 11 13 17 12 22 14 15 16 18 19 20 22 23 24 25 26 27 28 29 30 31 32 33 31 34 35 36 37 1.0861 1.3919 1.3932 1.4012 1.0875 1.3906 1.0856 1.609 1.4029 1.0867 1.3943 1.451 1.611 1.6112 0.8388 1.6403 1.0963 1.0962 1.0979 1.0959 1.0986 1.0954 1.4437 1.4686 1.4704 1.5269 1.0937 1.1027 1.5251 1.0926 1.1035 1.5303 1.0945 1.0971 1.5302 1.0945 1.0972 1.0943 1.0984 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 1 1 3 2 2 5 2 2 7 3 3 10 4 4 9 5 5 5 11 11 13 10 10 10 10 14 14 15 10 10 10 18 18 19 5 5 7 21 21 23 22 22 22 25 25 26 22 22 22 28 28 29 23 23 23 31 31 32 24 24 24 31 31 34 25 25 25 28 28 36 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 10 10 10 10 10 10 11 13 13 13 13 13 13 17 17 17 17 17 17 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 28 28 28 28 28 28 31 31 31 31 31 31 3 4 4 5 6 6 7 8 8 10 21 21 9 21 21 11 13 17 13 17 17 12 14 15 16 15 16 16 18 19 20 19 20 20 7 22 22 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 31 34 35 34 35 35 28 36 37 36 37 37 119.9694 119.9496 120.0802 121.871 118.9634 119.1654 119.4845 120.4302 120.0852 120.9571 116.7006 122.3282 120.1544 119.7119 120.1326 109.2547 115.4673 115.2782 102.1874 94.6949 116.4621 91.7936 112.7551 113.8798 108.3666 107.907 107.0042 106.5347 113.0201 108.3307 113.5418 106.4492 108.3061 106.7746 122.1492 116.3693 121.4815 114.653 113.3334 112.2699 110.0792 107.7489 110.7897 110.9666 109.6656 107.5494 110.3043 107.8152 110.0285 111.1503 110.0293 107.4467 110.9452 109.2203 108.9167 110.8248 109.623 107.2179 110.7035 109.3124 108.7723 110.8521 109.8266 107.2882 110.4049 110.4723 109.197 110.5704 109.1596 106.9555 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 3 21 21 21 3 3 10 10 4 4 9 9 5 13 17 5 5 5 11 11 11 17 17 17 5 5 5 11 11 11 13 13 13 5 5 7 7 21 21 21 24 24 24 21 21 21 23 23 23 22 22 22 26 26 26 27 27 27 22 22 22 29 29 29 30 30 30 23 23 23 32 32 32 33 33 33 24 24 24 34 34 34 35 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 7 7 7 7 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 28 28 28 28 28 28 28 28 28 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 10 10 10 10 10 10 21 21 21 21 21 21 21 21 11 11 11 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 28 28 28 28 28 28 28 28 28 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 5 6 5 6 7 8 7 8 10 21 10 21 9 21 9 21 11 13 17 11 13 17 7 22 7 22 5 22 5 22 12 12 12 14 15 16 14 15 16 14 15 16 18 19 20 18 19 20 18 19 20 23 24 23 24 25 26 27 25 26 27 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 31 34 35 31 34 35 31 34 35 28 36 37 28 36 37 28 36 37 25 36 37 25 36 37 25 36 37 -179.879 0.2955 0.4413 -179.3842 -179.929 0.1271 -0.2492 179.8069 178.5138 -0.1528 -1.6611 179.6722 -179.8434 -0.2161 0.1007 179.728 154.9816 -90.5588 49.8619 -26.4281 88.0315 -131.5478 -0.3265 179.7643 -178.9733 1.1175 0.5154 -179.58 -179.8572 0.0473 30.2093 -92.571 149.0598 -173.9969 -50.6073 67.7476 -55.5368 67.8529 -173.7923 46.061 169.4507 -72.1945 171.8663 -70.431 47.9924 57.994 175.6967 -65.88 -48.1163 69.5863 -171.9903 123.1211 -106.1794 -56.7887 73.9108 -169.0579 -47.9252 69.4727 59.7275 -179.1398 -61.7418 168.1742 46.6405 -70.2533 -59.9484 178.5178 61.6241 -56.1475 -178.5987 64.6027 -175.3344 62.2144 -54.5842 65.9898 -56.4615 -173.2601 56.259 178.6479 -64.4994 175.7919 -61.8192 55.0335 -65.3131 57.0758 173.9285 53.7258 176.3436 -66.2948 175.2407 -62.1415 55.2201 -66.6059 56.0119 173.3735 -53.6785 -176.2389 66.3646 -175.1643 62.2753 -55.1212 66.4517 -56.1087 -173.5052 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.00328 0.00158 0.00203 0.00257 0.00475 0.00523 0.00560 0.00864 0.01388 0.01563 0.01756 0.01794 0.01841 0.01872 0.02102 0.02274 0.02492 0.02670 0.02759 0.02929 0.03004 0.03389 0.03444 0.03885 0.03965 0.03973 0.04035 0.04156 0.04204 0.04409 0.04430 0.04583 0.04865 0.05608 0.05629 0.05730 0.06289 0.06710 0.06931 0.07024 0.07567 0.07854 0.08370 0.08839 0.08889 0.09434 0.10342 0.10850 0.11007 0.11086 0.11203 0.11550 0.11680 0.11858 0.11980 0.12392 0.12796 0.13158 0.14799 0.15643 0.17694 0.18461 0.18821 0.19140 0.19494 0.20229 0.20735 0.22353 0.22712 0.23049 0.24390 0.26119 0.26215 0.26816 0.27068 0.29543 0.30860 0.31306 0.32957 0.33289 0.33544 0.33563 0.33622 0.33664 0.33739 0.33761 0.33885 0.34057 0.34358 0.34399 0.34414 0.34478 0.34594 0.34975 0.35139 0.35974 0.36242 0.36445 0.36682 0.37110 0.42412 0.45637 0.48212 0.49084 0.52499 R16 R12 R15 A22 D20 1 0.77001 0.30242 -0.22036 -0.18695 -0.15158 D21 D17 D18 A20 D31 Angle between quadratic step and forces= 98.49 degrees. 1 2 0.00010202 0.00000001 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 2.05238 2.63039 2.63284 2.64784 2.05505 2.62783 2.05148 3.04063 2.65105 2.05362 2.63488 2.74198 3.04435 3.04466 1.58508 3.09966 2.07174 2.07158 2.07464 2.07091 2.07612 2.07007 2.72819 2.77528 2.77874 2.88538 2.06673 2.08375 2.88207 2.06474 2.08523 2.89178 2.06835 2.07320 2.89168 2.06828 2.07337 2.06794 2.07564 2.09386 2.09352 2.09580 2.12705 2.07630 2.07983 2.08540 2.10190 2.09588 2.11110 2.03681 2.13503 2.09709 2.08937 2.09671 1.90685 2.01528 2.01198 1.78351 1.65274 2.03265 1.60210 1.96795 1.98758 1.89135 1.88333 1.86758 1.85938 1.97257 1.89073 1.98168 1.85789 1.89030 1.86357 2.13190 2.03103 2.12025 2.00107 1.97804 1.95948 1.92124 1.88057 1.93364 1.93673 1.91403 1.87709 1.92517 1.88173 1.92036 1.93994 1.92037 1.87530 1.93636 1.90625 1.90096 1.93426 1.91328 1.87131 1.93214 1.90786 1.89843 1.93473 1.91684 1.87253 1.92693 1.92811 1.90585 1.92982 1.90519 1.86673 -3.13948 0.00516 0.00770 -3.13084 -3.14035 0.00222 -0.00435 3.13822 3.11565 -0.00267 -0.02899 3.13587 -3.13886 -0.00377 0.00176 3.13685 2.70494 -1.58055 0.87025 -0.46126 1.53644 -2.29594 -0.00570 3.13748 -3.12367 0.01950 0.00900 -3.13426 -3.13910 0.00083 0.52725 -1.61567 2.60158 -3.03682 -0.88326 1.18242 -0.96930 1.18426 -3.03325 0.80392 2.95747 -1.26003 2.99963 -1.22925 0.83762 1.01219 3.06649 -1.14982 -0.83979 1.21451 -3.00180 2.14887 -1.85318 -0.99115 1.28999 -2.95062 -0.83645 1.21253 1.04244 -3.12658 -1.07760 2.93519 0.81403 -1.22615 -1.04630 3.11572 1.07554 -0.97996 -3.11714 1.12753 -3.06016 1.08585 -0.95267 1.15174 -0.98544 -3.02396 0.98190 3.11799 -1.12573 3.06815 -1.07895 0.96052 -1.13993 0.99616 3.03563 0.93769 3.07778 -1.15706 3.05853 -1.08457 0.96377 -1.16249 0.97759 3.02594 -0.93687 -3.07595 1.15828 -3.05719 1.08691 -0.96205 1.15980 -0.97928 -3.02824 -0.00000 0.00000 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-0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 2.05238 2.63039 2.63283 2.64784 2.05505 2.62783 2.05148 3.04062 2.65105 2.05362 2.63488 2.74226 3.04433 3.04465 1.58497 3.10011 2.07173 2.07158 2.07464 2.07091 2.07612 2.07007 2.72818 2.77527 2.77873 2.88538 2.06673 2.08375 2.88207 2.06475 2.08523 2.89178 2.06835 2.07320 2.89168 2.06828 2.07337 2.06794 2.07564 2.09386 2.09352 2.09579 2.12705 2.07630 2.07983 2.08540 2.10190 2.09588 2.11106 2.03681 2.13506 2.09709 2.08938 2.09670 1.90684 2.01532 2.01201 1.78349 1.65266 2.03266 1.60200 1.96795 1.98758 1.89134 1.88334 1.86758 1.85938 1.97258 1.89071 1.98168 1.85789 1.89030 1.86357 2.13189 2.03105 2.12024 2.00107 1.97804 1.95947 1.92124 1.88058 1.93366 1.93673 1.91402 1.87709 1.92517 1.88174 1.92037 1.93994 1.92037 1.87529 1.93636 1.90626 1.90095 1.93426 1.91328 1.87131 1.93214 1.90787 1.89843 1.93473 1.91684 1.87253 1.92693 1.92811 1.90584 1.92982 1.90519 1.86672 -3.13948 0.00516 0.00771 -3.13084 -3.14035 0.00222 -0.00435 3.13822 3.11564 -0.00267 -0.02900 3.13587 -3.13886 -0.00377 0.00176 3.13684 2.70477 -1.58073 0.87018 -0.46143 1.53626 -2.29602 -0.00570 3.13748 -3.12367 0.01951 0.00900 -3.13426 -3.13910 0.00083 0.52742 -1.61552 2.60174 -3.03680 -0.88323 1.18245 -0.96929 1.18428 -3.03323 0.80383 2.95740 -1.26011 2.99956 -1.22933 0.83754 1.01217 3.06646 -1.14985 -0.83974 1.21455 -3.00177 2.14890 -1.85316 -0.99112 1.29001 -2.95061 -0.83645 1.21254 1.04246 -3.12656 -1.07758 2.93518 0.81402 -1.22617 -1.04632 3.11570 1.07552 -0.97996 -3.11714 1.12752 -3.06017 1.08584 -0.95268 1.15174 -0.98543 -3.02395 0.98191 3.11800 -1.12572 3.06816 -1.07894 0.96053 -1.13993 0.99616 3.03563 0.93768 3.07777 -1.15707 3.05852 -1.08458 0.96377 -1.16250 0.97759 3.02593 -0.93686 -3.07594 1.15829 -3.05719 1.08691 -0.96204 1.15980 -0.97928 -3.02824 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000005 0.000001 0.000455 0.000102 0.000450 0.000300 0.001800 0.001200 YES YES YES YES 4.237109e-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 1 2 2 3 3 4 4 5 5 7 7 10 10 10 11 12 13 13 13 17 17 17 21 22 22 23 23 23 24 24 24 25 25 25 28 28 28 31 31 2 3 4 5 6 7 8 10 21 9 21 11 13 17 12 22 14 15 16 18 19 20 22 23 24 25 26 27 28 29 30 31 32 33 31 34 35 36 37 1.0861 1.3919 1.3932 1.4012 1.0875 1.3906 1.0856 1.609 1.4029 1.0867 1.3943 1.451 1.611 1.6112 0.8388 1.6403 1.0963 1.0962 1.0979 1.0959 1.0986 1.0954 1.4437 1.4686 1.4704 1.5269 1.0937 1.1027 1.5251 1.0926 1.1035 1.5303 1.0945 1.0971 1.5302 1.0945 1.0972 1.0943 1.0984 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 3 2 2 5 2 2 7 3 3 10 4 4 9 5 5 5 11 11 13 10 10 10 10 14 14 15 10 10 10 18 18 19 5 5 7 21 21 23 22 22 22 25 25 26 22 22 22 28 28 29 23 23 23 31 31 32 24 24 24 31 31 34 25 25 25 28 28 36 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 10 10 10 10 10 10 11 13 13 13 13 13 13 17 17 17 17 17 17 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 28 28 28 28 28 28 31 31 31 31 31 31 3 4 4 5 6 6 7 8 8 10 21 21 9 21 21 11 13 17 13 17 17 12 14 15 16 15 16 16 18 19 20 19 20 20 7 22 22 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 31 34 35 34 35 35 28 36 37 36 37 37 119.9694 119.9496 120.0802 121.871 118.9634 119.1654 119.4845 120.4302 120.0852 120.9571 116.7006 122.3282 120.1544 119.7119 120.1326 109.2547 115.4673 115.2782 102.1874 94.6949 116.4621 91.7936 112.7551 113.8798 108.3666 107.907 107.0042 106.5347 113.0201 108.3307 113.5418 106.4492 108.3061 106.7746 122.1492 116.3693 121.4815 114.653 113.3334 112.2699 110.0792 107.7489 110.7897 110.9666 109.6656 107.5494 110.3043 