Gaussian 16 GINC-IRENE3747 ZOUBRITL Me_5cyclo-TS1 init DZ ES64L-G16RevC.01 16-Apr-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RwB97XD GenECP FOpt # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSymm Opt=(MaxStep=10,ModRedundant) Pop=(Regular,Orbitals=20) 168.94609999999994 0 1 AuxInfo=1/0/N:11,15,2,4,25,28,3,7,23,24,5,9,22,19;21/E:(1,2)(5,6)(9,10);/CRV:3.3,4.3,7.3,8.3,11.3,12.3,13.4;/rA:34nHC3C3C3C3HC3HC3HCHHHCHHHNHH0B4CCCHHCHHHHHH/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s7;;s11;s11;s11;;s15;s15;s15;s9s11s15;;;s5s20;s22;s22;s23;s23;s23;s24s25;s24;s24;s25;s25;s28;s28;/rC:.417,.5134,-1.37;1.4171,.3846,-.9701;2.3331,1.4268,-1.0424;1.7825,-.8265,-.3899;3.6336,1.3035,-.538;2.0307,2.3619,-1.5049;3.0648,-.9806,.1188;1.0731,-1.6445,-.3329;3.9683,.076,.0455;3.358,-1.9203,.5761;6.0816,-1.1488,.0187;6.0395,-1.1066,-1.0708;7.123,-1.052,.3351;5.7094,-2.1277,.3486;5.3579,.0009,2.0354;4.9261,-.9038,2.4848;6.3972,.0937,2.3601;4.7995,.8681,2.3891;5.3097,-.0404,.5742;6.022,2.0587,-.4688;5.7795,1.3495,-.0652;4.692,2.5676,-.6055;5.6008,2.9173,-1.8582;4.9018,3.736,.4388;6.4772,4.0919,-1.3827;4.9216,3.2723,-2.6502;6.1602,2.0847,-2.2958;5.6022,4.8448,-.3703;5.5982,3.3637,1.2053;4.0072,4.0495,.9827;7.3661,3.7022,-.8714;6.83,4.7317,-2.1966;6.176,5.5409,.2484;4.8528,5.4367,-.91; /ccc/products/gaussian-16-C.01/system/default/g16/g16 Output=Me_5cyclo-TS1.log NProcShared=64 Mem=60GB Chk=Me_5cyclo-TS1_init_DZ.chk # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSym 1/6=300,8=10,18=120,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=2201,71=1,72=13,74=-58/1,2,3 4//1 5/5=2,7=300,38=5,53=13/2 6/28=1,96=20/1 7/30=1/1,2,3,16 1/6=300,8=10,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,70=2205,71=1,72=13,74=-58,82=7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=300,38=5,53=13/2 7/30=1/1,2,3,16 1/6=300,8=10,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/19=2,28=1,96=20/1 99/9=1/99 Me_5cyclo-TS1 init DZ Add virtual bond connecting atoms B22 and H20 Dist= 2.70D+00. The following ModRedundant input section has been read: B 20 22 F B 20 21 F B 19 21 F Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 2 3 3 4 4 5 5 7 7 9 11 11 11 11 15 15 15 15 19 20 20 22 22 23 23 23 24 24 24 25 25 25 28 28 2 3 4 5 6 7 8 9 22 9 10 19 12 13 14 19 16 17 18 19 21 21 22 23 24 25 26 27 28 29 30 28 31 32 33 34 1.0848 1.3893 1.3917 1.4004 1.0862 1.3882 1.0843 1.3998 1.65 1.3921 1.0855 1.4465 1.0911 1.0927 1.098 1.4605 1.0986 1.0928 1.0904 1.4625 1.6004 0.8512 1.4306 1.5867 1.5811 1.5408 1.102 1.0943 1.541 1.1005 1.0929 1.5354 1.097 1.0937 1.0939 1.0969 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|Frozen|Frozen|Frozen|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 1 1 3 2 2 5 2 2 7 3 3 9 4 4 9 5 5 7 12 12 12 13 13 14 16 16 16 17 17 18 9 9 11 21 5 5 5 20 20 23 22 22 22 25 25 26 22 22 22 28 28 29 23 23 23 28 28 31 24 24 24 25 25 33 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 9 9 9 11 11 11 11 11 11 15 15 15 15 15 15 19 19 19 20 22 22 22 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 3 4 4 5 6 6 7 8 8 9 22 22 9 10 10 7 19 19 13 14 19 14 19 19 17 18 19 18 19 19 11 15 15 22 20 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 28 31 32 31 32 32 25 33 34 33 34 34 119.9707 119.9381 120.0907 121.838 118.9746 119.1873 119.4657 120.4415 120.0928 116.7054 120.9008 122.3776 119.7342 120.0012 120.2638 122.164 116.4019 121.4341 108.8119 108.7522 109.2736 108.3632 109.0433 112.5288 108.7886 108.7189 111.8679 108.8541 109.3101 109.2509 114.3365 113.1699 112.5858 94.406 108.657 124.6488 128.628 67.7483 94.3822 106.4136 104.4878 106.5846 116.1543 109.0728 114.3691 105.8277 104.2008 107.0999 115.5956 108.7496 115.2772 105.5681 104.6659 109.5111 113.5606 109.1847 112.8063 107.0575 104.6168 113.5383 109.6356 112.7111 109.2398 107.0543 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 22 22 3 3 3 9 9 9 4 4 10 10 5 5 7 7 12 12 13 13 14 14 16 16 17 17 18 18 21 21 21 5 5 5 20 20 20 24 24 24 5 5 5 20 20 20 23 23 23 22 22 22 26 26 26 27 27 27 22 22 22 29 29 29 30 30 30 23 23 23 31 31 31 32 32 32 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 9 9 9 9 11 11 11 11 11 11 15 15 15 15 15 15 20 20 20 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 22 22 22 22 22 22 9 9 9 9 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 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 28 28 28 28 28 28 28 28 28 5 6 5 6 7 8 7 8 9 22 9 22 9 10 9 10 7 19 7 19 20 23 24 20 23 24 5 19 5 19 11 15 11 15 9 15 9 15 9 15 9 11 9 11 9 11 5 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 28 31 32 28 31 32 28 31 32 25 33 34 25 33 34 25 33 34 24 33 34 24 33 34 24 33 34 179.9519 -0.1608 -0.292 179.5954 -179.9896 -0.0803 0.2542 -179.8366 -0.0409 -178.6113 -179.928 1.5016 0.1125 179.8001 -179.7971 -0.1095 0.4189 -179.5042 178.9664 -0.9567 -160.1915 -84.8164 87.9051 21.3207 96.6958 -90.5827 -0.4617 179.4575 179.8515 -0.2292 -123.4713 105.8305 56.605 -74.0932 51.1187 -177.898 169.9405 -59.0762 -69.795 61.1883 69.7545 -61.8137 -169.6905 58.7412 -50.6733 177.7585 -23.7104 -144.3887 109.6585 -175.4981 69.0912 -48.5089 -77.6012 166.9881 49.388 10.4242 -104.9866 137.4133 -159.8813 84.984 -32.3204 81.959 -33.1757 -150.4801 13.8812 -101.2536 141.4421 -31.0732 85.87 -154.5249 82.5842 -160.4725 -40.8675 -159.1588 -42.2156 77.3895 -33.2838 -156.5695 83.7565 80.6827 -42.603 -162.277 -161.0409 75.6733 -44.0007 40.7685 164.5869 -76.5438 -76.3992 47.4192 166.2884 164.7047 -71.4769 47.3923 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00098 0.00338 0.00441 0.00842 0.00866 0.01117 0.01375 0.01435 0.01724 0.01945 0.02159 0.02190 0.02211 0.02217 0.02222 0.02232 0.02523 0.03004 0.03320 0.03668 0.04035 0.04364 0.04981 0.05194 0.05508 0.05599 0.06060 0.06774 0.07006 0.07073 0.07206 0.07250 0.07345 0.07641 0.07648 0.08378 0.09609 0.10085 0.10622 0.11238 0.15117 0.15889 0.15976 0.15993 0.16003 0.16010 0.16014 0.16028 0.16098 0.16109 0.16410 0.17797 0.18946 0.19488 0.20414 0.20686 0.21635 0.22027 0.22649 0.23674 0.25169 0.26096 0.27478 0.28051 0.28279 0.33020 0.33584 0.33746 0.33850 0.33932 0.34010 0.34095 0.34349 0.34371 0.34430 0.34493 0.34507 0.34639 0.34702 0.34922 0.35290 0.35363 0.35424 0.35484 0.36719 0.37208 0.39445 0.42395 0.43276 0.45690 0.47005 0.47265 0.47985 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 -2.47660063e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 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 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 2.05225 2.63090 2.63236 2.64603 2.05444 2.62889 2.05139 2.65245 3.02467 2.63267 2.05300 2.73343 2.06298 2.06657 2.07675 2.76014 2.07738 2.06710 2.06259 2.76848 3.02437 1.60862 2.70343 3.06282 3.08906 2.90573 2.07969 2.06959 2.92092 2.07456 2.07177 2.90122 2.07730 2.07176 2.07118 2.07523 2.09370 2.09321 2.09625 2.12567 2.07706 2.08044 2.08721 2.10157 2.09441 2.03668 2.13498 2.11116 2.08579 2.09572 2.10166 2.13469 2.01984 2.12866 1.90022 1.89936 1.90754 1.88751 1.90155 1.96663 1.90103 1.89963 1.94831 1.90014 1.90817 1.90598 2.00893 1.96702 1.96313 1.60871 1.89308 2.09971 2.09372 1.66785 1.80940 1.83224 1.80769 1.88427 2.03385 1.90237 1.98037 1.85162 1.81296 1.95087 1.98073 1.91475 1.95209 1.85387 1.82519 1.91318 1.98635 1.90665 1.96500 1.86684 1.84591 1.97969 1.91017 1.96756 1.89518 1.86409 -3.14057 -0.00455 -0.00630 3.12972 -3.14109 -0.00228 0.00782 -3.13655 -0.00393 -3.11692 -3.13993 0.03025 0.00094 3.13516 -3.13788 -0.00366 0.01300 -3.13033 3.12641 -0.01691 -2.61567 -0.72600 1.59594 0.55572 2.44538 -1.51586 -0.01171 3.13172 3.13728 -0.00247 -2.30026 1.69969 0.83961 -1.44363 0.85960 -3.13848 2.93401 -1.06406 -1.25434 1.03077 1.21301 -1.09307 -2.96563 1.01148 -0.88831 3.08879 -0.60544 -2.77910 1.63806 2.75258 0.73696 -1.34304 -1.52030 2.74726 0.66727 0.32583 -1.68979 2.51340 -2.31994 1.90007 -0.19611 1.84973 -0.21344 -2.30963 0.10981 -1.95336 2.23364 -0.65006 1.39222 -2.80142 1.35266 -2.88825 -0.79870 -2.87157 -0.82930 1.26025 -0.51323 -2.67832 1.52529 1.57470 -0.59039 -2.66996 -2.65604 1.46206 -0.61752 0.74841 2.92108 -1.30022 -1.29836 0.87431 2.93620 2.91351 -1.19700 0.86488 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00004 -0.00003 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00029 -0.00024 0.00024 -0.00001 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-0.00012 -0.00001 -0.00007 -0.00008 -0.00017 -0.00019 -0.00019 -0.00013 -0.00015 -0.00015 -0.00011 -0.00013 -0.00013 0.00015 0.00019 0.00016 0.00018 0.00022 0.00019 0.00014 0.00018 0.00015 0.00004 0.00004 0.00004 0.00006 0.00006 0.00006 0.00005 0.00005 0.00005 -0.00012 -0.00012 -0.00012 -0.00015 -0.00014 -0.00015 -0.00014 -0.00014 -0.00014 0.00006 0.00005 0.00006 0.00005 0.00004 0.00006 0.00005 0.00004 0.00005 2.05225 2.63090 2.63236 2.64603 2.05444 2.62889 2.05139 2.65245 3.02467 2.63266 2.05300 2.73342 2.06298 2.06657 2.07675 2.76013 2.07738 2.06710 2.06259 2.76848 3.02437 1.60862 2.70343 3.06281 3.08908 2.90574 2.07969 2.06959 2.92091 2.07456 2.07177 2.90122 2.07730 2.07176 2.07118 2.07523 2.09369 2.09321 2.09625 2.12566 2.07706 2.08045 2.08721 2.10157 2.09441 2.03668 2.13501 2.11113 2.08578 2.09572 2.10166 2.13469 2.01982 2.12867 1.90022 1.89936 1.90754 1.88751 1.90155 1.96662 1.90104 1.89965 1.94831 1.90014 1.90817 1.90595 2.00894 1.96701 1.96314 1.60868 1.89308 2.09974 2.09366 1.66788 1.80941 1.83224 1.80769 1.88429 2.03385 1.90238 1.98035 1.85161 1.81294 1.95086 1.98076 1.91473 1.95209 1.85388 1.82519 1.91319 1.98634 1.90665 1.96500 1.86684 1.84589 1.97969 1.91018 1.96756 1.89518 1.86409 -3.14057 -0.00456 -0.00629 3.12972 -3.14108 -0.00228 0.00782 -3.13656 -0.00393 -3.11689 -3.13993 0.03030 0.00094 3.13517 -3.13788 -0.00365 0.01300 -3.13033 3.12637 -0.01696 -2.61556 -0.72583 1.59609 0.55587 2.44560 -1.51567 -0.01171 3.13173 3.13727 -0.00247 -2.30055 1.69939 0.83931 -1.44394 0.85951 -3.13857 2.93392 -1.06415 -1.25443 1.03068 1.21292 -1.09318 -2.96571 1.01138 -0.88842 3.08867 -0.60545 -2.77917 1.63799 2.75241 0.73677 -1.34322 -1.52043 2.74711 0.66712 0.32572 -1.68992 2.51327 -2.31979 1.90026 -0.19595 1.84991 -0.21323 -2.30944 0.10995 -1.95319 2.23379 -0.65002 1.39225 -2.80138 1.35272 -2.88819 -0.79864 -2.87153 -0.82925 1.26030 -0.51336 -2.67843 1.52516 1.57455 -0.59053 -2.67012 -2.65618 1.46192 -0.61766 0.74847 2.92113 -1.30016 -1.29830 0.87436 2.93626 2.91356 -1.19696 0.86494 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000003 0.001410 0.000294 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.194705e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 2 3 3 4 4 5 5 7 7 9 11 11 11 11 15 15 15 15 19 20 20 22 22 23 23 23 24 24 24 25 25 25 28 28 2 3 4 5 6 7 8 9 22 9 10 19 12 13 14 19 16 17 18 19 21 21 22 23 24 25 26 27 28 29 30 28 31 32 33 34 1.086 1.3922 1.393 1.4002 1.0872 1.3911 1.0856 1.4036 1.6006 1.3931 1.0864 1.4465 1.0917 1.0936 1.099 1.4606 1.0993 1.0939 1.0915 1.465 1.6004 0.8512 1.4306 1.6208 1.6347 1.5376 1.1005 1.0952 1.5457 1.0978 1.0963 1.5353 1.0993 1.0963 1.096 1.0982 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 1 1 3 2 2 5 2 2 7 3 3 9 4 4 9 5 5 7 12 12 12 13 13 14 16 16 16 17 17 18 9 9 11 21 5 5 5 20 20 23 22 22 22 25 25 26 22 22 22 28 28 29 23 23 23 28 28 31 24 24 24 25 25 33 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 9 9 9 11 11 11 11 11 11 15 15 15 15 15 15 19 19 19 20 22 22 22 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 3 4 4 5 6 6 7 8 8 9 22 22 9 10 10 7 19 19 13 14 19 14 19 19 17 18 19 18 19 19 11 15 15 22 20 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 28 31 32 31 32 32 25 33 34 33 34 34 119.9599 119.9324 120.1064 121.7918 119.0068 119.2006 119.588 120.411 120.0008 116.693 122.3256 120.9608 119.5069 120.0758 120.416 122.3088 115.7281 121.9631 108.8746 108.8251 109.2939 108.1465 108.951 112.6795 108.921 108.8405 111.6299 108.8701 109.3304 109.2046 115.103 112.7022 112.479 92.1725 108.4654 120.3043 119.9616 95.5608 103.6711 104.9797 103.5727 107.9606 116.5312 108.9979 113.4667 106.0898 103.8751 111.7767 113.4877 109.7069 111.8464 106.2189 104.5759 109.6173 113.8092 109.2431 112.5861 106.9622 105.7626 113.4279 109.4448 112.7328 108.5856 106.8044 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 22 22 3 3 3 9 9 9 4 4 10 10 5 5 7 7 12 12 13 13 14 14 16 16 17 17 18 18 21 21 21 5 5 5 20 20 20 24 24 24 5 5 5 20 20 20 23 23 23 22 22 22 26 26 26 27 27 27 22 22 22 29 29 29 30 30 30 23 23 23 31 31 31 32 32 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 9 9 9 9 11 11 11 11 11 11 15 15 15 15 15 15 20 20 20 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 22 22 22 22 22 22 9 9 9 9 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 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 28 28 28 28 28 28 28 28 5 6 5 6 7 8 7 8 9 22 9 22 9 10 9 10 7 19 7 19 20 23 24 20 23 24 5 19 5 19 11 15 11 15 9 15 9 15 9 15 9 11 9 11 9 11 5 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 28 31 32 28 31 32 28 31 32 25 33 34 25 33 34 25 33 34 24 33 34 24 33 34 24 33 -179.9415 -0.2609 -0.3607 179.3199 -179.9711 -0.1304 0.448 -179.7114 -0.225 -178.5866 -179.905 1.7334 0.0541 179.6314 -179.7872 -0.2099 0.7446 -179.3545 179.1301 -0.969 -149.8668 -41.5969 91.4408 31.8402 140.11 -86.8522 -0.6711 179.4342 179.753 -0.1417 -131.7951 97.385 48.1061 -82.7138 49.2513 -179.8215 168.1064 -60.9664 -71.8682 59.059 69.5005 -62.6283 -169.9178 57.9534 -50.8967 176.9745 -34.6889 -159.2308 93.8542 157.7111 42.2244 -76.9503 -87.1067 157.4066 38.2319 18.6688 -96.8178 144.0075 -132.923 108.8661 -11.2364 105.9815 -12.2294 -132.3319 6.2914 -111.9195 127.978 -37.2456 79.7681 -160.5095 77.5016 -165.4847 -45.7623 -164.529 -47.5153 72.2071 -29.4061 -153.4563 87.3926 90.2237 -33.8266 -152.9776 -152.1799 83.7698 -35.3813 42.8807 167.3657 -74.4969 -74.3905 50.0945 168.2319 166.9318 -68.5832 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 (5D, 7F) 1 1 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 1 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 6 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 6 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 7 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 5 No pseudopotential on this center. 23 6 No pseudopotential on this center. 24 6 No pseudopotential on this center. 25 6 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 6 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 1 No pseudopotential on this center. 31 1 No pseudopotential on this center. 32 1 No pseudopotential on this center. 33 1 No pseudopotential on this center. 34 1 No pseudopotential on this center. 34 34 34 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 0 168.94609999999994 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3PX 3PY 3PZ 22 B 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 23 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 24 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 25 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 26 H 1S 2S 3PX 3PY 3PZ 27 H 1S 2S 3PX 3PY 3PZ 28 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 29 H 1S 2S 3PX 3PY 3PZ 30 H 1S 2S 3PX 3PY 3PZ 31 H 1S 2S 3PX 3PY 3PZ 32 H 1S 2S 3PX 3PY 3PZ 33 H 1S 2S 3PX 3PY 3PZ 34 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 1 H 1S|2S|3PX|3PY|3PZ|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|5 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|6 H 1S|2S|3PX|3PY|3PZ|7 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|8 H 1S|2S|3PX|3PY|3PZ|9 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|10 H 1S|2S|3PX|3PY|3PZ|11 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|12 H 1S|2S|3PX|3PY|3PZ|13 H 1S|2S|3PX|3PY|3PZ|14 H 1S|2S|3PX|3PY|3PZ|15 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|16 H 1S|2S|3PX|3PY|3PZ|17 H 1S|2S|3PX|3PY|3PZ|18 H 1S|2S|3PX|3PY|3PZ|19 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|20 H 1S|2S|3PX|3PY|3PZ|21 H 1S|2S|3PX|3PY|3PZ|22 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|23 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|24 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|25 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|26 H 1S|2S|3PX|3PY|3PZ|27 H 1S|2S|3PX|3PY|3PZ|28 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|29 H 1S|2S|3PX|3PY|3PZ|30 H 1S|2S|3PX|3PY|3PZ|31 H 1S|2S|3PX|3PY|3PZ|32 H 1S|2S|3PX|3PY|3PZ|33 H 1S|2S|3PX|3PY|3PZ|34 H 1S|2S|3PX|3PY|3PZ 0.53326 0.33016 0.00627 0.00219 0.00353 1.99655 0.67812 0.72522 0.72228 0.61166 0.49065 0.26072 0.22028 0.37165 0.00370 0.00578 0.00612 0.01068 0.00878 1.99656 0.67723 0.73547 0.70908 0.61065 0.52289 0.22312 0.29906 0.39333 0.00333 0.00645 0.00583 0.01063 0.00961 1.99651 0.67699 0.72545 0.71844 0.61867 0.50487 0.25936 0.25924 0.36128 0.00564 0.00525 0.00484 0.00793 0.01139 1.99707 0.67690 