107.8152 110.0285 111.1503 110.0293 107.4467 110.9452 109.2203 108.9167 110.8248 109.623 107.2179 110.7035 109.3124 108.7723 110.8521 109.8266 107.2882 110.4049 110.4723 109.197 110.5704 109.1596 106.9555 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 3 21 21 21 3 3 10 10 4 4 9 9 5 13 17 5 5 5 11 11 11 17 17 17 5 5 5 11 11 11 13 13 13 5 5 7 7 21 21 21 24 24 24 21 21 21 23 23 23 22 22 22 26 26 26 27 27 27 22 22 22 29 29 29 30 30 30 23 23 23 32 32 32 33 33 33 24 24 24 34 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 7 7 7 7 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 28 28 28 28 28 28 28 28 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 10 10 10 10 10 10 21 21 21 21 21 21 21 21 11 11 11 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 28 28 28 28 28 28 28 28 28 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 5 6 5 6 7 8 7 8 10 21 10 21 9 21 9 21 11 13 17 11 13 17 7 22 7 22 5 22 5 22 12 12 12 14 15 16 14 15 16 14 15 16 18 19 20 18 19 20 18 19 20 23 24 23 24 25 26 27 25 26 27 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 31 34 35 31 34 35 31 34 35 28 36 37 28 36 37 28 36 37 25 36 37 25 36 37 25 36 -179.879 0.2955 0.4413 -179.3842 -179.929 0.1271 -0.2492 179.8069 178.5138 -0.1528 -1.6611 179.6722 -179.8434 -0.2161 0.1007 179.728 154.9816 -90.5588 49.8619 -26.4281 88.0315 -131.5478 -0.3265 179.7643 -178.9733 1.1175 0.5154 -179.58 -179.8572 0.0473 30.2093 -92.571 149.0598 -173.9969 -50.6073 67.7476 -55.5368 67.8529 -173.7923 46.061 169.4507 -72.1945 171.8663 -70.431 47.9924 57.994 175.6967 -65.88 -48.1163 69.5863 -171.9903 123.1211 -106.1794 -56.7887 73.9108 -169.0579 -47.9252 69.4727 59.7275 -179.1398 -61.7418 168.1742 46.6405 -70.2533 -59.9484 178.5178 61.6241 -56.1475 -178.5987 64.6027 -175.3344 62.2144 -54.5842 65.9898 -56.4615 -173.2601 56.259 178.6479 -64.4994 175.7919 -61.8192 55.0335 -65.3131 57.0758 173.9285 53.7258 176.3436 -66.2948 175.2407 -62.1415 55.2201 -66.6059 56.0119 173.3735 -53.6785 -176.2389 66.3646 -175.1643 62.2753 -55.1212 66.4517 -56.1087 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1.086075 0.000000 2.151142 1.391942 0.000000 2.152097 1.393237 2.413010 0.000000 3.419387 2.441395 1.401178 2.830141 0.000000 2.461118 2.141532 1.087484 3.391285 2.151994 0.000000 3.390112 2.404576 2.775337 1.390586 2.448244 3.862682 0.000000 2.485297 2.156794 3.399320 1.085599 3.915739 4.288297 2.150758 0.000000 4.292120 3.392509 3.862028 2.152426 3.426860 4.949399 1.086727 2.480681 0.000000 4.772384 3.917468 2.621402 4.438937 1.609035 2.792368 3.934920 5.524508 4.795646 0.000000 5.863391 4.907881 3.766931 5.117895 2.496839 4.111668 4.278890 6.172398 4.903385 1.450995 0.000000 5.587272 4.565743 3.581304 4.579700 2.200155 4.132173 3.606471 5.604564 4.148046 1.698571 0.838790 0.000000 5.588082 4.800310 3.567768 5.319277 2.722783 3.607117 4.806197 6.368221 5.593671 1.611001 2.384883 2.569771 0.000000 6.596838 5.829645 4.541961 6.367986 3.672832 4.463976 5.797187 7.428418 6.541977 2.272336 2.625424 3.036569 1.096316 0.000000 5.826907 4.969079 3.930760 5.243792 2.968324 4.202155 4.576146 6.238074 5.217074 2.286241 2.742117 2.627587 1.096233 1.772762 0.000000 5.251786 4.630285 3.431623 5.353807 3.010936 3.240490 5.106637 6.358554 5.984989 2.217022 3.340306 3.511182 1.097851 1.763844 1.758416 0.000000 5.215926 4.564210 3.227448 5.335731 2.720084 2.960568 5.056961 6.387917 5.970647 1.611167 2.254761 2.860065 2.739416 2.942412 3.689979 3.066248 0.000000 6.292977 5.641582 4.287220 6.380099 3.670840 3.975243 5.999633 7.443363 6.856636 2.275461 2.494291 3.271988 2.959605 2.740582 3.946791 3.380232 1.095877 0.000000 4.849679 4.394896 3.071174 5.404061 3.029454 2.449667 5.392339 6.414015 6.397231 2.217262 3.239475 3.753189 3.044937 3.322814 4.064316 2.968294 1.098637 1.757781 0.000000 5.183619 4.548651 3.373212 5.240061 2.941813 3.220801 4.981563 6.238959 5.850260 2.281606 2.571144 3.093943 3.689297 3.943745 4.531326 4.070583 1.095435 1.776243 1.761150 0.000000 3.853456 2.767403 2.387011 2.408289 1.402873 3.378453 1.394317 3.393985 2.155552 2.640318 2.902786 2.239275 3.566057 4.492438 3.412960 4.037738 3.886427 4.742939 4.370345 3.934151 0.000000 5.296544 4.210616 3.691454 3.741619 2.418971 4.566985 2.476047 4.623118 2.709495 2.905425 2.474271 1.640271 3.619139 4.320811 3.266584 4.399824 4.227450 4.827387 4.970330 4.308624 1.443694 0.000000 6.076913 5.020003 4.678592 4.343294 3.517643 5.580338 3.034781 5.059789 2.896174 4.000553 3.231269 2.530231 4.927687 5.500357 4.651719 5.766350 5.015335 5.559212 5.866880 4.809246 2.451503 1.468613 0.000000 6.035848 4.982617 4.557093 4.407949 3.371474 5.416543 3.151661 5.173886 3.135005 3.734839 3.386161 2.601397 3.844831 4.509837 3.092090 4.588556 5.249105 5.741245 5.921891 5.540102 2.434772 1.470445 2.440454 0.000000 7.522918 6.452719 5.951716 5.837020 4.659709 6.759821 4.502804 6.561814 4.296105 4.695596 3.554038 3.010225 5.388943 5.704075 5.048814 6.376609 5.638042 5.916474 6.618436 5.496885 3.769240 2.455177 1.526878 2.905793 0.000000 5.814678 4.813906 4.452178 4.273698 3.419092 5.284739 3.162008 5.003530 3.209545 3.912769 3.178347 2.655676 5.128352 5.682617 5.079349 5.922298 4.615240 5.204188 5.466007 4.191285 2.599064 2.081393 1.093665 3.367077 2.173135 0.000000 6.149903 5.134288 5.084597 4.190818 4.096869 6.082728 2.876940 4.701985 2.355995 4.865150 4.263269 3.514381 5.741967 6.408679 5.359602 6.496386 5.939831 6.567502 6.709684 5.705121 2.810357 2.126566 1.102672 2.725654 2.163432 1.771792 0.000000 7.487888 6.422149 5.853091 5.886575 4.546834 6.620140 4.585269 6.652694 4.466545 4.464235 3.700075 3.073108 4.388216 4.724849 3.613328 5.300470 5.852347 6.092201 6.667635 6.164146 3.758658 2.458580 2.912102 1.525125 2.513183 3.895865 3.331248 0.000000 5.735045 4.741133 4.228953 4.376755 3.157144 4.984403 3.343040 5.189129 3.562325 3.440668 3.448175 2.775362 3.188592 3.933949 2.295541 3.787029 5.042724 5.536602 5.569353 5.520973 2.567844 2.083052 3.366204 1.092616 3.892303 4.154699 3.700132 2.173091 0.000000 6.100013 5.088205 4.961346 4.251243 3.959939 5.920457 2.994228 4.820384 2.643587 4.635624 4.382447 3.563115 4.803000 5.544931 4.019058 5.430766 6.141695 6.724869 6.755074 6.351789 2.785804 2.119254 2.714088 1.103454 3.318136 3.691616 2.532726 2.167120 1.770416 0.000000 8.132257 7.049908 6.581949 6.358157 5.266177 7.414353 4.975176 7.038440 4.645808 5.274589 4.249131 3.639980 5.548870 5.839415 4.935885 6.522151 6.466891 6.696306 7.392896 6.542798 4.303436 2.897496 2.518643 2.513500 1.530263 3.474513 2.809089 1.530213 3.471297 2.803110 0.000000 8.185965 7.143327 6.743761 6.439548 5.522701 7.569320 5.135017 7.065467 4.795454 5.630174 4.460178 3.977914 6.433641 6.726484 6.134878 7.417263 6.426601 6.694428 7.424580 6.140393 4.583387 3.397034 2.151664 3.890749 1.094521 2.513718 2.461772 3.470512 4.922208 4.117823 2.174989 0.000000 7.702485 6.643421 5.932093 6.244675 4.590902 6.602242 4.987264 7.079310 4.993270 4.271997 2.941814 2.626145 4.960543 5.101411 4.774582 6.005615 5.029695 5.144270 6.074394 4.916360 4.007315 2.729163 2.149672 3.327139 1.097090 2.462152 3.061785 2.804196 4.133291 4.007000 2.161693 1.764218 0.000000 8.129532 7.094803 6.592983 6.515398 5.357953 7.353472 5.257741 7.208703 5.054660 5.296749 4.659588 4.059415 4.958452 5.263836 4.034852 5.781936 6.747362 6.959824 7.499452 7.145854 4.567552 3.400603 3.896914 2.151278 3.470657 4.926445 4.132134 1.094487 2.513082 2.471428 2.175262 4.316049 3.814753 0.000000 7.662452 6.608256 5.823721 6.290095 4.466162 6.447200 5.062818 7.164924 5.146139 3.998296 3.123488 2.699144 3.776052 3.902450 3.107571 4.772347 5.278566 5.353717 6.127492 5.687455 3.993508 2.729872 3.331876 2.146346 2.805891 4.132967 4.017112 1.097182 2.463369 3.063645 2.164315 3.816613 2.651845 1.765062 0.000000 9.163014 8.077739 7.527402 7.434132 6.172969 8.301205 6.055423 8.129726 5.737575 5.973402 4.820062 4.342558 6.134295 6.250757 5.535556 7.155453 7.069810 7.148236 8.043781 7.167285 5.315046 3.881301 3.471041 3.467491 2.170390 4.313236 3.812775 2.171582 4.313152 3.810114 1.094306 2.533209 2.477776 2.535854 2.483005 0.000000 8.280023 7.221184 6.957071 6.345049 5.739026 7.878370 4.963402 6.878400 4.409465 6.007124 5.114054 4.419494 6.310860 6.717026 5.622943 7.210873 7.264524 7.598823 8.140799 7.293188 4.588792 3.328391 2.803618 2.798080 2.157199 3.812231 2.646074 2.156675 3.805470 2.638401 1.098383 2.472408 3.062741 2.471572 3.064360 1.762103 0.000000 0.8165709 0.4508229 0.3519308 1 -588.061585043 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.3741, EpsInf= 2.2383) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=2728249676. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.48D-14 1.00D-09 XBig12= 8.13D+01 3.90D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.48D-14 1.00D-09 XBig12= 5.78D+00 3.04D-01. 111 vectors produced by pass 2 Test12= 1.48D-14 1.00D-09 XBig12= 7.08D-02 4.21D-02. 111 vectors produced by pass 3 Test12= 1.48D-14 1.00D-09 XBig12= 5.38D-04 2.88D-03. 111 vectors produced by pass 4 Test12= 1.48D-14 1.00D-09 XBig12= 2.49D-06 1.72D-04. 111 vectors produced by pass 5 Test12= 1.48D-14 1.00D-09 XBig12= 9.07D-09 7.61D-06. 85 vectors produced by pass 6 Test12= 1.48D-14 1.00D-09 XBig12= 3.68D-11 5.57D-07. 6 vectors produced by pass 7 Test12= 1.48D-14 1.00D-09 XBig12= 1.41D-13 3.00D-08. 3 vectors produced by pass 8 Test12= 1.48D-14 1.00D-09 XBig12= 5.28D-16 2.05D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 760 with 114 vectors. Isotropic polarizability for W= 0.000000 176.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. alpha 52 53 54 55 56 57 58 59 60 61 O O O O O V V V V V -0.370403 -0.358747 -0.320029 -0.311096 -0.304459 0.072343 0.074840 0.138799 0.165031 0.174236 1.136126 1.364874 1.287544 1.468345 1.242428 1.343164 1.368853 1.005710 0.931763 1.004421 5.839794399467D+02 PT36832.400S 2021-04-17T13:43:19.000 -10.29317 -10.29299 -10.29274 -10.29128 -10.28942 -10.28606 -10.26927 -10.24194 -10.24126 -6.81624 -1.05168 -0.94395 -0.90038 -0.86161 -0.83963 -0.82629 -0.78290 -0.74719 -0.74380 -0.72754 -0.70099 -0.67531 -0.65156 -0.62115 -0.60496 -0.57217 -0.55411 -0.54425 -0.53932 -0.51690 -0.51039 -0.50397 -0.49375 -0.49216 -0.47983 -0.47447 -0.45401 -0.44739 -0.44335 -0.43763 -0.43549 -0.43347 -0.42123 -0.41386 -0.40095 -0.39499 -0.37040 -0.35875 -0.32003 -0.31110 -0.30446 0.07234 0.07484 0.13880 0.16503 0.17424 0.18276 0.18759 0.20360 0.20934 0.22351 0.22839 0.23322 0.23971 0.24162 0.24625 0.24865 0.25673 0.25972 0.26444 0.26809 0.26916 0.28218 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0.00476 0.00436 0.01997 0.02881 -0.00799 -0.00106 0.00909 -0.03082 -0.57729 -0.17077 -0.00007 0.00008 -0.00080 -0.00129 0.00044 0.00001 0.00012 0.00305 0.00412 0.00131 0.00005 -0.00002 0.00011 0.00012 0.00000 -0.00004 -0.00001 -0.00038 0.00069 0.00067 -0.00021 0.00004 0.00012 -0.00002 0.00011 -0.00054 -0.00021 -0.00050 0.00061 0.00192 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 H 1S 2S 3PX 3PY 3PZ 10 B 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 11 H 1S 2S 3PX 3PY 3PZ 12 H 1S 2S 3PX 3PY 3PZ 13 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 14 H 1S 2S 3PX 3PY 3PZ 15 H 1S 2S 3PX 3PY 3PZ 16 H 1S 2S 3PX 3PY 3PZ 17 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 18 H 1S 2S 3PX 3PY 3PZ 19 H 1S 2S 3PX 3PY 3PZ 20 H 1S 2S 3PX 3PY 3PZ 21 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 22 N 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 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 32 H 1S 2S 3PX 3PY 3PZ 33 H 1S 2S 3PX 3PY 3PZ 34 H 1S 2S 3PX 3PY 3PZ 35 H 1S 2S 3PX 3PY 3PZ 36 H 1S 2S 3PX 3PY 3PZ 37 H 1S 2S 3PX 3PY 3PZ 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 1 H 1S|2S|3PX|3PY|3PZ|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|5 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|6 H 1S|2S|3PX|3PY|3PZ|7 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|8 H 1S|2S|3PX|3PY|3PZ|9 H 1S|2S|3PX|3PY|3PZ|10 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|11 H 1S|2S|3PX|3PY|3PZ|12 H 1S|2S|3PX|3PY|3PZ|13 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|14 H 1S|2S|3PX|3PY|3PZ|15 H 1S|2S|3PX|3PY|3PZ|16 H 1S|2S|3PX|3PY|3PZ|17 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|18 H 1S|2S|3PX|3PY|3PZ|19 H 1S|2S|3PX|3PY|3PZ|20 H 1S|2S|3PX|3PY|3PZ|21 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|22 N 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 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|32 H 1S|2S|3PX|3PY|3PZ|33 H 1S|2S|3PX|3PY|3PZ|34 H 1S|2S|3PX|3PY|3PZ|35 H 1S|2S|3PX|3PY|3PZ|36 H 1S|2S|3PX|3PY|3PZ|37 H 1S|2S|3PX|3PY|3PZ 0.53335 0.33110 0.00739 0.00197 0.00263 1.99655 0.67819 0.74321 0.75179 0.56383 0.49063 0.24617 0.18285 0.42405 0.00310 0.00255 0.00636 0.01305 0.01002 1.99655 0.67693 0.75496 0.73650 0.56372 0.52243 0.20858 0.26634 0.43610 0.00273 0.00573 0.00306 0.01124 0.01306 1.99651 0.67685 0.74943 0.74265 0.57084 0.50434 0.21277 0.23857 0.42876 0.00289 0.00529 0.00390 0.01022 0.01274 1.99692 0.67806 0.76271 0.75811 0.52881 0.51933 0.14511 0.15057 0.36605 0.00280 0.00533 0.00483 0.01087 0.00833 0.53331 0.34203 0.00266 0.00666 0.00276 1.99654 0.67686 0.75872 0.73457 0.57490 0.47911 0.18889 0.23531 0.43381 0.00276 0.00639 0.00320 0.01014 0.01184 0.53303 0.32878 0.00396 0.00532 0.00280 0.53096 0.33810 0.00276 0.00658 0.00290 1.99678 0.52344 0.36618 0.56832 0.54651 0.34885 0.12559 0.14648 0.18268 0.01339 0.01185 0.01292 0.00952 0.01395 0.54501 0.42416 0.00238 0.00690 0.00153 0.43865 0.38186 0.00148 0.01930 0.00067 1.99668 0.64496 0.68658 0.68453 0.73408 0.61777 0.35030 0.33215 0.37067 0.00322 0.00499 0.00455 0.00294 0.00749 0.52332 0.36454 0.00423 0.00463 0.00301 0.52403 0.37311 0.00294 0.00533 0.00380 0.51968 0.35895 0.00518 0.00274 0.00424 1.99659 0.64205 0.68519 0.71966 0.70070 0.63351 0.35547 0.36787 0.35059 0.00868 0.00236 0.00215 0.00248 0.00765 0.52325 0.36280 0.00450 0.00482 0.00253 0.51966 0.36077 0.00546 0.00361 0.00315 0.52319 0.36178 0.00245 0.00298 0.00640 1.99667 0.67648 0.66082 0.76996 0.61086 0.41895 0.09285 0.15649 0.41390 0.00414 0.00645 0.00669 0.01914 0.01904 1.99737 0.75038 0.78938 0.95028 0.75733 0.88405 0.41150 0.61060 0.35906 0.00940 0.00894 0.00882 0.00846 0.00484 1.99673 0.65797 0.70838 0.70918 0.64796 0.52774 0.24412 0.30856 0.21425 0.01115 0.01102 0.01045 0.01201 0.00655 1.99676 0.65919 0.70882 0.70010 0.65522 0.52806 0.24070 0.29442 0.22616 0.01105 0.01093 0.00972 0.01273 0.00680 1.99685 0.64851 0.68517 0.70868 0.70476 0.58215 0.24426 0.33401 0.29283 0.00931 0.00652 0.00549 0.01081 0.00497 0.53117 0.31641 0.00292 0.00322 0.00462 0.52965 0.34875 0.00236 0.00670 0.00172 1.99685 0.64855 0.68631 0.71039 0.70287 0.58188 0.24396 0.33915 0.28596 0.00878 0.00670 0.00623 0.01058 0.00479 0.53088 0.31582 0.00294 0.00299 0.00504 0.52932 0.35138 0.00232 0.00669 0.00168 1.99680 0.64679 0.70807 0.70069 0.68479 0.58431 0.32367 0.31214 0.23631 0.01064 0.00622 0.00606 0.01231 0.00248 0.52933 0.33039 0.00274 0.00300 0.00545 0.52803 0.33518 0.00235 0.00661 0.00217 0.52926 0.33038 0.00276 0.00329 0.00515 0.52756 0.33518 0.00234 0.00660 0.00221 0.53015 0.33154 0.00670 0.00235 0.00213 0.52861 0.34533 0.00229 0.00670 0.00214 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 H C C C C H C H H B H H C H H H C H H H C N C C C H H C H H C H H H H H H 0.123559 -0.112346 -0.197927 -0.155758 0.062166 0.112583 -0.113029 0.126098 0.118700 0.133544 0.020024 0.158044 -0.440906 0.100271 0.090789 0.109208 -0.474965 0.102098 0.107344 0.103202 0.147546 -0.550414 -0.066073 -0.060652 -0.234310 0.141662 0.110830 -0.232997 0.142325 0.108596 -0.231281 0.129094 0.125652 0.129160 0.126120 0.127119 0.114927 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 3 4 5 7 10 13 17 21 22 23 24 25 28 31 C C C C C B C C C N C C C C C 0.011213 -0.085345 -0.029660 0.062166 0.005672 0.153568 -0.140638 -0.162322 0.147546 -0.392370 0.186419 0.190269 0.020436 0.022283 0.010765 0.00000 205.012 -5.136 197.733 -0.806 -13.801 126.456 187.453 -1.321 194.423 1.074 -11.636 128.136 -204.0345 -5.3035 -1.9661 -0.0007 -0.0002 0.0008 9.5921 53.7910 67.8957 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -204.0307 53.7221 67.8805 82.7205 98.4876 116.9902 181.8680 206.5610 219.3554 241.8353 243.6697 267.1712 277.2359 303.4380 351.8901 383.2809 461.3767 468.6389 492.1766 512.2842 515.5340 530.3443 574.9591 643.5549 659.3660 693.4752 769.8785 779.2626 792.4219 797.5016 820.4058 831.6788 859.2480 865.3911 876.6978 886.2769 901.8085 935.0931 958.4499 975.7024 984.3692 991.0488 1013.2446 1043.8945 1055.6841 1066.4799 1079.9413 1087.4712 1096.2316 1122.4038 1145.2912 1165.8678 1181.3634 1195.2258 1200.1059 1222.5952 1266.5725 1277.8612 1301.7248 1309.1425 1315.9113 1339.1144 1350.1764 1353.7630 1364.6303 1367.5880 1402.7649 1403.8709 1405.0567 1436.6424 1481.9596 1488.0283 1493.3816 1494.8541 1496.4209 1500.3264 1502.5016 1509.1907 1512.1730 1524.8233 1533.7576 1537.4687 1654.6268 1686.5828 2961.5674 2998.2798 3014.1343 3038.1467 3040.8432 3053.6562 3065.8089 3066.9546 3109.2601 3114.1299 3119.8016 3122.8786 3124.6321 3126.6535 3128.7302 3130.9823 3137.0057 3193.0769 3204.2280 3214.6597 3230.2942 1.5922 2.9268 2.9373 3.1669 2.9492 3.4273 1.0918 1.2066 2.2229 2.1114 2.2087 2.1008 2.5758 3.3161 3.3524 1.7050 2.6421 2.6837 2.6578 2.6577 2.3753 2.2254 3.4638 2.2222 1.6994 2.6566 1.7457 3.0917 1.4765 2.1231 1.4769 1.4541 2.1863 1.7915 1.3386 1.3815 1.4091 2.0854 2.8974 1.4088 1.5713 1.3555 1.2920 2.7748 2.3607 1.8751 1.7142 1.8965 1.5949 1.8001 1.8272 1.8029 2.1070 1.1372 1.2877 2.5923 2.1484 2.2180 1.2500 1.4904 1.2359 5.0075 1.3519 1.2767 1.3130 1.5866 1.4710 1.5224 1.3943 1.5493 1.0529 1.0586 1.1672 1.1171 1.4485 1.0827 1.2360 1.1119 1.0846 1.0946 1.1921 2.0969 6.1656 6.0948 1.0292 1.0706 1.0574 1.0379 1.0367 1.0672 1.0635 1.0634 1.0973 1.0982 1.0968 1.1007 1.0985 1.0970 1.1036 1.1019 1.0927 1.0870 1.0880 1.0932 1.0987 0.0391 0.0050 0.0080 0.0128 0.0169 0.0276 0.0213 0.0303 0.0630 0.0728 0.0773 0.0884 0.1166 0.1799 0.2446 0.1476 0.3314 0.3473 0.3793 0.4109 0.3720 0.3688 0.6746 0.5423 0.4353 0.7527 0.6096 1.1062 0.5463 0.7956 0.5857 0.5926 0.9510 0.7905 0.6062 0.6393 0.6752 1.0743 1.5682 0.7902 0.8971 0.7844 0.7815 1.7815 1.5501 1.2565 1.1779 1.3214 1.1293 1.3361 1.4121 1.4438 1.7326 0.9572 1.0927 2.2829 2.0306 2.1339 1.2480 1.5050 1.2610 5.2906 1.4520 1.3785 1.4406 1.7483 1.7054 1.7678 1.6218 1.8840 1.3625 1.3811 1.5337 1.4708 1.9110 1.4359 1.6440 1.4921 1.4613 1.4995 1.6523 2.9205 9.9455 10.2147 5.3186 5.6705 5.6599 5.6442 5.6477 5.8633 5.8897 5.8935 6.2503 6.2749 6.2899 6.3247 6.3190 6.3183 6.3648 6.3644 6.3355 6.5301 6.5816 6.6561 6.7545 780.6553 1.3381 1.6935 3.7772 28.5582 0.4589 6.3048 3.5342 17.1245 32.9377 57.5475 49.2542 0.2780 1.7728 1.6317 45.8122 39.4817 23.7560 28.0346 12.3119 5.3121 35.6038 3.8271 0.8178 43.2863 9.4357 35.8234 6.0226 27.2265 17.3418 9.2112 0.6406 10.1180 7.8176 32.9561 9.6042 0.6776 3.2579 7.5791 1.7480 13.7589 2.8186 0.1093 46.1032 9.2390 11.3125 10.4358 3.3136 12.0073 38.9799 10.3865 5.3099 9.6952 0.9149 0.5733 43.5568 22.9458 18.1137 0.5310 15.3680 13.2014 11.3760 39.2365 15.4031 1.9007 23.6697 10.2884 0.5760 3.0694 16.1720 0.6302 1.2463 19.2013 2.0952 12.1585 8.5519 1.7347 43.7865 4.0606 54.1223 95.3947 15.9037 5.6459 7.0051 1633.0393 38.3753 163.9201 23.9132 7.6177 27.7380 21.5292 39.6379 22.6270 52.8379 55.1214 61.8632 57.8210 3.4124 63.6319 52.7298 20.7632 15.2120 2.2502 36.4646 33.1311 0.01 0.02 0.00 0.01 0.01 0.00 0.02 0.01 0.02 0.01 0.01 -0.00 0.02 -0.00 0.02 0.02 0.01 0.03 0.01 0.02 -0.01 0.01 0.01 -0.00 0.01 0.02 -0.01 -0.13 0.08 -0.05 0.15 0.47 0.24 0.13 0.73 0.11 0.03 0.01 0.02 0.00 0.03 0.02 0.07 -0.01 0.10 0.05 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Gaussian 16 GINC-IRENE3498 ZOUBRITL Pip_Me-TS1 ES64L-G16RevC.01 17-Apr-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RwB97XD GenECP FTS # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSymm Freq