0.74991 0.72247 0.58097 0.52018 0.17384 0.18386 0.29184 0.00460 0.00573 0.00633 0.00903 0.00662 0.53316 0.34125 0.00204 0.00627 0.00380 1.99653 0.67651 0.73608 0.71434 0.61895 0.47866 0.20581 0.26848 0.38395 0.00348 0.00658 0.00547 0.00964 0.00911 0.53296 0.32765 0.00502 0.00459 0.00248 1.99663 0.67613 0.65924 0.75106 0.63040 0.42232 0.13329 0.20894 0.33014 0.00689 0.01055 0.00740 0.01626 0.01414 0.53100 0.33731 0.00210 0.00631 0.00385 1.99635 0.65660 0.71034 0.64354 0.73466 0.56274 0.31619 0.19705 0.35181 0.01031 0.00365 0.00755 0.01303 0.00990 0.52721 0.30872 0.00212 0.00181 0.00691 0.52847 0.31911 0.00654 0.00161 0.00266 0.52748 0.33609 0.00306 0.00466 0.00317 1.99645 0.65785 0.73478 0.73289 0.61651 0.56403 0.34948 0.34888 0.16267 0.01345 0.00951 0.00944 0.00673 0.00511 0.52674 0.33588 0.00365 0.00412 0.00299 0.52885 0.32201 0.00637 0.00227 0.00217 0.52528 0.30772 0.00302 0.00656 0.00153 1.99727 0.75136 0.84225 0.85942 0.79598 0.87409 0.46832 0.48698 0.41515 0.01103 0.00790 0.00657 0.00958 0.00598 0.54552 0.42317 0.00393 0.00363 0.00347 0.43545 0.36966 0.00274 0.01284 0.00695 1.99668 0.52716 0.40023 0.50956 0.58456 0.33678 0.12792 0.12130 0.20075 0.01386 0.00725 0.01368 0.00617 0.01954 1.99705 0.64193 0.67822 0.68658 0.72292 0.61921 0.32399 0.30028 0.34850 0.00406 0.00627 0.00697 0.00577 0.00593 1.99703 0.64427 0.68702 0.68622 0.71091 0.59612 0.32500 0.29596 0.33425 0.00239 0.01009 0.00562 0.00693 0.00301 1.99683 0.64908 0.69602 0.69153 0.68845 0.57827 0.30090 0.29303 0.28111 0.00734 0.00528 0.01097 0.01009 0.00514 0.52378 0.36676 0.00570 0.00287 0.00360 0.52690 0.36521 0.00337 0.00371 0.00486 1.99681 0.64938 0.69690 0.69227 0.68463 0.57913 0.32717 0.28602 0.27543 0.00732 0.00659 0.00964 0.00667 0.00826 0.52668 0.36910 0.00504 0.00296 0.00415 0.52676 0.36790 0.00520 0.00263 0.00415 0.53066 0.36187 0.00627 0.00244 0.00239 0.53211 0.36070 0.00221 0.00479 0.00413 0.53225 0.36034 0.00343 0.00423 0.00351 0.53062 0.35520 0.00578 0.00292 0.00243 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 H C C C C H C H C H C H H H C H H H N H H B C C C H H C H H H H H H 0.124589 -0.112162 -0.203241 -0.155847 0.070658 0.113478 -0.113583 0.127310 0.136607 0.119430 -0.213721 0.153227 0.141614 0.125539 -0.207794 0.126622 0.138333 0.155902 -0.531862 0.020280 0.172373 0.134571 -0.347668 -0.304829 -0.214021 0.097286 0.095952 -0.226212 0.092070 0.093367 0.096367 0.096057 0.096244 0.103065 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 48 49 50 51 52 53 54 55 56 57 O O O O O V V V V V -0.359857 -0.356822 -0.327694 -0.312061 -0.299105 0.071122 0.072266 0.134853 0.166111 0.170959 1.125137 1.387643 1.350378 1.340223 1.288141 1.350025 1.354534 1.000603 0.936760 0.944753 5.449424869456D+02 0.8111 -3.6053 1.8439 4.1299 -74.9792 -94.1196 -87.6356 -19.1057 11.9162 -0.0805 10.5990 -8.5414 -2.0575 -19.1057 11.9162 -0.0805 -1062.4778 -402.6633 86.0715 -435.8532 -224.7204 89.2034 -390.9805 -123.5914 29.7441 7.7390 -10955.8339 -3441.8921 -821.4118 -2496.4918 593.1825 -2167.5427 356.2955 291.6275 359.6056 -2778.3224 -2089.7510 -696.6219 182.1883 121.7980 -673.1539 0 -548.7356693 3.418E-9 5.335E-5 7.8800677,-6.350358,-1.5297097,-14.2046013,8.8594264,-0.0598745 C01 [X(C12H20B1N1)] 0.3191017 -1.4184296 0.7254595 -0.000001186 0.000000959 0.000003456 -0.000000636 -0.000002030 0.000003145 -0.000000999 0.000002627 0.000003193 -0.000000357 0.000000816 0.000001585 -0.000002301 0.000000659 0.000003049 0.000000062 0.000000287 0.000001415 -0.000001328 0.000002634 0.000001774 -0.000000416 0.000000766 0.000003893 0.000001519 -0.000004549 0.000001292 0.000001653 -0.000000564 0.000001883 -0.000000744 0.000000771 -0.000002619 -0.000001834 -0.000000873 -0.000000739 0.000000888 0.000000492 -0.000002762 -0.000000692 0.000000116 -0.000000021 0.000000779 -0.000001638 0.000005174 0.000002715 -0.000000273 -0.000001241 0.000002111 -0.000000804 -0.000001388 0.000003309 0.000008741 -0.000008015 0.000132558 0.000238026 -0.000158696 0.000111462 -0.000306105 0.000161707 -0.000036304 -0.000043326 -0.000001059 -0.000204850 0.000111986 -0.000018843 -0.000006097 0.000001540 0.000006989 -0.000008039 -0.000001140 0.000005852 0.000001625 0.000001542 0.000001340 -0.000000430 -0.000001205 -0.000001045 -0.000000451 -0.000001165 -0.000000817 0.000003093 -0.000001738 -0.000002030 0.000004824 -0.000003560 -0.000000331 0.000002642 -0.000000821 -0.000000220 -0.000000547 -0.000000622 -0.000002437 -0.000001127 -0.000001170 -0.000001520 0.000000189 -0.000000555 -0.000001703 -0.000001093 0.000000175 -0.000000263 168.94609999999994 AuxInfo=1/0/N:11,15,2,4,25,28,3,7,23,24,5,9,22,19;21/E:(1,2)(5,6)(9,10);/CRV:3.3,4.3,7.3,8.3,11.3,12.3,13.4;/rA:34nHC3C3C3C3HC3HC3HCHHHCHHHNHH0B4CCCHHCHHHHHH/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s7;;s11;s11;s11;;s15;s15;s15;s9s11s15;;;s5s20;s22;s22;s23;s23;s23;s24s25;s24;s24;s25;s25;s28;s28;/rC:.6812,.7507,-1.669;1.633,.5422,-1.1894;2.662,1.4781,-1.2502;1.8253,-.6652,-.5219;3.9045,1.2486,-.647;2.4962,2.4098,-1.7854;3.0472,-.9246,.0903;1.028,-1.4004,-.4755;4.0618,.0281,.0281;3.2038,-1.8612,.6182;5.968,-1.4751,.3823;5.949,-1.6642,-.6927;7.0082,-1.4488,.7185;5.4627,-2.3042,.8971;5.3403,.1455,2.0839;4.7457,-.5765,2.6614;6.3668,.1424,2.4617;4.9163,1.1418,2.2219;5.3482,-.1811,.6557;6.3355,1.6348,-.6565;6.0235,1.0237,-.1527;5.0849,2.3291,-.6806;5.3934,3.1614,-2.0367;5.2262,3.4216,.5271;6.1258,4.4155,-1.5316;4.4305,3.4617,-2.4769;5.9347,2.6282,-2.8255;5.4269,4.7652,-.2102;6.0966,3.2149,1.1635;4.3577,3.4488,1.1956;7.1789,4.1723,-1.3312;6.12,5.2486,-2.2443;5.9796,5.5067,.378;4.4476,5.2068,-.4383; Gaussian 16 GINC-IRENE3747 ZOUBRITL Me_5cyclo-TS1 DZ ES64L-G16RevC.01 16-Apr-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RwB97XD GenECP FTS # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSymm Freq Opt=(MaxStep=6,CalcFC,TS,NoEigenTest,NoFreeze) Pop=(Regular,Orbitals=20) Guess=TCheck Geom=Check 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.94609999999994 AuxInfo=1/0/N:11,15,2,4,25,28,3,7,23,24,5,9,22,19;21/E:(1,2)(5,6)(9,10);/CRV:3.3,4.3,7.3,8.3,11.3,12.3,13.4;/rA:34nHC3C3C3C3HC3HC3HCHHHCHHHNHH0B4CCCHHCHHHHHH/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s7;;s11;s11;s11;;s15;s15;s15;s9s11s15;;;s5s20;s22;s22;s23;s23;s23;s24s25;s24;s24;s25;s25;s28;s28;/rC:.6812,.7507,-1.669;1.633,.5422,-1.1894;2.662,1.4781,-1.2502;1.8253,-.6652,-.5219;3.9045,1.2486,-.647;2.4962,2.4098,-1.7854;3.0472,-.9246,.0903;1.028,-1.4004,-.4755;4.0618,.0281,.0281;3.2038,-1.8612,.6182;5.968,-1.4751,.3823;5.949,-1.6642,-.6927;7.0082,-1.4488,.7185;5.4627,-2.3042,.8971;5.3403,.1455,2.0839;4.7457,-.5765,2.6614;6.3668,.1424,2.4617;4.9163,1.1418,2.2219;5.3482,-.1811,.6557;6.3355,1.6348,-.6565;6.0235,1.0237,-.1527;5.0849,2.3291,-.6806;5.3934,3.1614,-2.0367;5.2262,3.4216,.5271;6.1258,4.4155,-1.5316;4.4305,3.4617,-2.4769;5.9347,2.6282,-2.8255;5.4269,4.7652,-.2102;6.0966,3.2149,1.1635;4.3577,3.4488,1.1956;7.1789,4.1723,-1.3312;6.12,5.2486,-2.2443;5.9796,5.5067,.378;4.4476,5.2068,-.4383; NProcShared=64 Mem=60GB OldChk=Me_5cyclo-TS1_init_DZ.chk Chk=Me_5cyclo-TS1_DZ.chk # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSym 1/5=1,6=300,8=6,10=4,11=1,18=20,26=3,29=2002,38=1/1,3 2/9=110,12=2,15=1,40=1/2 3/5=7,11=2,14=-4,16=1,17=8,25=1,30=1,70=2201,71=2,72=13,74=-58,116=-2,140=1/1,2,3 4/5=101/1 5/5=2,7=300,38=6,53=13/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10 10/6=1,13=1,31=1/2 6/28=1,96=20/1 7/10=1,25=1,30=1/1,2,3,16 1/5=1,6=300,8=6,10=4,11=1,18=20,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=7,6=1,11=2,14=-2,16=1,17=8,25=1,30=1,70=2205,71=1,72=13,74=-58,82=7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=300,38=5,53=13/2 7/30=1/1,2,3,16 1/5=1,6=300,8=6,11=1,18=20,26=3/3(-5) 2/9=110,15=1/2 6/19=2,28=1,96=20/1 99/9=1/99 Me_5cyclo-TS1 DZ Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "Me_5cyclo-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 1 2 2 3 3 4 4 5 5 7 7 9 11 11 11 11 15 15 15 15 19 20 20 22 22 23 23 23 24 24 24 25 25 25 28 28 2 3 4 5 6 7 8 9 22 9 10 19 12 13 14 19 16 17 18 19 21 21 22 23 24 25 26 27 28 29 30 28 31 32 33 34 1.086 1.3922 1.393 1.4002 1.0872 1.3911 1.0856 1.4036 1.6006 1.3931 1.0864 1.4465 1.0917 1.0936 1.099 1.4606 1.0993 1.0939 1.0915 1.465 1.6004 0.8512 1.4306 1.6208 1.6347 1.5376 1.1005 1.0952 1.5457 1.0978 1.0963 1.5353 1.0993 1.0963 1.096 1.0982 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 1 1 3 2 2 5 2 2 7 3 3 9 4 4 9 5 5 7 12 12 12 13 13 14 16 16 16 17 17 18 9 9 11 21 5 5 5 20 20 23 22 22 22 25 25 26 22 22 22 28 28 29 23 23 23 28 28 31 24 24 24 25 25 33 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 9 9 9 11 11 11 11 11 11 15 15 15 15 15 15 19 19 19 20 22 22 22 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 3 4 4 5 6 6 7 8 8 9 22 22 9 10 10 7 19 19 13 14 19 14 19 19 17 18 19 18 19 19 11 15 15 22 20 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 28 31 32 31 32 32 25 33 34 33 34 34 119.9599 119.9324 120.1064 121.7918 119.0068 119.2006 119.588 120.411 120.0008 116.693 122.3256 120.9608 119.5069 120.0758 120.416 122.3088 115.7281 121.9631 108.8746 108.8251 109.2939 108.1465 108.951 112.6795 108.921 108.8405 111.6299 108.8701 109.3304 109.2046 115.103 112.7022 112.479 92.1725 108.4654 120.3043 119.9616 95.5608 103.6711 104.9797 103.5727 107.9606 116.5312 108.9979 113.4667 106.0898 103.8751 111.7767 113.4877 109.7069 111.8464 106.2189 104.5759 109.6173 113.8092 109.2431 112.5861 106.9622 105.7626 113.4279 109.4448 112.7328 108.5856 106.8044 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 22 22 3 3 3 9 9 9 4 4 10 10 5 5 7 7 12 12 13 13 14 14 16 16 17 17 18 18 21 21 21 5 5 5 20 20 20 24 24 24 5 5 5 20 20 20 23 23 23 22 22 22 26 26 26 27 27 27 22 22 22 29 29 29 30 30 30 23 23 23 31 31 31 32 32 32 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 9 9 9 9 11 11 11 11 11 11 15 15 15 15 15 15 20 20 20 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 22 22 22 22 22 22 9 9 9 9 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 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 28 28 28 28 28 28 28 28 28 5 6 5 6 7 8 7 8 9 22 9 22 9 10 9 10 7 19 7 19 20 23 24 20 23 24 5 19 5 19 11 15 11 15 9 15 9 15 9 15 9 11 9 11 9 11 5 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 28 31 32 28 31 32 28 31 32 25 33 34 25 33 34 25 33 34 24 33 34 24 33 34 24 33 34 -179.9415 -0.2609 -0.3607 179.3199 -179.9711 -0.1304 0.448 -179.7114 -0.225 -178.5866 -179.905 1.7334 0.0541 179.6314 -179.7872 -0.2099 0.7446 -179.3545 179.1301 -0.969 -149.8668 -41.5969 91.4408 31.8402 140.11 -86.8522 -0.6711 179.4342 179.753 -0.1417 -131.7951 97.385 48.1061 -82.7138 49.2513 -179.8215 168.1064 -60.9664 -71.8682 59.059 69.5005 -62.6283 -169.9178 57.9534 -50.8967 176.9745 -34.6889 -159.2308 93.8542 157.7111 42.2244 -76.9503 -87.1067 157.4066 38.2319 18.6688 -96.8178 144.0075 -132.923 108.8661 -11.2364 105.9815 -12.2294 -132.3319 6.2914 -111.9195 127.978 -37.2456 79.7681 -160.5095 77.5016 -165.4847 -45.7623 -164.529 -47.5153 72.2071 -29.4061 -153.4563 87.3926 90.2237 -33.8266 -152.9776 -152.1799 83.7698 -35.3813 42.8807 167.3657 -74.4969 -74.3905 50.0945 168.2319 166.9318 -68.5832 49.5542 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. saddle point Step number 2 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.00575 0.00087 0.00304 0.00381 0.00422 0.00443 0.00764 0.01234 0.01265 0.01463 0.01757 0.01799 0.02103 0.02268 0.02361 0.02418 0.02569 0.02773 0.02927 0.02991 0.03309 0.03597 0.03878 0.03970 0.04054 0.04250 0.04627 0.04985 0.05312 0.05595 0.05854 0.05928 0.06249 0.06285 0.06318 0.06330 0.06342 0.06578 0.07938 0.08434 0.08520 0.09400 0.11192 0.11855 0.12239 0.12461 0.12778 0.13118 0.13710 0.15642 0.16060 0.16851 0.17109 0.17608 0.17907 0.18591 0.18819 0.19328 0.19487 0.19938 0.20145 0.20949 0.21416 0.22081 0.23126 0.26021 0.26337 0.26996 0.27750 0.32599 0.32829 0.32912 0.32982 0.33085 0.33303 0.33714 0.33834 0.33859 0.34069 0.34262 0.34374 0.34581 0.35106 0.35139 0.36004 0.36276 0.36602 0.36666 0.36834 0.36970 0.37964 0.42531 0.46191 0.48352 0.49348 0.52599 1.064199586e-09 0.00000000e+00 Linear search 1 2 0.00007327 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 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 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 2.05224 2.63089 2.63226 2.64606 2.05444 2.62889 2.05140 2.65265 3.02398 2.63279 2.05298 2.73298 2.06301 2.06662 2.07692 2.75986 2.07754 2.06715 2.06259 2.76825 3.03574 1.60281 2.71469 3.06195 3.08822 2.90575 2.07973 2.06956 2.92104 2.07448 2.07174 2.90128 2.07729 2.07172 2.07113 2.07520 2.09374 2.09336 2.09607 2.12575 2.07698 2.08044 2.08723 2.10158 2.09438 2.03698 2.13364 2.11223 2.08620 2.09555 2.10142 2.13406 2.02066 2.12846 1.90004 1.89922 1.90771 1.88722 1.90151 1.96708 1.90084 1.89943 1.94854 1.89998 1.90823 1.90624 2.00904 1.96689 1.96275 1.60623 1.89158 2.10091 2.09579 1.66551 1.80806 1.83262 1.80770 1.88362 2.03403 1.90241 1.98073 1.85161 1.81299 1.95091 1.98036 1.91492 1.95226 1.85384 1.82514 1.91314 1.98634 1.90675 1.96500 1.86685 1.84598 1.97959 1.91019 1.96753 1.89522 1.86409 -3.14060 -0.00471 -0.00649 3.12941 -3.14113 -0.00233 0.00794 -3.13645 -0.00385 -3.11746 -3.13973 0.02984 0.00101 3.13522 -3.13780 -0.00359 0.01310 -3.13052 3.12708 -0.01654 -2.61265 -0.72641 1.60059 0.55811 2.44435 -1.51184 -0.01189 3.13185 3.13711 -0.00233 -2.30371 1.69681 0.83586 -1.44681 0.85880 -3.13973 2.93307 -1.06546 -1.25539 1.02927 1.21354 -1.09222 -2.96515 1.01227 -0.88785 3.08957 -0.60760 -2.78098 1.63669 2.75806 0.74267 -1.33695 -1.51780 2.74999 0.67037 0.32628 -1.68912 2.51445 -2.32531 1.89446 -0.20146 1.84612 -0.21729 -2.31321 0.10902 -1.95439 2.23288 -0.64992 1.39242 -2.80124 1.35208 -2.88877 -0.79924 -2.87190 -0.82957 1.25996 -0.51236 -2.67740 1.52626 1.57572 -0.58932 -2.66885 -2.65484 1.46331 -0.61622 0.74768 2.92026 -1.30102 -1.29906 0.87352 2.93543 2.91274 -1.19787 0.86404 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00002 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00022 -0.00003 0.00044 -0.00003 -0.00002 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00006 0.00005 0.00001 -0.00000 -0.00001 -0.00001 0.00003 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00003 -0.00005 0.00003 0.00005 -0.00004 -0.00005 0.00002 0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00004 -0.00003 0.00011 0.00005 -0.00002 0.00012 -0.00001 0.00000 -0.00000 0.00000 -0.00007 -0.00008 -0.00007 -0.00009 -0.00001 -0.00000 -0.00002 -0.00001 -0.00002 -0.00000 0.00002 0.00001 0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00007 0.00008 0.00009 -0.00001 -0.00000 0.00001 -0.00006 -0.00006 -0.00005 -0.00006 -0.00003 -0.00005 0.00002 0.00005 0.00003 0.00007 0.00010 0.00008 0.00004 0.00004 0.00004 0.00003 0.00003 0.00003 0.00003 0.00003 0.00003 -0.00005 -0.00005 -0.00005 -0.00007 -0.00007 -0.00007 -0.00006 -0.00006 -0.00006 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00022 -0.00003 0.00044 -0.00003 -0.00002 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00006 0.00005 0.00001 -0.00000 -0.00001 -0.00001 0.00003 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00003 -0.00005 0.00003 0.00005 -0.00004 -0.00005 0.00002 0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00004 -0.00003 0.00011 0.00005 -0.00002 0.00012 -0.00001 0.00000 -0.00000 0.00000 -0.00007 -0.00008 -0.00007 -0.00009 -0.00001 -0.00000 -0.00002 -0.00001 -0.00002 -0.00000 0.00002 0.00001 0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00007 0.00008 0.00009 -0.00001 -0.00000 0.00001 -0.00006 -0.00006 -0.00005 -0.00006 -0.00003 -0.00005 0.00002 0.00005 0.00003 0.00007 0.00010 0.00008 0.00004 0.00004 0.00004 0.00003 0.00003 0.00003 0.00003 0.00003 0.00003 -0.00005 -0.00005 -0.00005 -0.00007 -0.00007 -0.00007 -0.00006 -0.00006 -0.00006 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 2.05224 2.63089 2.63226 2.64607 2.05444 2.62889 2.05140 2.65266 3.02396 2.63280 2.05298 2.73297 2.06301 2.06662 2.07692 2.75986 2.07755 2.06715 2.06259 2.76825 3.03596 1.60278 2.71513 3.06193 3.08820 2.90575 2.07973 2.06955 2.92104 2.07448 2.07174 2.90128 2.07729 2.07172 2.07113 2.07520 2.09374 2.09336 2.09606 2.12576 2.07697 2.08044 2.08723 2.10158 2.09438 2.03698 2.13358 2.11228 2.08621 2.09554 2.10141 2.13404 2.02069 2.12845 1.90004 1.89922 1.90771 1.88722 1.90151 1.96709 1.90084 1.89943 1.94854 1.89998 1.90823 1.90623 2.00904 1.96690 1.96276 1.60620 1.89153 2.10094 2.09584 1.66548 1.80802 1.83264 1.80770 1.88361 2.03403 1.90241 1.98074 1.85161 1.81298 1.95091 1.98038 1.91490 1.95227 1.85385 1.82514 1.91314 1.98634 1.90675 1.96500 1.86685 1.84597 1.97958 1.91019 1.96753 1.89522 1.86410 -3.14061 -0.00471 -0.00650 3.12940 -3.14113 -0.00233 0.00794 -3.13645 -0.00384 -3.11745 -3.13973 0.02985 0.00102 