Opt=(MaxStep=6,ReadFC,TS,NoEigenTest) Pop=(Regular,Orbitals=20,CHelpG) Guess=TCheck Geom=Check 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.95679999999993 AuxInfo=1/0/N:13,17,31,2,4,25,28,3,7,23,24,5,21,10,22;12/E:(1,2)(6,7)(10,11);/CRV:4.3,5.3,8.3,9.3,12.3,13.3,14.4;/rA:37nHC3C3C3C3HC3HHB4HH0CHHHCHHHC3NCCCHHCHHCHHHHHH/rB:s1;s2;s2;s3;s3;s4;s4;s7;s5;s10;;s10;s13;s13;s13;s10;s17;s17;s17;s5s7;s21;s22;s22;s23;s23;s23;s24;s24;s24;s25s28;s25;s25;s28;s28;s31;s31;/rC:.353,.52,.1174;1.4289,.3758,.1535;2.2824,1.4575,-.0435;1.9529,-.8907,.4036;3.676,1.3164,-.008;1.8538,2.4399,-.2274;3.3319,-1.0641,.4491;1.2924,-1.7377,.5611;3.7524,-2.0476,.6408;4.6425,2.5751,-.2738;5.9201,2.3424,.3733;5.8492,1.5125,.2739;5.0753,2.8041,-1.8086;5.814,3.6057,-1.9258;5.472,1.9062,-2.2965;4.1853,3.1019,-2.3783;4.3007,3.8975,.5807;5.0599,4.6812,.4795;3.3621,4.3224,.1992;4.1484,3.7017,1.6477;4.173,.0281,.2399;5.6097,-.1101,.2698;6.1454,-.6714,1.5167;6.1555,-.7776,-.9214;7.6646,-.5223,1.5486;5.682,-.1353,2.3498;5.8748,-1.7359,1.6148;7.6729,-.6299,-.9623;5.6914,-.3244,-1.8006;5.8798,-1.8461,-.9155;8.3042,-1.1745,.3209;8.051,-.967,2.4711;7.9168,.5451,1.5722;8.0639,-1.1523,-1.841;7.9213,.4326,-1.0773;9.3856,-1.0073,.3183;8.1481,-2.2608,.3665; NProcShared=64 Mem=60GB OldChk=Pip_Me-TS1_DZ.chk Chk=Pip_Me-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 Pip_Me-TS1 Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "Pip_Me-TS1.chk" Charge = 0 Multiplicity = 1 Berny optimization. Berny optimization. saddle point Step number 4 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.00620 0.00172 0.00207 0.00271 0.00474 0.00525 0.00575 0.00865 0.01392 0.01567 0.01756 0.01794 0.01842 0.01897 0.02103 0.02274 0.02491 0.02670 0.02759 0.02929 0.03005 0.03389 0.03444 0.03886 0.03963 0.03974 0.04035 0.04156 0.04205 0.04410 0.04430 0.04583 0.04865 0.05606 0.05617 0.05730 0.06288 0.06710 0.06930 0.07024 0.07567 0.07854 0.08370 0.08838 0.08889 0.09431 0.10341 0.10850 0.11007 0.11085 0.11203 0.11550 0.11680 0.11858 0.11980 0.12392 0.12796 0.13152 0.14799 0.15637 0.17666 0.18459 0.18820 0.19123 0.19489 0.20219 0.20697 0.22281 0.22705 0.23045 0.24394 0.26119 0.26220 0.26815 0.27068 0.29543 0.30860 0.31306 0.32955 0.33289 0.33544 0.33563 0.33622 0.33664 0.33739 0.33762 0.33885 0.34057 0.34358 0.34398 0.34414 0.34478 0.34593 0.34974 0.35137 0.35974 0.36242 0.36442 0.36682 0.37106 0.42411 0.45637 0.48212 0.49084 0.52454 2.985544519e-09 0.00000000e+00 Linear search 1 2 0.00019065 0.00000004 0.00000002 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 2.05008 2.62632 2.62960 2.64502 2.05269 2.62377 2.04911 3.04128 2.64615 2.05102 2.63089 2.71381 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2.06985 2.07473 2.06919 2.72714 2.77503 2.77886 2.88175 2.06453 2.08084 2.87847 2.06227 2.08260 2.88830 2.06602 2.07119 2.88823 2.06600 2.07142 2.06568 2.07370 2.09388 2.09317 2.09613 2.12615 2.07604 2.08099 2.08528 2.10184 2.09607 2.11474 2.03742 2.13079 2.09538 2.08941 2.09838 1.90799 2.00761 2.00953 1.78707 1.66633 2.03061 1.61447 1.96746 1.98574 1.89409 1.88292 1.86768 1.85941 1.97035 1.89456 1.98065 1.85851 1.88901 1.86393 2.13194 2.02974 2.12151 2.00095 1.97780 1.95983 1.92293 1.88051 1.93021 1.93637 1.91572 1.87746 1.92676 1.88148 1.91739 1.93955 1.92142 1.87618 1.93766 1.90476 1.90153 1.93450 1.91344 1.87045 1.93358 1.90598 1.89988 1.93486 1.91686 1.87132 1.92660 1.92761 1.90682 1.92921 1.90614 1.86629 -3.13941 0.00518 0.00752 -3.13107 -3.14060 0.00210 -0.00435 3.13835 3.11654 -0.00213 -0.02806 3.13646 -3.13892 -0.00398 0.00156 3.13651 2.72370 -1.56113 0.87311 -0.44206 1.55629 -2.29265 -0.00645 3.13456 -3.12489 0.01612 0.00960 -3.13138 -3.13865 0.00355 0.50729 -1.62922 2.58537 -3.03458 -0.88342 1.18303 -0.96722 1.18395 -3.03279 0.82313 2.97429 -1.24245 3.00759 -1.21935 0.84994 1.01205 3.06829 -1.14560 -0.85090 1.20534 -3.00855 2.14676 -1.85513 -0.99541 1.28589 -2.95655 -0.84187 1.20561 1.03664 -3.13186 -1.08438 2.94128 0.81979 -1.21968 -1.04028 3.12142 1.08195 -0.97819 -3.11552 1.13069 -3.05916 1.08669 -0.95028 1.15143 -0.98590 -3.02287 0.97983 3.11575 -1.12966 3.06654 -1.08072 0.95705 -1.14002 0.99591 3.03368 0.93777 3.07652 -1.15855 3.05776 -1.08667 0.96144 -1.16406 0.97468 3.02279 -0.93689 -3.07470 1.15985 -3.05589 1.08948 -0.95916 1.16251 -0.97530 -3.02394 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000001 0.000882 0.000191 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.177016e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 2 3 3 4 4 5 5 7 7 10 10 10 11 12 13 13 13 17 17 17 21 22 22 23 23 23 24 24 24 25 25 25 28 28 28 31 31 2 3 4 5 6 7 8 10 21 9 21 11 13 17 12 22 14 15 16 18 19 20 22 23 24 25 26 27 28 29 30 31 32 33 31 34 35 36 37 1.0849 1.3898 1.3915 1.3997 1.0862 1.3884 1.0843 1.6094 1.4003 1.0854 1.3922 1.4361 1.6102 1.6099 0.8521 1.6063 1.0958 1.0955 1.0974 1.0953 1.0979 1.095 1.4431 1.4685 1.4705 1.525 1.0925 1.1011 1.5232 1.0913 1.1021 1.5284 1.0933 1.096 1.5284 1.0933 1.0962 1.0931 1.0974 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 3 2 2 5 2 2 7 3 3 10 4 4 9 5 5 5 11 11 13 10 10 10 10 14 14 15 10 10 10 18 18 19 5 5 7 21 21 23 22 22 22 25 25 26 22 22 22 28 28 29 23 23 23 31 31 32 24 24 24 31 31 34 25 25 25 28 28 36 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 10 10 10 10 10 10 11 13 13 13 13 13 13 17 17 17 17 17 17 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 28 28 28 28 28 28 31 31 31 31 31 31 3 4 4 5 6 6 7 8 8 10 21 21 9 21 21 11 13 17 13 17 17 12 14 15 16 15 16 16 18 19 20 19 20 20 7 22 22 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 31 34 35 34 35 35 28 36 37 36 37 37 119.9703 119.93 120.099 121.8202 118.9477 119.2319 119.4774 120.4269 120.0957 121.1594 116.7357 122.0913 120.0559 119.7154 120.2275 109.3246 115.0288 115.1385 102.385 95.4689 116.3476 92.4978 112.729 113.7737 108.5212 107.8847 107.0099 106.5367 112.8937 108.5487 113.483 106.4848 108.2327 106.7953 122.1496 116.2987 121.5517 114.6457 113.3186 112.2906 110.176 107.7455 110.5941 110.9454 109.7617 107.5703 110.3958 107.8008 109.8596 111.1268 110.0889 107.4966 111.0197 109.1346 108.9499 110.8388 109.6321 107.1689 110.7866 109.2043 108.855 110.8591 109.8276 107.2187 110.3856 110.4439 109.2524 110.5354 109.214 106.9308 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 3 21 21 21 3 3 10 10 4 4 9 9 5 13 17 5 5 5 11 11 11 17 17 17 5 5 5 11 11 11 13 13 13 5 5 7 7 21 21 21 24 24 24 21 21 21 23 23 23 22 22 22 26 26 26 27 27 27 22 22 22 29 29 29 30 30 30 23 23 23 32 32 32 33 33 33 24 24 24 34 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 7 7 7 7 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 28 28 28 28 28 28 28 28 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 10 10 10 10 10 10 21 21 21 21 21 21 21 21 11 11 11 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 28 28 28 28 28 28 28 28 28 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 5 6 5 6 7 8 7 8 10 21 10 21 9 21 9 21 11 13 17 11 13 17 7 22 7 22 5 22 5 22 12 12 12 14 15 16 14 15 16 14 15 16 18 19 20 18 19 20 18 19 20 23 24 23 24 25 26 27 25 26 27 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 31 34 35 31 34 35 31 34 35 28 36 37 28 36 37 28 36 37 25 36 37 25 36 37 25 36 -179.8754 0.2964 0.4307 -179.3975 -179.9437 0.1203 -0.2496 179.8144 178.5635 -0.1214 -1.6088 179.7063 -179.8465 -0.2272 0.0897 179.709 156.0704 -89.4368 50.0417 -25.3159 89.1769 -131.3446 -0.3697 179.5956 -179.0414 0.9239 0.5494 -179.4141 -179.832 0.2045 29.0428 -93.3703 148.108 -173.8593 -50.6046 67.7926 -55.4056 67.849 -173.7538 47.165 170.4196 -71.1831 172.324 -69.8624 48.6982 57.9846 175.7983 -65.6412 -48.745 69.0687 -172.3708 123.0037 -106.2879 -57.0308 73.6776 -169.3992 -48.2369 69.0755 59.3944 -179.4433 -62.1309 168.5252 46.9741 -69.8792 -59.6021 178.8469 61.9936 -56.0463 -178.506 64.7834 -175.2779 62.2624 -54.4481 65.9728 -56.4869 -173.1974 56.1384 178.5181 -64.7262 175.698 -61.9224 54.8334 -65.3214 57.0582 173.814 53.7309 176.2719 -66.3799 175.1971 -62.2618 55.0864 -66.6956 55.8454 173.1936 -53.6793 -176.1667 66.4546 -175.0894 62.4232 -54.9555 66.6075 -55.8799 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 No pseudopotential on this center. 10 5 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 1 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 1 No pseudopotential on this center. 21 6 No pseudopotential on this center. 22 7 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 6 No pseudopotential on this center. 32 1 No pseudopotential on this center. 33 1 No pseudopotential on this center. 34 1 No pseudopotential on this center. 35 1 No pseudopotential on this center. 36 1 No pseudopotential on this center. 37 1 No pseudopotential on this center. 