3.13522 -3.13779 -0.00359 0.01311 -3.13052 3.12708 -0.01655 -2.61261 -0.72644 1.60070 0.55816 2.44433 -1.51171 -0.01190 3.13185 3.13710 -0.00233 -2.30378 1.69673 0.83578 -1.44690 0.85879 -3.13973 2.93305 -1.06546 -1.25540 1.02927 1.21356 -1.09221 -2.96513 1.01228 -0.88784 3.08957 -0.60761 -2.78099 1.63668 2.75814 0.74274 -1.33686 -1.51781 2.74999 0.67038 0.32622 -1.68918 2.51441 -2.32537 1.89443 -0.20150 1.84614 -0.21724 -2.31318 0.10909 -1.95429 2.23296 -0.64988 1.39245 -2.80120 1.35211 -2.88874 -0.79921 -2.87187 -0.82954 1.25999 -0.51241 -2.67745 1.52620 1.57565 -0.58938 -2.66892 -2.65490 1.46325 -0.61628 0.74769 2.92026 -1.30101 -1.29905 0.87352 2.93544 2.91275 -1.19787 0.86404 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000002 0.000285 0.000073 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.995112e-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 1 2 2 3 3 4 4 5 5 7 7 9 11 11 11 11 15 15 15 15 19 20 20 22 22 23 23 23 24 24 24 25 25 25 28 28 2 3 4 5 6 7 8 9 22 9 10 19 12 13 14 19 16 17 18 19 21 21 22 23 24 25 26 27 28 29 30 28 31 32 33 34 1.086 1.3922 1.3929 1.4002 1.0872 1.3911 1.0856 1.4037 1.6002 1.3932 1.0864 1.4462 1.0917 1.0936 1.0991 1.4605 1.0994 1.0939 1.0915 1.4649 1.6064 0.8482 1.4366 1.6203 1.6342 1.5377 1.1005 1.0952 1.5457 1.0978 1.0963 1.5353 1.0993 1.0963 1.096 1.0982 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 3 2 2 5 2 2 7 3 3 9 4 4 9 5 5 7 12 12 12 13 13 14 16 16 16 17 17 18 9 9 11 21 5 5 5 20 20 23 22 22 22 25 25 26 22 22 22 28 28 29 23 23 23 28 28 31 24 24 24 25 25 33 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 9 9 9 11 11 11 11 11 11 15 15 15 15 15 15 19 19 19 20 22 22 22 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 3 4 4 5 6 6 7 8 8 9 22 22 9 10 10 7 19 19 13 14 19 14 19 19 17 18 19 18 19 19 11 15 15 22 20 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 28 31 32 31 32 32 25 33 34 33 34 34 119.9623 119.9404 120.0959 121.7966 119.0021 119.2005 119.5894 120.4115 119.999 116.7101 122.2484 121.0217 119.5303 120.066 120.4023 122.2725 115.7755 121.9519 108.8642 108.8175 109.3039 108.1296 108.9484 112.7054 108.9102 108.8291 111.6432 108.8607 109.3334 109.2193 115.1093 112.6947 112.4574 92.0303 108.3797 120.373 120.0799 95.4268 103.5944 105.0012 103.5735 107.9235 116.5415 108.9999 113.4877 106.0896 103.8769 111.7791 113.4665 109.7167 111.8562 106.2175 104.5729 109.6149 113.809 109.2485 112.5861 106.9627 105.7667 113.4219 109.4458 112.7313 108.5881 106.8047 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 22 22 3 3 3 9 9 9 4 4 10 10 5 5 7 7 12 12 13 13 14 14 16 16 17 17 18 18 21 21 21 5 5 5 20 20 20 24 24 24 5 5 5 20 20 20 23 23 23 22 22 22 26 26 26 27 27 27 22 22 22 29 29 29 30 30 30 23 23 23 31 31 31 32 32 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 9 9 9 9 11 11 11 11 11 11 15 15 15 15 15 15 20 20 20 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 22 22 22 22 22 22 9 9 9 9 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 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 28 28 28 28 28 28 28 28 5 6 5 6 7 8 7 8 9 22 9 22 9 10 9 10 7 19 7 19 20 23 24 20 23 24 5 19 5 19 11 15 11 15 9 15 9 15 9 15 9 11 9 11 9 11 5 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 28 31 32 28 31 32 28 31 32 25 33 34 25 33 34 25 33 34 24 33 34 24 33 34 24 33 -179.9433 -0.2698 -0.3717 179.3018 -179.9737 -0.1337 0.4546 -179.7054 -0.2206 -178.6174 -179.8935 1.7097 0.058 179.6349 -179.7826 -0.2057 0.7507 -179.3656 179.1686 -0.9478 -149.6938 -41.6202 91.707 31.9773 140.051 -86.6219 -0.6815 179.442 179.7431 -0.1335 -131.993 97.2199 47.8911 -82.896 49.2057 -179.8931 168.0526 -61.0461 -71.9284 58.9728 69.5308 -62.5798 -169.8905 57.9988 -50.8702 177.0191 -34.8128 -159.3381 93.7756 158.0253 42.5517 -76.6016 -86.9635 157.5629 38.4096 18.6945 -96.7792 144.0676 -133.2307 108.5446 -11.5427 105.7749 -12.4498 -132.5371 6.2466 -111.9781 127.9346 -37.2377 79.7795 -160.4993 77.4685 -165.5143 -45.7932 -164.548 -47.5308 72.1903 -29.3562 -153.4038 87.448 90.2821 -33.7655 -152.9137 -152.111 83.8415 -35.3067 42.8389 167.3184 -74.5432 -74.4304 50.0491 168.1875 166.8878 -68.6328 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 (5D, 7F) 1 1 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 1 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 6 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 6 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 7 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 5 No pseudopotential on this center. 23 6 No pseudopotential on this center. 24 6 No pseudopotential on this center. 25 6 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 6 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 1 No pseudopotential on this center. 31 1 No pseudopotential on this center. 32 1 No pseudopotential on this center. 33 1 No pseudopotential on this center. 34 1 No pseudopotential on this center. 34 34 34 1.00e+00 60 F 0.000000 1.086003 0.000000 2.151225 1.392211 0.000000 2.151627 1.392983 2.413341 0.000000 3.417915 2.439855 1.400220 2.828676 0.000000 2.461758 2.141977 1.087163 3.391476 2.151249 0.000000 3.391162 2.406108 2.778242 1.391147 2.449757 3.865269 0.000000 2.484386 2.156322 3.399426 1.085550 3.914225 4.288287 2.150327 0.000000 3.851099 2.765112 2.386732 2.405258 1.403617 3.378275 1.393149 3.390932 0.000000 4.291427 3.392778 3.864623 2.151827 3.429604 4.951668 1.086400 2.478381 2.157230 0.000000 6.091932 5.033027 4.724005 4.316846 3.568683 5.643088 2.986449 5.014439 2.453216 2.800977 0.000000 5.876548 4.872562 4.581378 4.246366 3.558902 5.450929 3.095170 4.932810 2.635246 3.048512 1.091682 0.000000 7.111187 6.041267 5.597556 5.386600 4.332792 6.443330 4.044603 6.098462 3.367332 3.828072 1.093580 1.777666 0.000000 6.227400 5.207926 5.173152 4.234506 4.175467 6.182089 2.896352 4.729467 2.856084 2.318851 1.098970 1.781505 1.775459 0.000000 6.013053 4.961395 4.479428 4.450001 3.276497 5.309115 3.221402 5.247482 2.423685 3.277158 2.432264 3.369731 2.681067 2.724823 0.000000 6.085519 5.076328 4.885103 4.320896 3.870888 5.809658 3.101030 4.933576 2.786995 2.864033 2.737894 3.725777 3.107257 2.571382 1.099302 0.000000 7.053954 5.991584 5.411862 5.493587 4.117041 6.177394 4.216803 6.285723 3.353827 4.173451 2.664473 3.659064 2.445804 3.041579 1.093861 1.784613 0.000000 5.764399 4.772529 4.153469 4.510934 3.043977 4.850110 3.508180 5.371980 2.604495 3.810862 3.367274 4.175546 3.653416 3.732118 1.091474 1.781778 1.777676 0.000000 5.296504 4.210696 3.688014 3.745897 2.413529 4.561324 2.483278 4.629273 1.446471 2.724399 1.460602 2.092565 2.089675 2.139840 1.465015 2.131201 2.098504 2.095127 0.000000 5.811872 4.857063 3.724531 5.064614 2.461499 4.076196 4.233352 6.116812 2.867066 4.863607 3.299365 3.321742 3.442627 4.323367 3.273862 4.292585 3.457081 3.246977 2.448387 0.000000 5.560006 4.536829 3.565256 4.540235 2.187441 4.126596 3.565563 5.562003 2.207307 4.107042 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1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|12 H 1S|2S|3PX|3PY|3PZ|13 H 1S|2S|3PX|3PY|3PZ|14 H 1S|2S|3PX|3PY|3PZ|15 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|16 H 1S|2S|3PX|3PY|3PZ|17 H 1S|2S|3PX|3PY|3PZ|18 H 1S|2S|3PX|3PY|3PZ|19 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|20 H 1S|2S|3PX|3PY|3PZ|21 H 1S|2S|3PX|3PY|3PZ|22 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|23 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|24 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|25 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|26 H 1S|2S|3PX|3PY|3PZ|27 H 1S|2S|3PX|3PY|3PZ|28 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|29 H 1S|2S|3PX|3PY|3PZ|30 H 1S|2S|3PX|3PY|3PZ|31 H 1S|2S|3PX|3PY|3PZ|32 H 1S|2S|3PX|3PY|3PZ|33 H 1S|2S|3PX|3PY|3PZ|34 H 1S|2S|3PX|3PY|3PZ 0.53326 0.33016 0.00627 0.00219 0.00353 1.99655 0.67812 0.72522 0.72228 0.61166 0.49065 0.26072 0.22028 0.37165 0.00370 0.00578 0.00612 0.01068 0.00878 1.99656 0.67723 0.73547 0.70908 0.61065 0.52289 0.22312 0.29906 0.39333 0.00333 0.00645 0.00583 0.01063 0.00961 1.99651 0.67699 0.72545 0.71844 0.61867 0.50487 0.25936 0.25924 0.36128 0.00564 0.00525 0.00484 0.00793 0.01139 1.99707 0.67690 0.74991 0.72247 0.58097 0.52018 0.17384 0.18386 0.29184 0.00460 0.00573 0.00633 0.00903 0.00662 0.53316 0.34125 0.00204 0.00627 0.00380 1.99653 0.67651 0.73608 0.71434 0.61895 0.47866 0.20581 0.26848 0.38395 0.00348 0.00658 0.00547 0.00964 0.00911 0.53296 0.32765 0.00502 0.00459 0.00248 1.99663 0.67613 0.65924 0.75106 0.63040 0.42232 0.13329 0.20894 0.33014 0.00689 0.01055 0.00740 0.01626 0.01414 0.53100 0.33731 0.00210 0.00631 0.00385 1.99635 0.65660 0.71034 0.64354 0.73466 0.56274 0.31619 0.19705 0.35181 0.01031 0.00365 0.00755 0.01303 0.00990 0.52721 0.30872 0.00212 0.00181 0.00691 0.52847 0.31911 0.00654 0.00161 0.00266 0.52748 0.33609 0.00306 0.00466 0.00317 1.99645 0.65785 0.73478 0.73289 0.61651 0.56403 0.34948 0.34888 0.16267 0.01345 0.00951 0.00944 0.00673 0.00511 0.52674 0.33588 0.00365 0.00412 0.00299 0.52885 0.32201 0.00637 0.00227 0.00217 0.52528 0.30772 0.00302 0.00656 0.00153 1.99727 0.75136 0.84225 0.85942 0.79598 0.87409 0.46832 0.48698 0.41515 0.01103 0.00790 0.00657 0.00958 0.00598 0.54552 0.42317 0.00393 0.00363 0.00347 0.43545 0.36966 0.00274 0.01284 0.00695 1.99668 0.52716 0.40023 0.50956 0.58456 0.33678 0.12792 0.12130 0.20075 0.01386 0.00725 0.01368 0.00617 0.01954 1.99705 0.64193 0.67822 0.68658 0.72292 0.61921 0.32399 0.30028 0.34850 0.00406 0.00627 0.00697 0.00577 0.00593 1.99703 0.64427 0.68702 0.68622 0.71091 0.59612 0.32500 0.29596 0.33425 0.00239 0.01009 0.00562 0.00693 0.00301 1.99683 0.64908 0.69602 0.69153 0.68845 0.57827 0.30090 0.29303 0.28111 0.00734 0.00528 0.01097 0.01009 0.00514 0.52378 0.36676 0.00570 0.00287 0.00360 0.52690 0.36521 0.00337 0.00371 0.00486 1.99681 0.64938 0.69690 0.69227 0.68463 0.57913 0.32717 0.28602 0.27543 0.00732 0.00659 0.00964 0.00667 0.00826 0.52668 0.36910 0.00504 0.00296 0.00415 0.52676 0.36790 0.00520 0.00263 0.00415 0.53066 0.36187 0.00627 0.00244 0.00239 0.53211 0.36070 0.00221 0.00479 0.00413 0.53225 0.36034 0.00343 0.00423 0.00351 0.53062 0.35520 0.00578 0.00292 0.00243 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 H C C C C H C H C H C H H H C H H H N H H B C C C H H C H H H H H H 0.124589 -0.112162 -0.203240 -0.155847 0.070658 0.113478 -0.113583 0.127310 0.136607 0.119430 -0.213721 0.153227 0.141614 0.125539 -0.207794 0.126622 0.138333 0.155902 -0.531862 0.020280 0.172373 0.134571 -0.347668 -0.304829 -0.214021 0.097286 0.095952 -0.226212 0.092070 0.093367 0.096367 0.096057 0.096244 0.103065 -0.00000 0.8111 -3.6053 1.8439 4.1299 -74.9792 -94.1196 -87.6356 -19.1057 11.9162 -0.0805 10.5990 -8.5414 -2.0575 -19.1057 11.9162 -0.0805 -1062.4778 -402.6633 86.0715 -435.8531 -224.7204 89.2034 -390.9805 -123.5914 29.7441 7.7390 -10955.8336 -3441.8920 -821.4118 -2496.4917 593.1824 -2167.5426 356.2955 291.6275 359.6056 -2778.3223 -2089.7510 -696.6219 182.1882 121.7980 -673.1538 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111111111111111 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=2018226430. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 99 vectors produced by pass 0 Test12= 1.27D-14 1.00D-09 XBig12= 6.10D-02 7.35D-02. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.27D-14 1.00D-09 XBig12= 6.77D-03 1.86D-02. 99 vectors produced by pass 2 Test12= 1.27D-14 1.00D-09 XBig12= 1.09D-04 1.67D-03. 99 vectors produced by pass 3 Test12= 1.27D-14 1.00D-09 XBig12= 7.01D-07 9.98D-05. 99 vectors produced by pass 4 Test12= 1.27D-14 1.00D-09 XBig12= 4.14D-09 8.27D-06. 99 vectors produced by pass 5 Test12= 1.27D-14 1.00D-09 XBig12= 1.94D-11 5.90D-07. 84 vectors produced by pass 6 Test12= 1.27D-14 1.00D-09 XBig12= 8.19D-14 2.41D-08. 8 vectors produced by pass 7 Test12= 1.27D-14 1.00D-09 XBig12= 2.98D-16 1.34D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 686 with 105 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 170.493 9.996 171.669 16.860 -25.801 133.611 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 1 6 6 6 6 1 6 1 6 1 6 1 1 1 6 1 1 1 7 1 1 5 6 6 6 1 1 6 1 1 1 1 1 1 -0.000001162 0.000000957 0.000003466 -0.000000583 -0.000002025 0.000003160 -0.000001124 0.000002589 0.000003166 -0.000000368 0.000000851 0.000001563 -0.000002285 0.000000690 0.000003032 0.000000073 0.000000287 0.000001421 -0.000001449 0.000002594 0.000001756 -0.000000395 0.000000773 0.000003897 0.000001620 -0.000004551 0.000001331 0.000001663 -0.000000572 0.000001893 -0.000000754 0.000000797 -0.000002619 -0.000001834 -0.000000876 -0.000000741 0.000000887 0.000000490 -0.000002763 -0.000000694 0.000000113 -0.000000019 0.000000777 -0.000001657 0.000005145 0.000002711 -0.000000276 -0.000001232 0.000002115 -0.000000804 -0.000001383 0.000003302 0.000008760 -0.000008012 0.000132595 0.000238014 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2.84798 2.86665 2.88485 2.90901 2.93152 2.94226 2.95033 2.96338 2.97605 3.00059 3.00884 3.01891 3.03315 3.04920 3.08694 3.12045 3.15624 3.18478 3.28410 3.31063 3.31924 3.34437 3.34547 3.39638 3.42520 3.42633 3.44163 3.45198 3.50182 3.51365 3.55688 3.57841 3.58755 3.60541 3.60855 3.64262 3.65892 3.97326 4.06939 48 49 50 51 52 53 54 55 56 57 O|O|O|O|O|V|V|V|V|V -0.36008 -0.35709 -0.32768 -0.31188 -0.29907 0.07119 0.07217 0.13428 0.16601 0.17090 0.02014 0.02733 -0.00938 -0.00407 0.00692 -0.00077 -0.00135 -0.00303 -0.03047 -0.02126 0.02421 0.03283 -0.01046 -0.00355 0.00947 -0.00581 -0.00879 -0.02317 -0.28660 -0.22249 0.00086 -0.00024 -0.00199 0.00125 -0.00141 0.00319 0.00277 -0.00075 0.00093 0.00132 -0.00129 -0.00155 0.00263 -0.00131 0.00170 -0.00398 -0.00342 0.00217 -0.00075 -0.00225 -0.00147 0.00093 0.00482 -0.00309 0.00368 -0.00823 -0.00688 0.00206 0.00229 0.00070 0.00461 0.00908 -0.00123 0.00012 0.00159 -0.00041 -0.00188 -0.00609 -0.02096 -0.00461 -0.01017 -0.01989 0.00239 -0.00060 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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 1 H 1S|2S|3PX|3PY|3PZ|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|5 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|6 H 1S|2S|3PX|3PY|3PZ|7 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|8 H 1S|2S|3PX|3PY|3PZ|9 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|10 H 1S|2S|3PX|3PY|3PZ|11 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|12 H 1S|2S|3PX|3PY|3PZ|13 H 1S|2S|3PX|3PY|3PZ|14 H 1S|2S|3PX|3PY|3PZ|15 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|16 H 1S|2S|3PX|3PY|3PZ|17 H 1S|2S|3PX|3PY|3PZ|18 H 1S|2S|3PX|3PY|3PZ|19 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|20 H 1S|2S|3PX|3PY|3PZ|21 H 1S|2S|3PX|3PY|3PZ|22 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|23 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|24 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|25 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|26 H 1S|2S|3PX|3PY|3PZ|27 H 1S|2S|3PX|3PY|3PZ|28 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|29 H 1S|2S|3PX|3PY|3PZ|30 H 1S|2S|3PX|3PY|3PZ|31 H 1S|2S|3PX|3PY|3PZ|32 H 1S|2S|3PX|3PY|3PZ|33 H 1S|2S|3PX|3PY|3PZ|34 H 1S|2S|3PX|3PY|3PZ 0.53325 0.33017 0.00627 0.00219 0.00353 1.99655 0.67810 0.72508 0.72245 0.61170 0.49063 0.26087 0.22007 0.37177 0.00369 0.00578 0.00612 0.01068 0.00878 1.99656 0.67723 0.73536 0.70920 0.61060 0.52282 0.22331 0.29902 0.39322 0.00333 0.00645 0.00584 0.01063 0.00961 1.99651 0.67701 0.72537 0.71857 0.61858 0.50484 0.25939 0.25913 0.36129 0.00564 0.00524 0.00484 0.00793 0.01140 1.99707 0.67682 0.74963 0.72282 0.58120 0.52017 0.17365 0.18373 0.29197 0.00460 0.00572 0.00633 0.00900 0.00663 0.53317 0.34127 0.00204 0.00627 0.00380 1.99653 0.67650 0.73593 0.71455 0.61890 0.47880 0.20581 0.26837 0.38402 0.00348 0.00657 0.00547 0.00964 0.00911 0.53296 0.32765 0.00501 0.00460 0.00247 1.99663 0.67617 0.65940 0.75106 0.63008 0.42230 0.13354 0.20875 0.32985 0.00690 0.01054 0.00742 0.01626 0.01415 0.53101 0.33736 0.00211 0.00631 0.00385 1.99635 0.65659 0.71033 0.64356 0.73460 0.56260 0.31630 0.19700 0.35181 0.01028 0.00365 0.00760 0.01305 0.00990 0.52724 0.30900 0.00212 0.00182 0.00690 0.52850 0.31933 0.00654 0.00161 0.00266 0.52751 0.33652 0.00306 0.00465 0.00318 1.99645 0.65785 0.73464 0.73269 0.61678 0.56387 0.34939 0.34861 0.16303 0.01344 0.00954 0.00946 0.00674 0.00511 0.52676 0.33630 0.00365 0.00411 0.00300 0.52887 0.32226 0.00637 0.00227 0.00217 0.52531 0.30806 0.00302 0.00656 0.00153 1.99727 0.75132 0.84245 0.85925 0.79603 0.87382 0.46847 0.48648 0.41517 0.01103 0.00788 0.00655 0.00960 0.00596 0.54534 0.42272 0.00391 0.00361 0.00347 0.43669 0.37062 0.00270 0.01271 0.00691 1.99669 0.52754 0.39771 0.50898 0.58525 0.33837 0.12821 0.12137 0.20021 0.01387 0.00726 0.01370 0.00618 