37 37 37 1.00e+00 60 F 0.000000 1.086075 0.000000 2.151142 1.391942 0.000000 2.152097 1.393237 2.413010 0.000000 3.419387 2.441395 1.401178 2.830141 0.000000 2.461118 2.141532 1.087484 3.391285 2.151994 0.000000 3.390112 2.404576 2.775337 1.390586 2.448244 3.862682 0.000000 2.485297 2.156794 3.399320 1.085599 3.915739 4.288297 2.150758 0.000000 4.292120 3.392509 3.862028 2.152426 3.426860 4.949399 1.086727 2.480681 0.000000 4.772384 3.917468 2.621402 4.438937 1.609035 2.792368 3.934920 5.524508 4.795646 0.000000 5.863391 4.907881 3.766931 5.117895 2.496839 4.111668 4.278890 6.172398 4.903385 1.450995 0.000000 5.587272 4.565743 3.581304 4.579700 2.200155 4.132173 3.606471 5.604564 4.148046 1.698571 0.838790 0.000000 5.588082 4.800310 3.567768 5.319277 2.722783 3.607117 4.806197 6.368221 5.593671 1.611001 2.384883 2.569771 0.000000 6.596838 5.829645 4.541961 6.367986 3.672832 4.463976 5.797187 7.428418 6.541977 2.272336 2.625424 3.036569 1.096316 0.000000 5.826907 4.969079 3.930760 5.243792 2.968324 4.202155 4.576146 6.238074 5.217074 2.286241 2.742117 2.627587 1.096233 1.772762 0.000000 5.251786 4.630285 3.431623 5.353807 3.010936 3.240490 5.106637 6.358554 5.984989 2.217022 3.340306 3.511182 1.097851 1.763844 1.758416 0.000000 5.215926 4.564210 3.227448 5.335731 2.720084 2.960568 5.056961 6.387917 5.970647 1.611167 2.254761 2.860065 2.739416 2.942412 3.689979 3.066248 0.000000 6.292977 5.641582 4.287220 6.380099 3.670840 3.975243 5.999633 7.443363 6.856636 2.275461 2.494291 3.271988 2.959605 2.740582 3.946791 3.380232 1.095877 0.000000 4.849679 4.394896 3.071174 5.404061 3.029454 2.449667 5.392339 6.414015 6.397231 2.217262 3.239475 3.753189 3.044937 3.322814 4.064316 2.968294 1.098637 1.757781 0.000000 5.183619 4.548651 3.373212 5.240061 2.941813 3.220801 4.981563 6.238959 5.850260 2.281606 2.571144 3.093943 3.689297 3.943745 4.531326 4.070583 1.095435 1.776243 1.761150 0.000000 3.853456 2.767403 2.387011 2.408289 1.402873 3.378453 1.394317 3.393985 2.155552 2.640318 2.902786 2.239275 3.566057 4.492438 3.412960 4.037738 3.886427 4.742939 4.370345 3.934151 0.000000 5.296544 4.210616 3.691454 3.741619 2.418971 4.566985 2.476047 4.623118 2.709495 2.905425 2.474271 1.640271 3.619139 4.320811 3.266584 4.399824 4.227450 4.827387 4.970330 4.308624 1.443694 0.000000 6.076913 5.020003 4.678592 4.343294 3.517643 5.580338 3.034781 5.059789 2.896174 4.000553 3.231269 2.530231 4.927687 5.500357 4.651719 5.766350 5.015335 5.559212 5.866880 4.809246 2.451503 1.468613 0.000000 6.035848 4.982617 4.557093 4.407949 3.371474 5.416543 3.151661 5.173886 3.135005 3.734839 3.386161 2.601397 3.844831 4.509837 3.092090 4.588556 5.249105 5.741245 5.921891 5.540102 2.434772 1.470445 2.440454 0.000000 7.522918 6.452719 5.951716 5.837020 4.659709 6.759821 4.502804 6.561814 4.296105 4.695596 3.554038 3.010225 5.388943 5.704075 5.048814 6.376609 5.638042 5.916474 6.618436 5.496885 3.769240 2.455177 1.526878 2.905793 0.000000 5.814678 4.813906 4.452178 4.273698 3.419092 5.284739 3.162008 5.003530 3.209545 3.912769 3.178347 2.655676 5.128352 5.682617 5.079349 5.922298 4.615240 5.204188 5.466007 4.191285 2.599064 2.081393 1.093665 3.367077 2.173135 0.000000 6.149903 5.134288 5.084597 4.190818 4.096869 6.082728 2.876940 4.701985 2.355995 4.865150 4.263269 3.514381 5.741967 6.408679 5.359602 6.496386 5.939831 6.567502 6.709684 5.705121 2.810357 2.126566 1.102672 2.725654 2.163432 1.771792 0.000000 7.487888 6.422149 5.853091 5.886575 4.546834 6.620140 4.585269 6.652694 4.466545 4.464235 3.700075 3.073108 4.388216 4.724849 3.613328 5.300470 5.852347 6.092201 6.667635 6.164146 3.758658 2.458580 2.912102 1.525125 2.513183 3.895865 3.331248 0.000000 5.735045 4.741133 4.228953 4.376755 3.157144 4.984403 3.343040 5.189129 3.562325 3.440668 3.448175 2.775362 3.188592 3.933949 2.295541 3.787029 5.042724 5.536602 5.569353 5.520973 2.567844 2.083052 3.366204 1.092616 3.892303 4.154699 3.700132 2.173091 0.000000 6.100013 5.088205 4.961346 4.251243 3.959939 5.920457 2.994228 4.820384 2.643587 4.635624 4.382447 3.563115 4.803000 5.544931 4.019058 5.430766 6.141695 6.724869 6.755074 6.351789 2.785804 2.119254 2.714088 1.103454 3.318136 3.691616 2.532726 2.167120 1.770416 0.000000 8.132257 7.049908 6.581949 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0|6D+1|6D-1|6D+2|6D-2|14 H 1S|2S|3S|4S|5PX|5PY|5PZ|15 H 1S|2S|3S|4S|5PX|5PY|5PZ|16 H 1S|2S|3S|4S|5PX|5PY|5PZ|17 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|18 H 1S|2S|3S|4S|5PX|5PY|5PZ|19 H 1S|2S|3S|4S|5PX|5PY|5PZ|20 H 1S|2S|3S|4S|5PX|5PY|5PZ|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 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|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 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|32 H 1S|2S|3S|4S|5PX|5PY|5PZ|33 H 1S|2S|3S|4S|5PX|5PY|5PZ|34 H 1S|2S|3S|4S|5PX|5PY|5PZ|35 H 1S|2S|3S|4S|5PX|5PY|5PZ|36 H 1S|2S|3S|4S|5PX|5PY|5PZ|37 H 1S|2S|3S|4S|5PX|5PY|5PZ 0.27261 0.49574 0.03110 -0.04026 0.01418 0.00444 0.00579 1.10441 0.88469 0.23178 0.23695 0.16952 0.75482 0.52118 0.53079 0.43291 0.45387 0.24540 0.16058 0.36156 0.20616 0.08278 -0.04304 0.01954 0.00447 0.00419 0.01102 0.02258 0.01661 1.10442 0.88469 0.23702 0.22968 0.16980 0.75451 0.53031 0.51958 0.43182 0.46124 0.18029 0.25103 0.37270 -0.07436 0.12866 0.11695 0.03879 0.00381 0.00979 0.00500 0.01915 0.02182 1.10440 0.88472 0.23508 0.23226 0.17199 0.75347 0.52707 0.52325 0.43802 0.45009 0.19505 0.22644 0.36772 0.17798 -0.00682 0.08832 0.02073 0.00407 0.00912 0.00648 0.01700 0.02210 1.10450 0.88464 0.23744 0.23519 0.15701 0.75889 0.53770 0.53664 0.40594 0.44682 0.21871 0.19467 0.33213 -0.22465 -0.08888 -0.08851 -0.05318 0.00419 0.00928 0.00827 0.01797 0.01598 0.27341 0.49124 0.05249 -0.04393 0.00564 0.01282 0.00598 1.10438 0.88465 0.23897 0.22899 0.17356 0.75242 0.53198 0.51603 0.44006 0.45623 0.16042 0.23476 0.37094 -0.01775 -0.05106 0.03478 0.02488 0.00398 0.01095 0.00527 0.01667 0.02031 0.27254 0.49443 0.02733 -0.04903 0.00803 0.01043 0.00613 0.27241 0.49047 0.05079 -0.03029 0.00591 0.01273 0.00626 1.13241 0.85454 0.10892 0.17883 0.17612 0.62266 0.28000 0.40709 0.40503 0.29189 0.12966 0.09602 0.13683 0.31853 0.00415 0.05788 0.03886 0.02969 0.02509 0.02960 0.02123 0.02839 0.26284 0.55823 0.10217 -0.10688 0.00440 0.01343 0.00283 0.21194 0.40547 0.19231 0.04223 0.00317 0.03552 0.00131 1.10427 0.88490 0.20969 0.20953 0.22599 0.72861 0.49711 0.49357 0.53181 0.49173 0.34979 0.35019 0.36359 0.10982 0.02602 -0.00339 -0.05344 0.00504 0.00690 0.00706 0.00393 0.00991 0.27004 0.48706 0.07239 0.00897 0.00839 0.00900 0.00629 0.27075 0.48720 0.09217 0.00271 0.00604 0.01023 0.00783 0.26782 0.48740 0.06101 -0.01023 0.01000 0.00570 0.00825 1.10426 0.88494 0.20973 0.22104 0.21460 0.72634 0.49576 0.52051 0.50652 0.50334 0.35851 0.36249 0.35146 0.09647 0.01335 -0.02547 -0.01440 0.01209 0.00313 0.00334 0.00380 0.01055 0.27012 0.48599 0.06973 -0.00906 0.00866 0.00952 0.00536 0.26788 0.48772 0.07083 -0.00017 0.01062 0.00722 0.00633 0.27021 0.48429 0.06888 -0.01182 0.00521 0.00613 0.01218 1.10447 0.88468 0.19987 0.24317 0.18591 0.75222 0.47737 0.53755 0.46455 0.40379 0.03471 0.20376 0.38116 -0.00337 0.19532 -0.26824 -0.04941 0.00626 0.01034 0.01146 0.03290 0.03269 1.09540 0.89593 0.24519 0.30811 0.23352 0.84152 0.57255 0.67563 0.55468 0.75758 0.36790 0.59451 0.34985 -0.41808 -0.15470 -0.00303 -0.08387 0.00810 0.00752 0.00744 0.00711 0.00387 1.10443 0.88486 0.21610 0.21732 0.19479 0.74090 0.51949 0.51834 0.47492 0.47360 0.23954 0.32149 0.21720 -0.03168 -0.00121 0.00382 -0.01581 0.01643 0.01724 0.01522 0.01789 0.01075 1.10444 0.88484 0.21628 0.21357 0.19775 0.74278 0.51984 0.51232 0.48013 0.46063 0.23225 0.31018 0.23191 0.00175 0.02239 0.02038 0.01699 0.01634 0.01705 0.01413 0.01913 0.01117 1.10430 0.88498 0.20723 0.21707 0.21503 0.73238 0.50547 0.51725 0.51393 0.48556 0.21443 0.33195 0.30870 0.14543 -0.02129 -0.00418 0.00422 0.01416 0.01040 0.00830 0.01627 0.00828 0.27432 0.47626 0.01598 -0.01015 0.00561 0.00644 0.00864 0.27405 0.47272 0.05674 0.00398 0.00450 0.01233 0.00334 1.10430 0.88499 0.20770 0.21775 0.21418 0.73268 0.50567 0.51808 0.51312 0.48194 0.21565 0.34149 0.29843 0.09327 -0.01762 -0.00262 -0.01542 0.01337 0.01076 0.00948 0.01589 0.00794 0.27479 0.47213 0.03540 0.00358 0.00565 0.00604 0.00955 0.27373 0.47225 0.04484 -0.00967 0.00438 0.01220 0.00332 1.10431 0.88504 0.21684 0.21398 0.20699 0.73110 0.51298 0.51127 0.51005 0.49145 0.34641 0.30805 0.19814 0.26275 0.04727 -0.03426 -0.06210 0.01684 0.00999 0.01002 0.01789 0.00386 0.27283 0.48287 0.03087 -0.02660 0.00567 0.00607 0.01038 0.27292 0.48167 0.04820 0.01252 0.00483 0.01226 0.00431 0.27278 0.48256 0.03133 -0.02939 0.00568 0.00662 0.00980 0.27272 0.48062 0.04379 0.01647 0.00480 0.01223 0.00433 0.27344 0.48363 0.03138 -0.02693 0.01261 0.00493 0.00448 0.27284 0.48403 0.05160 0.02929 0.00456 0.01225 0.00437 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 H C C C C H C H H B H H C H H H C H H H C N C C C H H C H H C H H H H H H 0.216400 -0.412798 -0.396738 -0.448507 0.349249 0.202344 -0.141415 0.230147 0.191711 -0.373425 0.162978 0.108047 -0.552648 0.137870 0.123072 0.170045 -0.562378 0.159682 0.149576 0.164921 0.158820 0.133285 -0.155653 -0.246245 -0.419858 0.222903 0.172346 -0.351048 0.192856 0.198949 -0.508896 0.217917 0.163295 0.220632 0.165038 0.216466 0.141060 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 52 53 54 55 56 57 58 59 60 61 O O O O O V V V V V -0.377350 -0.365999 -0.328597 -0.319577 -0.313160 0.037424 0.046012 0.048232 0.051103 0.054624 1.147412 1.377934 1.271336 1.495697 1.237118 0.142750 0.145617 0.156661 0.249280 1.084193 5.853681013086D+02 2.4368 -3.3678 0.8861 4.2503 -64.2744 -100.4544 -97.7516 -16.4308 5.8290 -0.1834 23.2190 -12.9609 -10.2581 -16.4308 5.8290 -0.1834 -1134.8501 -189.3233 -15.8547 -494.3715 -130.8036 29.0673 -468.4565 -60.4062 -6.0349 5.2322 -14272.7441 -2037.6043 -659.7546 -876.0963 100.4569 -636.6135 93.1252 -78.9448 130.8918 -3152.2483 -2803.9273 -454.6602 80.0944 -23.9427 -213.2637 0 -588.1836605 5.672E-9 1.708E-6 17.2627802,-9.6361211,-7.6266591,-12.2158944,4.3336992,-0.1363715 C01 [X(C13H22B1N1)] 0.9587274 -1.3249836 0.3486216 0.000001541 -0.000001733 -0.000001242 0.000003369 -0.000001151 -0.000001099 -0.000000682 -0.000003058 0.000000439 0.000002912 0.000000909 -0.000000599 -0.000000600 -0.000005764 0.000001450 -0.000000313 -0.000002635 -0.000001340 -0.000001483 0.000003195 -0.000000064 0.000001431 0.000000094 -0.000000466 0.000000011 0.000001540 0.000000126 -0.000003554 -0.000001562 -0.000002164 -0.000001187 0.000006700 0.000003466 -0.000001138 0.000000793 -0.000004661 0.000002494 -0.000002860 0.000000099 -0.000001276 -0.000000393 -0.000000830 0.000000317 -0.000000167 0.000000078 0.000000078 -0.000002157 -0.000000942 0.000000153 -0.000000215 -0.000001787 -0.000001758 -0.000000267 -0.000001355 -0.000000403 -0.000000975 -0.000001441 -0.000001461 0.000000166 -0.000002139 -0.000002542 0.000001015 -0.000002028 -0.000000396 -0.000003786 0.000001083 -0.000001237 0.000001036 -0.000000336 -0.000000045 0.000000874 0.000001271 0.000000399 0.000001426 0.000001519 -0.000000379 0.000000170 -0.000000162 0.000000974 0.000001297 0.000001014 0.000000469 0.000000060 0.000000388 0.000000833 -0.000000937 0.000001203 0.000001795 -0.000000020 0.000001167 0.000000791 0.000001450 0.000001508 -0.000000109 0.000002313 0.000000681 -0.000000815 0.000000830 0.000000560 0.000001186 0.000000986 0.000002024 0.000000230 0.000000182 0.000001045 -0.000000308 0.000000942 0.000001729 0.000000702 0.000001703 0.000001801 180.95679999999993 AuxInfo=1/0/N:13,17,31,2,4,25,28,3,7,23,24,5,21,10,22;12/E:(1,2)(6,7)(10,11);/CRV:4.3,5.3,8.3,9.3,12.3,13.3,14.4;/rA:37nHC3C3C3C3HC3HHB4HH0CHHHCHHHC3NCCCHHCHHCHHHHHH/rB:s1;s2;s2;s3;s3;s4;s4;s7;s5;s10;;s10;s13;s13;s13;s10;s17;s17;s17;s5s7;s21;s22;s22;s23;s23;s23;s24;s24;s24;s25s28;s25;s25;s28;s28;s31;s31;/rC:.3595,.5182,.1058;1.4342,.3756,.1453;2.2856,1.4567,-.049;1.958,-.8888,.3969;3.6777,1.3163,-.0089;1.8565,2.4372,-.2344;3.3349,-1.0604,.4466;1.2986,-1.7354,.5524;3.7537,-2.0429,.6398;4.6492,2.5726,-.27;5.9196,2.3285,.3535;5.8436,1.4845,.2636;5.0594,2.8081,-1.8091;5.8034,3.6031,-1.9321;5.4414,1.91,-2.3067;4.165,3.1166,-2.365;4.3078,3.8911,.5882;5.0655,4.6752,.4842;3.3665,4.3162,.2159;4.1649,3.6922,1.6555;4.1743,.0309,.2399;5.6107,-.1047,.2704;6.1469,-.6615,1.519;6.1575,-.7746,-.9191;7.6649,-.5187,1.5494;5.6871,-.1205,2.3493;5.8707,-1.7226,1.62;7.6737,-.6334,-.9579;5.6975,-.3207,-1.7985;5.8766,-1.8402,-.911;8.3019,-1.1761,.3254;8.0481,-.9618,2.4725;7.9218,.5465,1.5708;8.0615,-1.1599,-1.834;7.9279,.4261,-1.0771;9.3826,-1.0114,.3226;8.1441,-2.2609,.374; Gaussian 16 GINC-IRENE3498 ZOUBRITL Pip_Me-TS1 ES64L-G16RevC.01 RwB97XD GenECP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/GenECP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.95679999999993 AuxInfo=1/0/N:13,17,31,2,4,25,28,3,7,23,24,5,21,10,22;12/E:(1,2)(6,7)(10,11);/CRV:4.3,5.3,8.3,9.3,12.3,13.3,14.4;/rA:37nHC3C3C3C3HC3HHB4HH0CHHHCHHHC3NCCCHHCHHCHHHHHH/rB:s1;s2;s2;s3;s3;s4;s4;s7;s5;s10;;s10;s13;s13;s13;s10;s17;s17;s17;s5s7;s21;s22;s22;s23;s23;s23;s24;s24;s24;s25s28;s25;s25;s28;s28;s31;s31;/rC:.3595,.5182,.1058;1.4342,.3756,.1453;2.2856,1.4567,-.049;1.9581,-.8888,.3969;3.6777,1.3163,-.0089;1.8565,2.4372,-.2344;3.3349,-1.0604,.4466;1.2986,-1.7354,.5524;3.7537,-2.0429,.6398;4.6492,2.5726,-.27;5.9196,2.3285,.3535;5.8436,1.4845,.2636;5.0594,2.8081,-1.8091;5.8034,3.6031,-1.9321;5.4414,1.91,-2.3067;4.165,3.1166,-2.365;4.3078,3.8911,.5882;5.0655,4.6752,.4842;3.3665,4.3162,.2159;4.1649,3.6922,1.6555;4.1743,.0309,.2399;5.6107,-.1047,.2704;6.1469,-.6615,1.519;6.1575,-.7746,-.9191;7.6649,-.5187,1.5494;5.6871,-.1205,2.3493;5.8707,-1.7226,1.62;7.6737,-.6334,-.9579;5.6975,-.3207,-1.7985;5.8766,-1.8402,-.911;8.3019,-1.1761,.3254;8.0481,-.9618,2.4725;7.9218,.5465,1.5708;8.0615,-1.1599,-1.834;7.9279,.4261,-1.0771;9.3826,-1.0114,.3226;8.1441,-2.2609,.374; Pip_Me-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 1 2 2 3 3 4 4 5 5 7 7 10 10 10 11 12 13 13 13 17 17 17 21 22 22 23 23 23 24 24 24 25 25 25 28 28 28 31 31 2 3 4 5 6 7 8 10 21 9 21 11 13 17 12 22 14 15 16 18 19 20 22 23 24 25 26 27 28 29 30 31 32 33 31 34 35 36 37 1.0849 1.3898 1.3915 1.3997 1.0862 1.3884 1.0843 1.6094 1.4003 1.0854 1.3922 1.4361 1.6102 1.6099 0.8521 1.6063 1.0958 1.0955 1.0974 1.0953 1.0979 1.095 1.4431 1.4685 1.4705 1.525 1.0925 1.1011 1.5232 1.0913 1.1021 1.5284 1.0933 1.096 1.5284 1.0933 1.0962 1.0931 1.0974 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 1 1 3 2 2 5 2 2 7 3 3 10 4 4 9 5 5 5 11 11 13 10 10 10 10 14 14 15 10 10 10 18 18 19 5 5 7 21 21 23 22 22 22 25 25 26 22 22 22 28 28 29 23 23 23 31 31 32 24 24 24 31 31 34 25 25 25 28 28 36 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 10 10 10 10 10 10 11 13 13 13 13 13 13 17 17 17 17 17 17 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 28 28 28 28 28 28 31 31 31 31 31 31 3 4 4 5 6 6 7 8 8 10 21 21 9 21 21 11 13 17 13 17 17 12 14 15 16 15 16 16 18 19 20 19 20 20 7 22 22 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 31 34 35 34 35 35 28 36 37 36 37 37 119.9703 119.93 120.099 121.8202 118.9477 119.2319 119.4774 120.4269 120.0957 121.1594 116.7357 122.0913 120.0559 119.7154 120.2275 109.3246 115.0288 115.1385 102.385 95.4689 116.3476 92.4978 112.729 113.7737 108.5212 107.8847 107.0099 106.5367 112.8937 108.5487 113.483 106.4848 108.2327 106.7953 122.1496 116.2987 121.5517 114.6457 113.3186 112.2906 110.176 107.7455 110.5941 110.9454 109.7617 107.5703 110.3958 107.8008 109.8596 111.1268 110.0889 107.4966 111.0197 109.1346 108.9499 110.8388 109.6321 107.1689 110.7866 109.2043 108.855 110.8591 109.8276 107.2187 110.3856 110.4439 109.2524 110.5354 109.214 106.9308 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 3 21 21 21 3 3 10 10 4 4 9 9 5 13 17 5 5 5 11 11 11 17 17 17 5 5 5 11 11 11 13 13 13 5 5 7 7 21 21 21 24 24 24 21 21 21 23 23 23 22 22 22 26 26 26 27 27 27 22 22 22 29 29 29 30 30 30 23 23 23 32 32 32 33 33 33 24 24 24 34 34 34 35 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 7 7 7 7 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 28 28 28 28 28 28 28 28 28 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 10 10 10 10 10 10 21 21 21 21 21 21 21 21 11 11 11 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 28 28 28 28 28 28 28 28 28 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 5 6 5 6 7 8 7 8 10 21 10 21 9 21 9 21 11 13 17 11 13 17 7 22 7 22 5 22 5 22 12 12 12 14 15 16 14 15 16 14 15 16 18 19 20 18 19 20 18 19 20 23 24 23 24 25 26 27 25 26 27 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 31 34 35 31 34 35 31 34 35 28 36 37 28 36 37 28 36 37 25 36 37 25 36 37 25 36 37 -179.8754 0.2964 0.4307 -179.3975 -179.9437 0.1203 -0.2496 179.8144 178.5635 -0.1214 -1.6088 179.7063 -179.8465 -0.2272 0.0897 179.709 156.0704 -89.4368 50.0417 -25.3159 89.1769 -131.3446 -0.3697 179.5956 -179.0414 0.9239 0.5494 -179.4141 -179.832 0.2045 29.0428 -93.3703 148.108 -173.8593 -50.6046 67.7926 -55.4056 67.849 -173.7538 47.165 170.4196 -71.1831 172.324 -69.8624 48.6982 57.9846 175.7983 -65.6412 -48.745 69.0687 -172.3708 123.0037 -106.2879 -57.0308 73.6776 -169.3992 -48.2369 69.0755 59.3944 -179.4433 -62.1309 168.5252 46.9741 -69.8792 -59.6021 178.8469 61.9936 -56.0463 -178.506 64.7834 -175.2779 62.2624 -54.4481 65.9728 -56.4869 -173.1974 56.1384 178.5181 -64.7262 175.698 -61.9224 54.8334 -65.3214 57.0582 173.814 53.7309 176.2719 -66.3799 175.1971 -62.2618 55.0864 -66.6956 55.8454 173.1936 -53.6793 -176.1667 66.4546 -175.0894 62.4232 -54.9555 66.6075 -55.8799 -173.2586 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.00668 0.00158 0.00201 0.00228 0.00475 0.00513 0.00559 0.00850 0.01383 0.01582 0.01726 0.01792 0.01826 0.01978 0.02098 0.02236 0.02458 0.02625 0.02766 0.02961 0.02998 0.03358 0.03482 0.03830 0.03902 0.03904 0.03963 0.04080 0.04127 0.04347 0.04365 0.04554 0.04788 0.05532 0.05662 0.05877 0.06225 0.06642 0.06935 0.07003 0.07487 0.07778 0.08266 0.08727 0.08806 0.09250 0.10274 0.10549 0.10722 0.10934 0.11050 0.11467 0.11573 0.11693 0.11812 0.12256 0.12620 0.13136 0.14758 0.15819 0.18126 0.18385 0.18774 0.19074 0.19427 0.20218 0.20422 0.21787 0.22417 0.22873 0.24085 0.25564 0.25977 0.26578 0.26854 0.29342 0.30475 0.30983 0.32609 0.32915 0.32990 0.33040 0.33129 0.33169 0.33249 0.33279 0.33368 0.33531 0.33883 0.33900 0.33946 0.33969 0.34166 0.34545 0.34789 0.35518 0.35754 0.35996 0.36178 0.36633 0.41595 0.45271 0.47453 0.48438 0.51674 R16 R12 R15 A22 A20 1 -0.81157 -0.26619 0.25542 0.20480 0.12827 D20 D21 D17 D40 D18 Angle between quadratic step and forces= 80.55 degrees. 1 2 0.00025290 0.00000007 0.00000003 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 2.05008 2.62632 2.62960 2.64502 2.05269 2.62377 2.04911 3.04128 2.64615 2.05102 2.63089 2.71381 3.04274 3.04222 1.61031 3.03541 2.07071 2.07013 2.07371 2.06985 2.07473 2.06919 2.72713 2.77502 2.77884 2.88175 2.06453 2.08086 2.87848 2.06228 2.08261 2.88830 2.06603 2.07119 2.88823 2.06601 2.07143 2.06569 2.07370 2.09388 2.09317 2.09612 2.12616 2.07603 2.08099 2.08527 2.10185 2.09607 2.11463 2.03742 2.13089 2.09537 2.08943 2.09837 1.90807 2.00763 2.00955 1.78696 1.66625 2.03065 1.61439 1.96749 1.98573 1.89405 1.88294 1.86768 1.85942 1.97037 1.89453 1.98065 1.85851 1.88902 1.86393 2.13191 2.02980 2.12148 2.00095 1.97778 1.95984 1.92293 1.88051 1.93023 1.93636 1.91570 1.87746 1.92677 1.88148 1.91741 1.93953 1.92141 1.87617 1.93766 1.90476 1.90153 1.93450 1.91344 1.87045 1.93359 1.90598 1.89988 1.93486 1.91685 1.87132 1.92659 1.92761 1.90681 1.92921 1.90614 1.86629 -3.13942 0.00517 0.00752 -3.13108 -3.14061 0.00210 -0.00436 3.13835 3.11652 -0.00212 -0.02808 3.13647 -3.13891 -0.00396 0.00157 3.13651 2.72394 -1.56097 0.87339 -0.44185 1.55643 -2.29240 -0.00645 3.13453 -3.12486 0.01613 0.00959 -3.13137 -3.13866 0.00357 0.50689 -1.62962 2.58497 -3.03442 -0.88322 1.18320 -0.96701 1.18419 -3.03258 0.82318 2.97438 -1.24238 3.00762 -1.21933 0.84994 1.01202 3.06826 -1.14566 -0.85076 1.20548 -3.00844 2.14682 -1.85507 -0.99537 1.28592 -2.95657 -0.84189 1.20559 1.03663 -3.13188 -1.08439 2.94132 0.81985 -1.21962 -1.04025 3.12147 1.08199 -0.97819 -3.11552 1.13068 -3.05918 1.08668 -0.95030 1.15144 -0.98588 -3.02286 0.97980 3.11573 -1.12968 3.06651 -1.08075 0.95702 -1.14007 0.99585 3.03363 0.93778 3.07653 -1.15855 3.05777 -1.08667 0.96144 -1.16406 0.97469 3.02280 -0.93688 -3.07469 1.15985 -3.05589 1.08949 -0.95915 1.16252 -0.97529 -3.02393 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 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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0.00013 0.00006 -0.00004 0.00006 -0.00003 0.00002 0.00003 -0.00002 0.00000 -0.00001 -0.00001 0.00002 -0.00000 -0.00000 -0.00001 0.00000 0.00003 -0.00005 0.00003 0.00000 0.00002 -0.00002 -0.00001 -0.00000 -0.00002 0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00002 0.00002 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 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00037 -0.00029 -0.00037 -0.00034 -0.00026 -0.00034 0.00000 0.00004 -0.00003 0.00001 0.00001 -0.00002 0.00001 -0.00003 0.00057 0.00056 0.00056 -0.00024 -0.00027 -0.00025 -0.00031 -0.00034 -0.00032 -0.00018 -0.00021 -0.00018 -0.00007 -0.00007 -0.00005 0.00003 0.00004 0.00006 -0.00014 -0.00013 -0.00012 -0.00006 -0.00007 -0.00003 -0.00003 0.00003 0.00004 0.00003 0.00002 0.00003 0.00002 -0.00006 -0.00008 -0.00008 -0.00005 -0.00008 -0.00007 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 -0.00002 -0.00002 -0.00002 0.00004 0.00004 0.00004 0.00005 0.00005 0.00005 0.00008 0.00007 0.00008 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00002 -0.00002 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00002 -0.00000 -0.00002 -0.00028 0.00002 0.00001 0.00026 -0.00069 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00011 -0.00001 -0.00010 0.00001 -0.00002 0.00001 -0.00012 -0.00000 -0.00001 0.00013 0.00006 -0.00004 0.00006 -0.00003 0.00002 0.00003 -0.00002 0.00000 -0.00001 -0.00001 0.00002 -0.00000 -0.00000 -0.00001 0.00000 0.00003 -0.00005 0.00003 0.00000 0.00002 -0.00002 -0.00001 -0.00000 -0.00002 0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00002 0.00002 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 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00037 -0.00029 -0.00037 -0.00034 -0.00026 -0.00034 0.00000 0.00004 -0.00003 0.00001 0.00001 -0.00002 0.00001 -0.00003 0.00057 0.00056 0.00056 -0.00024 -0.00027 -0.00025 -0.00031 -0.00034 -0.00032 -0.00018 -0.00021 -0.00018 -0.00007 -0.00007 -0.00005 0.00003 0.00004 0.00006 -0.00014 -0.00013 -0.00012 -0.00006 -0.00007 -0.00003 -0.00003 0.00003 0.00004 0.00003 0.00002 0.00003 0.00002 -0.00006 -0.00008 -0.00008 -0.00005 -0.00008 -0.00007 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 -0.00002 -0.00002 -0.00002 0.00004 0.00004 0.00004 0.00005 0.00005 0.00005 0.00008 0.00007 0.00008 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00002 -0.00002 2.05008 2.62632 2.62959 2.64501 2.05269 2.62376 2.04911 3.04130 2.64613 2.05102 2.63087 2.71354 3.04277 3.04223 1.61057 3.03473 2.07071 2.07013 2.07371 2.06985 2.07473 2.06919 2.72714 2.77503 2.77886 2.88175 2.06453 2.08085 2.87847 2.06227 2.08260 2.88830 2.06602 2.07119 2.88823 2.06600 2.07142 2.06568 2.07370 2.09388 2.09317 2.09613 2.12615 2.07603 2.08099 2.08528 2.10184 2.09607 2.11474 2.03742 2.13079 2.09538 2.08941 2.09838 1.90795 2.00763 2.00954 1.78708 1.66631 2.03061 1.61445 1.96746 1.98574 1.89409 1.88293 1.86768 1.85941 1.97035 1.89456 1.98065 1.85851 1.88901 1.86393 2.13194 2.02974 2.12150 2.00095 1.97780 1.95982 1.92292 1.88051 1.93021 1.93637 1.91572 1.87746 1.92676 1.88148 1.91739 1.93955 1.92142 1.87618 1.93766 1.90476 1.90153 1.93450 1.91344 1.87045 1.93358 1.90598 1.89988 1.93486 1.91686 1.87132 1.92659 1.92761 1.90681 1.92921 1.90614 1.86629 -3.13941 0.00518 0.00753 -3.13107 -3.14060 0.00210 -0.00435 3.13835 3.11654 -0.00213 -0.02806 3.13646 -3.13893 -0.00398 0.00156 3.13650 2.72357 -1.56126 0.87302 -0.44219 1.55617 -2.29274 -0.00645 3.13457 -3.12489 0.01613 0.00960 -3.13139 -3.13865 0.00354 0.50747 -1.62906 2.58553 -3.03466 -0.88349 1.18295 -0.96732 1.18385 -3.03289 0.82301 2.97417 -1.24256 3.00755 -1.21940 0.84989 1.01205 3.06830 -1.14560 -0.85090 1.20534 -3.00855 2.14676 -1.85514 -0.99540 1.28588 -2.95654 -0.84186 1.20563 1.03665 -3.13185 -1.08437 2.94126 0.81977 -1.21970 -1.04030 3.12139 1.08192 -0.97819 -3.11552 1.13069 -3.05917 1.08669 -0.95029 1.15143 -0.98591 -3.02288 0.97984 3.11577 -1.12964 3.06656 -1.08070 0.95708 -1.14000 0.99593 3.03370 0.93778 3.07653 -1.15855 3.05777 -1.08667 0.96144 -1.16406 0.97469 3.02280 -0.93689 -3.07470 1.15984 -3.05590 1.08947 -0.95917 1.16250 -0.97531 -3.02395 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000001 0.001357 0.000253 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.339021e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 2 3 3 4 4 5 5 7 7 10 10 10 11 12 13 13 13 17 17 17 21 22 22 23 23 23 24 24 24 25 25 25 28 28 28 31 31 2 3 4 5 6 7 8 10 21 9 21 11 13 17 12 22 14 15 16 18 19 20 22 23 24 25 26 27 28 29 30 31 32 33 31 34 35 36 37 1.0849 1.3898 1.3915 1.3997 1.0862 1.3884 1.0843 1.6094 1.4003 1.0854 1.3922 1.4361 1.6102 1.6099 0.8521 1.6063 1.0958 1.0955 1.0974 1.0953 1.0979 1.095 1.4431 1.4685 1.4705 1.525 1.0925 1.1011 1.5232 1.0913 1.1021 1.5284 1.0933 1.096 1.5284 1.0933 1.0962 1.0931 1.0974 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 3 2 2 5 2 2 7 3 3 10 4 4 9 5 5 5 11 11 13 10 10 10 10 14 14 15 10 10 10 18 18 19 5 5 7 21 21 23 22 22 22 25 25 26 22 22 22 28 28 29 23 23 23 31 31 32 24 24 24 31 31 34 25 25 25 28 28 36 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 10 10 10 10 10 10 11 13 13 13 13 13 13 17 17 17 17 17 17 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 28 28 28 28 28 28 31 31 31 31 31 31 3 4 4 5 6 6 7 8 8 10 21 21 9 21 21 11 13 17 13 17 17 12 14 15 16 15 16 16 18 19 20 19 20 20 7 22 22 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 31 34 35 34 35 35 28 36 37 36 37 37 119.9703 119.93 120.099 121.8202 118.9477 119.2319 119.4774 120.4269 120.0957 121.1594 116.7357 122.0913 120.0559 119.7154 120.2275 109.3246 115.0288 115.1385 102.385 95.4689 116.3476 92.4978 112.729 113.7737 108.5212 107.8847 107.0099 106.5367 112.8937 108.5487 113.483 106.4848 108.2327 106.7953 122.1496 116.2987 121.5517 114.6457 113.3186 112.2906 110.176 107.7455 110.5941 110.9454 109.7617 107.5703 110.3958 107.8008 109.8596 111.1268 110.0889 107.4966 111.0197 109.1346 108.9499 110.8388 109.6321 107.1689 110.7866 109.2043 108.855 110.8591 109.8276 107.2187 110.3856 110.4439 109.2524 110.5354 109.214 106.9308 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 3 21 21 21 3 3 10 10 4 4 9 9 5 13 17 5 5 5 11 11 11 17 17 17 5 5 5 11 11 11 13 13 13 5 5 7 7 21 21 21 24 24 24 21 21 21 23 23 23 22 22 22 26 26 26 27 27 27 22 22 22 29 29 29 30 30 30 23 23 23 32 32 32 33 33 33 24 24 24 34 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 7 7 7 7 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 28 28 28 28 28 28 28 28 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 10 10 10 10 10 10 21 21 21 21 21 21 21 21 11 11 11 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 28 28 28 28 28 28 28 28 28 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 5 6 5 6 7 8 7 8 10 21 10 21 9 21 9 21 11 13 17 11 13 17 7 22 7 22 5 22 5 22 12 12 12 14 15 16 14 15 16 14 15 16 18 19 20 18 19 20 18 19 20 23 24 23 24 25 26 27 25 26 27 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 31 34 35 31 34 35 31 34 35 28 36 37 28 36 37 28 36 37 25 36 37 25 36 37 25 36 -179.8754 0.2964 0.4307 -179.3975 -179.9437 0.1203 -0.2496 179.8144 178.5635 -0.1214 -1.6088 179.7063 -179.8465 -0.2272 0.0897 179.709 156.0704 -89.4368 50.0417 -25.3159 89.1769 -131.3446 -0.3697 179.5956 -179.0414 0.9239 0.5494 -179.4141 -179.832 0.2045 29.0428 -93.3703 148.108 -173.8593 -50.6046 67.7926 -55.4056 67.849 -173.7538 47.165 170.4196 -71.1831 172.324 -69.8624 48.6982 57.9846 175.7983 -65.6412 -48.745 69.0687 -172.3708 123.0037 -106.2879 -57.0308 73.6776 -169.3992 -48.2369 69.0755 59.3944 -179.4433 -62.1309 168.5252 46.9741 -69.8792 -59.6021 178.8469 61.9936 -56.0463 -178.506 64.7834 -175.2779 62.2624 -54.4481 65.9728 -56.4869 -173.1974 56.1384 178.5181 -64.7262 175.698 -61.9224 54.8334 -65.3214 57.0582 173.814 53.7309 176.2719 -66.3799 175.1971 -62.2618 55.0864 -66.6956 55.8454 173.1936 -53.6793 -176.1667 66.4546 -175.0894 62.4232 -54.9555 66.6075 -55.8799 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1.084856 0.000000 2.148209 1.389791 0.000000 2.149340 1.391524 2.409890 0.000000 3.414756 2.437611 1.399685 2.825677 0.000000 2.457511 2.138411 1.086239 3.386912 2.150346 0.000000 3.385451 2.401154 2.771732 1.388438 2.444135 3.857827 0.000000 2.481963 2.154171 3.394943 1.084342 3.910019 4.282656 2.147896 0.000000 4.285408 3.387251 3.857063 2.148314 3.422148 4.943177 1.085355 2.475773 0.000000 4.771069 3.916022 2.623037 4.434864 1.609378 2.796208 3.929267 5.519183 4.788763 0.000000 5.852661 4.896545 3.758720 5.103630 2.486382 4.106889 4.263087 6.157018 4.886992 1.436089 0.000000 5.570842 4.548250 3.571797 4.555017 2.189469 4.129499 3.578219 5.577512 4.117326 1.701517 0.852140 0.000000 5.567740 4.783189 3.552171 5.305846 2.715757 3.588340 4.798665 6.353233 5.588735 1.610150 2.376306 2.581223 0.000000 6.580711 5.815691 4.530731 6.355176 3.666976 4.451931 5.787898 7.413871 6.534010 2.270836 2.619538 3.051363 1.095771 0.000000 5.795086 4.942102 3.906581 5.222712 2.956893 4.174230 4.565223 6.214984 5.211101 2.283583 2.735075 2.636133 1.095468 1.771452 0.000000 5.228620 4.612167 3.413340 5.342495 3.004959 3.214084 5.103101 6.345824 5.984857 2.217956 3.330165 3.520053 1.097360 1.763076 1.757432 0.000000 5.215237 4.562100 3.228268 5.329684 2.717177 2.966407 5.048160 6.380802 5.960074 1.609872 2.257148 2.873259 2.735897 2.944762 3.686533 3.056411 0.000000 6.290526 5.638086 4.286129 6.373547 3.667591 3.977804 5.991110 7.435759 6.846778 2.272302 2.500715 3.291573 2.957310 2.744524 3.946783 3.370179 1.095318 0.000000 4.845499 4.389408 3.068385 5.395190 3.024289 2.452216 5.381595 6.403997 6.384944 2.218465 3.238544 3.762509 3.039921 3.325784 4.056916 2.955929 1.097901 1.757151 0.000000 5.192008 4.553799 3.381475 5.238268 2.941424 3.236547 4.973635 6.236307 5.838852 2.279359 2.575589 3.103063 3.685782 3.944983 4.528173 4.061415 1.094967 1.774589 1.760420 0.000000 3.848128 2.763291 2.383983 2.404651 1.400281 3.374523 1.392208 3.389278 2.153523 2.635413 2.887543 2.213629 3.562928 4.486867 3.409073 4.038208 3.878157 4.735316 4.360770 3.925369 0.000000 5.290597 4.205891 3.687318 3.738023 2.415379 4.561861 2.474575 4.618755 2.709544 2.895595 2.454188 1.606272 3.621124 4.316937 3.275531 4.405941 4.214903 4.815692 4.958216 4.292489 1.443135 0.000000 6.073114 5.017153 4.674905 4.342486 3.513265 5.575281 3.035815 5.059013 2.899825 3.987796 3.217127 2.504660 4.929125 5.496741 4.663243 5.769479 4.997451 5.542582 5.848546 4.785528 2.450818 1.468477 0.000000 6.028091 4.976424 4.552639 4.402287 3.368922 5.411349 3.148579 5.166894 3.133202 3.728184 3.362303 2.569191 3.851357 4.507258 3.105641 4.604538 5.240382 5.732500 5.915501 5.527228 2.434148 1.470501 2.440683 0.000000 7.518465 6.449186 5.949221 5.833761 4.657576 6.756956 4.500844 6.557699 4.295108 4.686185 3.547193 2.997192 5.397674 5.707417 5.070645 6.386437 5.624952 5.904909 6.605310 5.476557 3.768380 2.454922 1.524955 2.903581 0.000000 5.815851 4.815629 4.450755 4.278734 3.415097 5.281138 3.167964 5.009543 3.218120 3.897472 3.167757 2.636417 5.124687 5.675253 5.085404 5.917744 4.593087 5.182981 5.442433 4.163502 2.600140 2.080372 1.092504 3.366196 2.170296 0.000000 6.138946 5.124349 5.074048 4.183250 4.086242 6.070932 2.871427 4.695048 2.354795 4.848958 4.244739 3.482282 5.739649 6.401925 5.366449 6.496704 5.917829 6.547526 6.686470 5.677211 2.803037 2.122847 1.101141 2.725411 2.161828 1.769856 0.000000 7.480260 6.416042 5.850239 5.879532 4.546422 6.617529 4.580324 6.643506 4.461540 4.460819 3.683682 3.053993 4.404831 4.732337 3.642957 5.324783 5.847289 6.088002 6.665425 6.152381 3.757871 2.458416 2.909731 1.523225 2.509875 3.891921 3.329039 0.000000 5.729282 4.736998 4.226209 4.373400 3.156352 4.980588 3.342123 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Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 2.39D-14 1.00D-09 XBig12= 9.05D+01 3.62D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 2.39D-14 1.00D-09 XBig12= 8.06D+00 3.21D-01. 111 vectors produced by pass 2 Test12= 2.39D-14 1.00D-09 XBig12= 1.62D-01 5.75D-02. 111 vectors produced by pass 3 Test12= 2.39D-14 1.00D-09 XBig12= 1.46D-03 5.68D-03. 111 vectors produced by pass 4 Test12= 2.39D-14 1.00D-09 XBig12= 1.01D-05 3.79D-04. 111 vectors produced by pass 5 Test12= 2.39D-14 1.00D-09 XBig12= 7.10D-08 2.29D-05. 110 vectors produced by pass 6 Test12= 2.39D-14 1.00D-09 XBig12= 4.73D-10 1.67D-06. 28 vectors produced by pass 7 Test12= 2.39D-14 1.00D-09 XBig12= 2.54D-12 1.38D-07. 3 vectors produced by pass 8 Test12= 2.39D-14 1.00D-09 XBig12= 1.30D-14 1.11D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 807 with 114 vectors. Isotropic polarizability for W= 0.000000 200.69 Bohr**3. 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369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 1 H 1S|2S|3S|4S|5PX|5PY|5PZ|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|5 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|6 H 1S|2S|3S|4S|5PX|5PY|5PZ|7 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|8 H 1S|2S|3S|4S|5PX|5PY|5PZ|9 H 1S|2S|3S|4S|5PX|5PY|5PZ|10 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|11 H 1S|2S|3S|4S|5PX|5PY|5PZ|12 H 1S|2S|3S|4S|5PX|5PY|5PZ|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 H 1S|2S|3S|4S|5PX|5PY|5PZ|15 H 1S|2S|3S|4S|5PX|5PY|5PZ|16 H 1S|2S|3S|4S|5PX|5PY|5PZ|17 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|18 H 1S|2S|3S|4S|5PX|5PY|5PZ|19 H 1S|2S|3S|4S|5PX|5PY|5PZ|20 H 1S|2S|3S|4S|5PX|5PY|5PZ|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 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|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 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|32 H 1S|2S|3S|4S|5PX|5PY|5PZ|33 H 1S|2S|3S|4S|5PX|5PY|5PZ|34 H 1S|2S|3S|4S|5PX|5PY|5PZ|35 H 1S|2S|3S|4S|5PX|5PY|5PZ|36 H 1S|2S|3S|4S|5PX|5PY|5PZ|37 H 1S|2S|3S|4S|5PX|5PY|5PZ 0.27261 0.49574 0.03110 -0.04026 0.01418 0.00444 0.00579 1.10441 0.88469 0.23178 0.23695 0.16952 0.75482 0.52118 0.53079 0.43291 0.45387 0.24540 0.16058 0.36156 0.20616 0.08278 -0.04304 0.01954 0.00447 0.00419 0.01102 0.02258 0.01661 1.10442 0.88469 0.23702 0.22968 0.16980 0.75451 0.53031 0.51958 0.43182 0.46124 0.18029 0.25103 0.37270 -0.07436 0.12866 0.11695 0.03879 0.00381 0.00979 0.00500 0.01915 0.02182 1.10440 0.88472 0.23508 0.23226 0.17199 0.75347 0.52707 0.52325 0.43802 0.45009 0.19505 0.22644 0.36772 0.17798 -0.00682 0.08832 0.02073 0.00407 0.00912 0.00648 0.01700 0.02210 1.10450 0.88464 0.23744 0.23519 0.15701 0.75889 0.53770 0.53664 0.40594 0.44682 0.21871 0.19467 0.33213 -0.22465 -0.08888 -0.08851 -0.05318 0.00419 0.00928 0.00827 0.01797 0.01598 0.27341 0.49124 0.05249 -0.04393 0.00564 0.01282 0.00598 1.10438 0.88465 0.23897 0.22899 0.17356 0.75242 0.53198 0.51603 0.44006 0.45623 0.16042 0.23476 0.37094 -0.01775 -0.05106 0.03478 0.02488 0.00398 0.01095 0.00527 0.01667 0.02031 0.27254 0.49443 0.02733 -0.04903 0.00803 0.01043 0.00613 0.27241 0.49047 0.05079 -0.03029 0.00591 0.01273 0.00626 1.13241 0.85454 0.10892 0.17883 0.17612 0.62266 0.28000 0.40709 0.40503 0.29189 0.12966 0.09602 0.13683 0.31853 0.00415 0.05788 0.03886 0.02969 0.02509 0.02960 0.02123 0.02839 0.26284 0.55823 0.10217 -0.10688 0.00440 0.01343 0.00283 0.21194 0.40547 0.19231 0.04223 0.00317 0.03552 0.00131 1.10427 0.88490 0.20969 0.20953 0.22599 0.72861 0.49711 0.49357 0.53181 0.49173 0.34979 0.35019 0.36359 0.10982 0.02602 -0.00339 -0.05344 0.00504 0.00690 0.00706 0.00393 0.00991 0.27004 0.48706 0.07239 0.00897 0.00839 0.00900 0.00629 0.27075 0.48720 0.09217 0.00271 0.00604 0.01023 0.00783 0.26782 0.48740 0.06101 -0.01023 0.01000 0.00570 0.00825 1.10426 0.88494 0.20973 0.22104 0.21460 0.72634 0.49576 0.52051 0.50652 0.50334 0.35851 0.36249 0.35146 0.09647 0.01335 -0.02547 -0.01440 0.01209 0.00313 0.00334 0.00380 0.01055 0.27012 0.48599 0.06973 -0.00906 0.00866 0.00952 0.00536 0.26788 0.48772 0.07083 -0.00017 0.01062 0.00722 0.00633 0.27021 0.48429 0.06888 -0.01182 0.00521 0.00613 0.01218 1.10447 0.88468 0.19987 0.24317 0.18591 0.75222 0.47737 0.53755 0.46455 0.40379 0.03471 0.20376 0.38116 -0.00337 0.19532 -0.26824 -0.04941 0.00626 0.01034 0.01146 0.03290 0.03269 1.09540 0.89593 0.24519 0.30811 0.23352 0.84152 0.57255 0.67563 0.55468 0.75758 0.36790 0.59451 0.34985 -0.41808 -0.15470 -0.00303 -0.08387 0.00810 0.00752 0.00744 0.00711 0.00387 1.10443 0.88486 0.21610 0.21732 0.19479 0.74090 0.51949 0.51834 0.47492 0.47360 0.23954 0.32149 0.21720 -0.03168 -0.00121 0.00382 -0.01581 0.01643 0.01724 0.01522 0.01789 0.01075 1.10444 0.88484 0.21628 0.21357 0.19775 0.74278 0.51984 0.51232 0.48013 0.46063 0.23225 0.31018 0.23191 0.00175 0.02239 0.02038 0.01699 0.01634 0.01705 0.01413 0.01913 0.01117 1.10430 0.88498 0.20723 0.21707 0.21503 0.73238 0.50547 0.51725 0.51393 0.48556 0.21443 0.33195 0.30870 0.14543 -0.02129 -0.00418 0.00422 0.01416 0.01040 0.00830 0.01627 0.00828 0.27432 0.47626 0.01598 -0.01015 0.00561 0.00644 0.00864 0.27405 0.47272 0.05674 0.00398 0.00450 0.01233 0.00334 1.10430 0.88499 0.20770 0.21775 0.21418 0.73268 0.50567 0.51808 0.51312 0.48194 0.21565 0.34149 0.29843 0.09327 -0.01762 -0.00262 -0.01542 0.01337 0.01076 0.00948 0.01589 0.00794 0.27479 0.47213 0.03540 0.00358 0.00565 0.00604 0.00955 0.27373 0.47225 0.04484 -0.00967 0.00438 0.01220 0.00332 1.10431 0.88504 0.21684 0.21398 0.20699 0.73110 0.51298 0.51127 0.51005 0.49145 0.34641 0.30805 0.19814 0.26275 0.04727 -0.03426 -0.06210 0.01684 0.00999 0.01002 0.01789 0.00386 0.27283 0.48287 0.03087 -0.02660 0.00567 0.00607 0.01038 0.27292 0.48167 0.04820 0.01252 0.00483 0.01226 0.00431 0.27278 0.48256 0.03133 -0.02939 0.00568 0.00662 0.00980 0.27272 0.48062 0.04379 0.01647 0.00480 0.01223 0.00433 0.27344 0.48363 0.03138 -0.02693 0.01261 0.00493 0.00448 0.27284 0.48403 0.05160 0.02929 0.00456 0.01225 0.00437 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 H C C C C H C H H B H H C H H H C H H H C N C C C H H C H H C H H H H H H 0.216400 -0.412799 -0.396738 -0.448507 0.349249 0.202344 -0.141415 0.230147 0.191711 -0.373424 0.162978 0.108047 -0.552648 0.137870 0.123072 0.170045 -0.562378 0.159682 0.149576 0.164921 0.158819 0.133285 -0.155653 -0.246245 -0.419858 0.222904 0.172346 -0.351048 0.192856 0.198949 -0.508896 0.217917 0.163295 0.220632 0.165038 0.216466 0.141060 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 3 4 5 7 10 13 17 21 22 23 24 25 28 31 C C C C C B C C C N C C C C C -0.196398 -0.194394 -0.218360 0.349249 0.050296 -0.210446 -0.121661 -0.088199 0.158819 0.241332 0.239597 0.145560 -0.038646 0.034622 -0.151370 -0.00000 225.465 -6.141 218.913 -1.477 -12.192 157.686 202.710 -1.955 210.041 0.879 -9.529 156.626 -352.9021 -5.5791 -4.8737 -0.0006 -0.0005 -0.0004 9.5653 52.7814 66.4584 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -352.9013 52.7440 66.4293 81.0712 91.6757 116.0867 181.5193 206.1652 214.2305 233.2286 240.7448 262.7792 276.1056 302.9891 349.7076 377.6794 459.0843 466.5772 491.6711 510.2732 515.6346 528.6262 574.6728 644.4604 660.0612 694.9143 767.1280 776.9318 795.4901 805.0795 822.1995 828.2845 858.2599 867.0133 883.9043 897.9883 898.8992 932.7676 957.4155 979.1735 983.1123 990.3346 1017.7950 1040.9404 1051.6939 1063.8544 1079.6632 1080.7906 1092.3290 1124.1125 1140.6736 1161.8761 1176.1437 1187.3099 1201.3525 1214.9855 1257.8664 1271.5461 1296.6242 1302.5606 1311.7363 1321.3388 1330.8842 1334.8983 1359.1303 1361.0163 1393.9050 1395.3521 1397.0150 1427.6929 1465.3873 1471.1385 1477.4203 1481.3090 1484.0173 1487.6408 1489.0152 1497.8687 1501.2473 1516.1519 1522.3342 1570.1250 1638.2884 1670.1666 2828.8932 2982.1611 2992.4642 3015.5111 3017.5877 3032.5175 3045.1246 3046.1133 3080.8349 3084.6940 3094.0156 3095.7917 3099.2643 3100.2749 3103.2037 3104.7500 3117.2083 3170.7141 3182.3153 3192.3941 3207.7111 1.3228 2.8320 2.8596 3.1883 3.1446 3.4336 1.1131 1.2317 1.9795 2.0318 2.5958 2.1567 2.6055 3.3139 3.3278 1.7261 2.7348 2.8486 2.6697 2.5598 2.5409 2.2920 3.3848 2.6785 1.4227 3.0813 1.5748 3.0903 2.3037 1.6248 1.5983 1.4622 2.8590 1.3610 1.3756 1.4206 1.4715 2.0859 2.6612 1.3997 1.4558 1.4148 1.3151 2.7283 2.5003 1.9395 1.8651 1.9874 1.6356 1.7337 1.8417 1.5491 2.1070 1.1600 1.3163 2.4621 2.2513 2.1582 1.2632 1.6410 1.2706 3.3117 1.3422 1.2796 1.3480 1.4949 1.4984 1.4636 1.4032 1.5277 1.0528 1.0556 1.0691 1.2891 1.0982 1.5741 1.0867 1.1095 1.0830 1.1036 2.5571 1.0544 6.1475 5.9856 1.0182 1.0717 1.0694 1.0374 1.0370 1.0679 1.0636 1.0632 1.0974 1.0976 1.1003 1.0954 1.1012 1.0995 1.0963 1.1014 1.0919 1.0869 1.0880 1.0934 1.0986 0.0971 0.0046 0.0074 0.0123 0.0156 0.0273 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