0.01948 1.99705 0.64191 0.67817 0.68679 0.72305 0.61917 0.32394 0.30052 0.34824 0.00408 0.00621 0.00698 0.00576 0.00595 1.99703 0.64426 0.68715 0.68618 0.71111 0.59607 0.32530 0.29573 0.33419 0.00240 0.01006 0.00563 0.00691 0.00303 1.99683 0.64905 0.69605 0.69156 0.68843 0.57838 0.30083 0.29321 0.28098 0.00736 0.00526 0.01096 0.01006 0.00518 0.52371 0.36646 0.00570 0.00288 0.00359 0.52685 0.36487 0.00335 0.00371 0.00487 1.99681 0.64935 0.69698 0.69224 0.68461 0.57922 0.32739 0.28599 0.27530 0.00734 0.00658 0.00962 0.00661 0.00833 0.52662 0.36867 0.00504 0.00296 0.00415 0.52672 0.36757 0.00520 0.00263 0.00415 0.53065 0.36173 0.00626 0.00245 0.00239 0.53210 0.36051 0.00221 0.00480 0.00413 0.53223 0.36014 0.00345 0.00421 0.00351 0.53061 0.35504 0.00577 0.00293 0.00243 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 H C C C C H C H C H C H H H C H H H N H H B C C C H H C H H H H H H 0.124579 -0.112258 -0.203171 -0.155749 0.070639 0.113446 -0.113669 0.127303 0.136949 0.119373 -0.213627 0.152921 0.141366 0.125074 -0.207593 0.126188 0.138063 0.155531 -0.531268 0.020945 0.170364 0.135188 -0.347810 -0.305052 -0.214124 0.097653 0.096344 -0.226359 0.092554 0.093737 0.096523 0.096255 0.096455 0.103231 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 48 49 50 51 52 53 54 55 56 57 O O O O O V V V V V -0.360083 -0.357089 -0.327684 -0.311878 -0.299069 0.071195 0.072167 0.134277 0.166012 0.170899 1.128029 1.385413 1.349521 1.338772 1.293375 1.349986 1.354111 1.000264 0.937240 0.943105 5.449431156911D+02 0.8083 -3.5590 1.8212 4.0789 -75.0177 -93.9880 -87.6318 -18.8507 11.7927 -0.1030 10.5282 -8.4421 -2.0860 -18.8507 11.7927 -0.1030 -1062.7424 -402.0264 85.9505 -435.1493 -223.2599 88.4939 -390.9284 -123.4599 29.6332 7.5756 -10956.9043 -3440.3204 -821.6224 -2488.2465 588.4268 -2164.6561 355.6321 290.3384 359.1456 -2774.4835 -2089.2728 -696.5020 181.0518 120.9501 -672.5691 0 -548.7356697 5.323E-9 3.129E-6 7.827422,-6.2765244,-1.5508976,-14.0150206,8.7675814,-0.0765637 C01 [X(C12H20B1N1)] 0.3179974 -1.4002369 0.7165306 -0.000001395 0.000000452 0.000003428 -0.000000976 0.000000347 0.000002801 -0.000000936 0.000000321 0.000001574 -0.000000481 0.000000307 0.000002571 0.000001107 -0.000001031 0.000000818 -0.000001266 0.000000144 0.000001749 0.000000079 -0.000000067 0.000001801 -0.000000581 0.000000426 0.000003260 -0.000001275 -0.000000396 0.000000172 0.000000258 0.000000275 0.000001452 0.000000692 -0.000000973 -0.000001093 -0.000000981 0.000000185 -0.000000957 0.000000547 -0.000000153 -0.000001863 0.000000388 0.000000247 -0.000000801 0.000000655 0.000001943 0.000001049 0.000002548 -0.000000362 -0.000000305 0.000002246 -0.000000168 -0.000001386 0.000002668 -0.000000411 -0.000001285 0.000000805 0.000002419 -0.000000774 0.000015750 0.000002361 -0.000008382 -0.000003916 -0.000013467 0.000008507 -0.000012750 0.000009599 -0.000002644 -0.000001738 0.000000040 -0.000000196 -0.000000023 -0.000001391 0.000000455 -0.000000585 -0.000000699 -0.000001831 -0.000001537 -0.000000030 -0.000000243 -0.000002050 -0.000000589 -0.000001087 0.000000234 0.000000177 -0.000000394 0.000002094 0.000000884 -0.000001809 0.000001081 0.000000362 0.000000756 -0.000000576 -0.000000264 -0.000002283 -0.000001324 -0.000000187 -0.000001435 0.000000999 -0.000000126 -0.000001398 0.000000241 -0.000000173 -0.000000221 168.94609999999994 AuxInfo=1/0/N:11,15,2,4,25,28,3,7,23,24,5,9,22,19;21/E:(1,2)(5,6)(9,10);/CRV:3.3,4.3,7.3,8.3,11.3,12.3,13.4;/rA:34nHC3C3C3C3HC3HC3HCHHHCHHHNHH0B4CCCHHCHHHHHH/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s7;;s11;s11;s11;;s15;s15;s15;s9s11s15;;;s5s20;s22;s22;s23;s23;s23;s24s25;s24;s24;s25;s25;s28;s28;/rC:.681,.7474,-1.6709;1.6328,.5397,-1.191;2.6607,1.4768,-1.2507;1.8263,-.6678,-.5242;3.9033,1.2484,-.6469;2.4942,2.4085,-1.7856;3.0483,-.9261,.0885;1.03,-1.4042,-.4786;4.0621,.0277,.0277;3.2057,-1.8628,.6157;5.9668,-1.476,.3855;5.9472,-1.6681,-.6889;7.0073,-1.4492,.721;5.4618,-2.3038,.903;5.3398,.1482,2.0832;4.7451,-.5726,2.6623;6.3663,.1458,2.4613;4.916,1.1448,2.2197;5.348,-.181,.6558;6.3373,1.6346,-.6608;6.0265,1.0266,-.1578;5.0811,2.3311,-.6811;5.3894,3.1638,-2.0364;5.2268,3.4213,.5276;6.1262,4.4154,-1.5313;4.4262,3.4673,-2.474;5.9272,2.63,-2.8271;5.4307,4.7654,-.2081;6.0969,3.2112,1.163;4.3588,3.4499,1.1967;7.179,4.1689,-1.3333;6.1213,5.2492,-2.243;5.987,5.5041,.3802;4.4526,5.2107,-.4338; Gaussian 16 GINC-IRENE3747 ZOUBRITL Me_5cyclo-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 0 168.94609999999994 AuxInfo=1/0/N:11,15,2,4,25,28,3,7,23,24,5,9,22,19;21/E:(1,2)(5,6)(9,10);/CRV:3.3,4.3,7.3,8.3,11.3,12.3,13.4;/rA:34nHC3C3C3C3HC3HC3HCHHHCHHHNHH0B4CCCHHCHHHHHH/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s7;;s11;s11;s11;;s15;s15;s15;s9s11s15;;;s5s20;s22;s22;s23;s23;s23;s24s25;s24;s24;s25;s25;s28;s28;/rC:.681,.7474,-1.6709;1.6328,.5397,-1.191;2.6607,1.4768,-1.2507;1.8263,-.6678,-.5242;3.9033,1.2484,-.6469;2.4942,2.4085,-1.7856;3.0483,-.9261,.0885;1.03,-1.4042,-.4786;4.0621,.0277,.0277;3.2057,-1.8628,.6157;5.9668,-1.476,.3855;5.9472,-1.6681,-.6889;7.0073,-1.4492,.721;5.4618,-2.3038,.903;5.3398,.1482,2.0832;4.7451,-.5726,2.6623;6.3663,.1458,2.4613;4.916,1.1448,2.2197;5.348,-.181,.6558;6.3373,1.6346,-.6608;6.0265,1.0266,-.1578;5.0811,2.3311,-.6811;5.3894,3.1638,-2.0364;5.2268,3.4213,.5276;6.1262,4.4154,-1.5313;4.4262,3.4673,-2.474;5.9272,2.63,-2.8271;5.4307,4.7654,-.2081;6.0969,3.2112,1.163;4.3588,3.4499,1.1967;7.179,4.1689,-1.3333;6.1213,5.2492,-2.243;5.987,5.5041,.3802;4.4526,5.2107,-.4338; Me_5cyclo-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 1 2 2 3 3 4 4 5 5 7 7 9 11 11 11 11 15 15 15 15 19 20 20 22 22 23 23 23 24 24 24 25 25 25 28 28 2 3 4 5 6 7 8 9 22 9 10 19 12 13 14 19 16 17 18 19 21 21 22 23 24 25 26 27 28 29 30 28 31 32 33 34 1.086 1.3922 1.3929 1.4002 1.0872 1.3911 1.0856 1.4037 1.6002 1.3932 1.0864 1.4462 1.0917 1.0936 1.0991 1.4605 1.0994 1.0939 1.0915 1.4649 1.6064 0.8482 1.4366 1.6203 1.6342 1.5377 1.1005 1.0952 1.5457 1.0978 1.0963 1.5353 1.0993 1.0963 1.096 1.0982 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 1 1 3 2 2 5 2 2 7 3 3 9 4 4 9 5 5 7 12 12 12 13 13 14 16 16 16 17 17 18 9 9 11 21 5 5 5 20 20 23 22 22 22 25 25 26 22 22 22 28 28 29 23 23 23 28 28 31 24 24 24 25 25 33 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 9 9 9 11 11 11 11 11 11 15 15 15 15 15 15 19 19 19 20 22 22 22 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 3 4 4 5 6 6 7 8 8 9 22 22 9 10 10 7 19 19 13 14 19 14 19 19 17 18 19 18 19 19 11 15 15 22 20 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 28 31 32 31 32 32 25 33 34 33 34 34 119.9623 119.9404 120.0959 121.7966 119.0021 119.2005 119.5894 120.4115 119.999 116.7101 122.2484 121.0217 119.5303 120.066 120.4023 122.2725 115.7755 121.9519 108.8642 108.8175 109.3039 108.1296 108.9484 112.7054 108.9102 108.8291 111.6432 108.8607 109.3334 109.2193 115.1093 112.6947 112.4574 92.0303 108.3797 120.373 120.0799 95.4268 103.5944 105.0012 103.5735 107.9235 116.5415 108.9999 113.4877 106.0896 103.8769 111.7791 113.4665 109.7167 111.8562 106.2175 104.5729 109.6149 113.809 109.2485 112.5861 106.9627 105.7667 113.4219 109.4458 112.7313 108.5881 106.8047 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 22 22 3 3 3 9 9 9 4 4 10 10 5 5 7 7 12 12 13 13 14 14 16 16 17 17 18 18 21 21 21 5 5 5 20 20 20 24 24 24 5 5 5 20 20 20 23 23 23 22 22 22 26 26 26 27 27 27 22 22 22 29 29 29 30 30 30 23 23 23 31 31 31 32 32 32 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 9 9 9 9 11 11 11 11 11 11 15 15 15 15 15 15 20 20 20 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 22 22 22 22 22 22 9 9 9 9 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 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 28 28 28 28 28 28 28 28 28 5 6 5 6 7 8 7 8 9 22 9 22 9 10 9 10 7 19 7 19 20 23 24 20 23 24 5 19 5 19 11 15 11 15 9 15 9 15 9 15 9 11 9 11 9 11 5 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 28 31 32 28 31 32 28 31 32 25 33 34 25 33 34 25 33 34 24 33 34 24 33 34 24 33 34 -179.9433 -0.2698 -0.3717 179.3018 -179.9737 -0.1337 0.4546 -179.7054 -0.2206 -178.6174 -179.8935 1.7097 0.058 179.6349 -179.7826 -0.2057 0.7507 -179.3656 179.1686 -0.9478 -149.6938 -41.6202 91.707 31.9773 140.051 -86.6219 -0.6815 179.442 179.7431 -0.1335 -131.993 97.2199 47.8911 -82.896 49.2057 -179.8931 168.0526 -61.0461 -71.9284 58.9728 69.5308 -62.5798 -169.8905 57.9988 -50.8702 177.0191 -34.8128 -159.3381 93.7756 158.0253 42.5517 -76.6016 -86.9635 157.5629 38.4096 18.6945 -96.7792 144.0676 -133.2307 108.5446 -11.5427 105.7749 -12.4498 -132.5371 6.2466 -111.9781 127.9346 -37.2377 79.7795 -160.4993 77.4685 -165.5143 -45.7932 -164.548 -47.5308 72.1903 -29.3562 -153.4038 87.448 90.2821 -33.7655 -152.9137 -152.111 83.8415 -35.3067 42.8389 167.3184 -74.5432 -74.4304 50.0491 168.1875 166.8878 -68.6328 49.5057 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.00552 0.00090 0.00304 0.00381 0.00421 0.00443 0.00739 0.01232 0.01265 0.01457 0.01752 0.01798 0.02092 0.02268 0.02339 0.02397 0.02568 0.02773 0.02922 0.02977 0.03240 0.03576 0.03877 0.03969 0.04051 0.04236 0.04625 0.04954 0.05309 0.05579 0.05831 0.05875 0.06249 0.06283 0.06319 0.06326 0.06339 0.06568 0.07898 0.08433 0.08521 0.09401 0.11191 0.11853 0.12185 0.12446 0.12775 0.13109 0.13704 0.15613 0.15989 0.16760 0.17080 0.17574 0.17862 0.18599 0.18823 0.19317 0.19490 0.19931 0.20155 0.20933 0.21472 0.22089 0.23145 0.26016 0.26316 0.26995 0.27756 0.32575 0.32805 0.32914 0.32986 0.33096 0.33312 0.33694 0.33839 0.33866 0.34077 0.34270 0.34366 0.34571 0.35081 0.35132 0.35958 0.36272 0.36598 0.36660 0.36837 0.36971 0.37964 0.42512 0.46102 0.48326 0.49282 0.52575 R21 R23 R22 A34 A38 1 0.79468 0.26914 -0.24969 -0.17915 -0.13482 D24 D21 D63 D62 D26 Angle between quadratic step and forces= 65.63 degrees. 1 2 0.00007906 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 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 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 2.05224 2.63089 2.63226 2.64606 2.05444 2.62889 2.05140 2.65265 3.02398 2.63279 2.05298 2.73298 2.06301 2.06662 2.07692 2.75986 2.07754 2.06715 2.06259 2.76825 3.03574 1.60281 2.71469 3.06195 3.08822 2.90575 2.07973 2.06956 2.92104 2.07448 2.07174 2.90128 2.07729 2.07172 2.07113 2.07520 2.09374 2.09336 2.09607 2.12575 2.07698 2.08044 2.08723 2.10158 2.09438 2.03698 2.13364 2.11223 2.08620 2.09555 2.10142 2.13406 2.02066 2.12846 1.90004 1.89922 1.90771 1.88722 1.90151 1.96708 1.90084 1.89943 1.94854 1.89998 1.90823 1.90624 2.00904 1.96689 1.96275 1.60623 1.89158 2.10091 2.09579 1.66551 1.80806 1.83262 1.80770 1.88362 2.03403 1.90241 1.98073 1.85161 1.81299 1.95091 1.98036 1.91492 1.95226 1.85384 1.82514 1.91314 1.98634 1.90675 1.96500 1.86685 1.84598 1.97959 1.91019 1.96753 1.89522 1.86409 -3.14060 -0.00471 -0.00649 3.12941 -3.14113 -0.00233 0.00794 -3.13645 -0.00385 -3.11746 -3.13973 0.02984 0.00101 3.13522 -3.13780 -0.00359 0.01310 -3.13052 3.12708 -0.01654 -2.61265 -0.72641 1.60059 0.55811 2.44435 -1.51184 -0.01189 3.13185 3.13711 -0.00233 -2.30371 1.69681 0.83586 -1.44681 0.85880 -3.13973 2.93307 -1.06546 -1.25539 1.02927 1.21354 -1.09222 -2.96515 1.01227 -0.88785 3.08957 -0.60760 -2.78098 1.63669 2.75806 0.74267 -1.33695 -1.51780 2.74999 0.67037 0.32628 -1.68912 2.51445 -2.32531 1.89446 -0.20146 1.84612 -0.21729 -2.31321 0.10902 -1.95439 2.23288 -0.64992 1.39242 -2.80124 1.35208 -2.88877 -0.79924 -2.87190 -0.82957 1.25996 -0.51236 -2.67740 1.52626 1.57572 -0.58932 -2.66885 -2.65484 1.46331 -0.61622 0.74768 2.92026 -1.30102 -1.29906 0.87352 2.93543 2.91274 -1.19787 0.86404 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00002 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 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0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00021 -0.00003 0.00046 -0.00003 -0.00002 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00006 0.00006 0.00001 -0.00000 -0.00001 -0.00001 0.00003 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00003 -0.00006 0.00003 0.00005 -0.00003 -0.00005 0.00002 0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00002 -0.00000 0.00002 -0.00002 0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00004 -0.00003 0.00011 0.00005 -0.00002 0.00012 -0.00001 -0.00000 -0.00000 0.00000 -0.00007 -0.00009 -0.00008 -0.00009 -0.00001 -0.00000 -0.00002 -0.00001 -0.00002 -0.00000 0.00002 0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00006 0.00006 0.00007 -0.00002 -0.00002 -0.00001 -0.00008 -0.00008 -0.00006 -0.00004 -0.00001 -0.00003 0.00004 0.00008 0.00006 0.00009 0.00012 0.00010 0.00004 0.00004 0.00005 0.00004 0.00004 0.00004 0.00004 0.00004 0.00004 -0.00007 -0.00006 -0.00007 -0.00009 -0.00008 -0.00009 -0.00008 -0.00008 -0.00008 0.00002 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00002 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00021 -0.00003 0.00046 -0.00003 -0.00002 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00006 0.00006 0.00001 -0.00000 -0.00001 -0.00001 0.00003 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00003 -0.00006 0.00003 0.00005 -0.00003 -0.00005 0.00002 0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00002 -0.00000 0.00002 -0.00002 0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00004 -0.00003 0.00011 0.00005 -0.00002 0.00012 -0.00001 -0.00000 -0.00000 0.00000 -0.00007 -0.00009 -0.00008 -0.00009 -0.00001 -0.00000 -0.00002 -0.00001 -0.00002 -0.00000 0.00002 0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00006 0.00006 0.00007 -0.00002 -0.00002 -0.00001 -0.00008 -0.00008 -0.00006 -0.00004 -0.00001 -0.00003 0.00004 0.00008 0.00006 0.00009 0.00012 0.00010 0.00004 0.00004 0.00005 0.00004 0.00004 0.00004 0.00004 0.00004 0.00004 -0.00007 -0.00006 -0.00007 -0.00009 -0.00008 -0.00009 -0.00008 -0.00008 -0.00008 0.00002 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 2.05224 2.63089 2.63226 2.64607 2.05444 2.62889 2.05140 2.65266 3.02396 2.63280 2.05298 2.73297 2.06301 2.06662 2.07692 2.75986 2.07755 2.06715 2.06259 2.76825 3.03595 1.60278 2.71515 3.06193 3.08820 2.90575 2.07973 2.06955 2.92104 2.07448 2.07174 2.90128 2.07729 2.07172 2.07113 2.07520 2.09374 2.09336 2.09606 2.12576 2.07697 2.08044 2.08723 2.10158 2.09438 2.03698 2.13358 2.11228 2.08621 2.09554 2.10141 2.13404 2.02069 2.12845 1.90004 1.89922 1.90771 1.88722 1.90151 1.96709 1.90084 1.89943 1.94854 1.89998 1.90823 1.90623 2.00904 1.96690 1.96276 1.60621 1.89153 2.10094 2.09584 1.66548 1.80802 1.83264 1.80770 1.88361 2.03403 1.90241 1.98074 1.85161 1.81298 1.95091 1.98038 1.91490 1.95227 1.85385 1.82514 1.91314 1.98634 1.90675 1.96500 1.86685 1.84597 1.97958 1.91019 1.96753 1.89522 1.86410 -3.14061 -0.00471 -0.00650 3.12940 -3.14113 -0.00233 0.00794 -3.13645 -0.00384 -3.11745 -3.13973 0.02985 0.00102 3.13522 -3.13779 -0.00359 0.01311 -3.13052 3.12707 -0.01656 -2.61261 -0.72644 1.60070 0.55816 2.44433 -1.51171 -0.01190 3.13185 3.13710 -0.00233 -2.30379 1.69672 0.83578 -1.44690 0.85879 -3.13973 2.93305 -1.06546 -1.25540 1.02927 1.21356 -1.09222 -2.96514 1.01227 -0.88784 3.08956 -0.60760 -2.78098 1.63669 2.75812 0.74273 -1.33688 -1.51782 2.74997 0.67037 0.32620 -1.68919 2.51439 -2.32535 1.89445 -0.20148 1.84616 -0.21721 -2.31315 0.10911 -1.95427 2.23298 -0.64988 1.39246 -2.80120 1.35212 -2.88873 -0.79920 -2.87187 -0.82953 1.26000 -0.51243 -2.67746 1.52619 1.57563 -0.58940 -2.66894 -2.65492 1.46323 -0.61630 0.74770 2.92027 -1.30101 -1.29904 0.87353 2.93544 2.91275 -1.19786 0.86405 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000002 0.000299 0.000079 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.174610e-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 1 2 2 3 3 4 4 5 5 7 7 9 11 11 11 11 15 15 15 15 19 20 20 22 22 23 23 23 24 24 24 25 25 25 28 28 2 3 4 5 6 7 8 9 22 9 10 19 12 13 14 19 16 17 18 19 21 21 22 23 24 25 26 27 28 29 30 28 31 32 33 34 1.086 1.3922 1.3929 1.4002 1.0872 1.3911 1.0856 1.4037 1.6002 1.3932 1.0864 1.4462 1.0917 1.0936 1.0991 1.4605 1.0994 1.0939 1.0915 1.4649 1.6064 0.8482 1.4366 1.6203 1.6342 1.5377 1.1005 1.0952 1.5457 1.0978 1.0963 1.5353 1.0993 1.0963 1.096 1.0982 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 3 2 2 5 2 2 7 3 3 9 4 4 9 5 5 7 12 12 12 13 13 14 16 16 16 17 17 18 9 9 11 21 5 5 5 20 20 23 22 22 22 25 25 26 22 22 22 28 28 29 23 23 23 28 28 31 24 24 24 25 25 33 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 9 9 9 11 11 11 11 11 11 15 15 15 15 15 15 19 19 19 20 22 22 22 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 3 4 4 5 6 6 7 8 8 9 22 22 9 10 10 7 19 19 13 14 19 14 19 19 17 18 19 18 19 19 11 15 15 22 20 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 28 31 32 31 32 32 25 33 34 33 34 34 119.9623 119.9404 120.0959 121.7966 119.0021 119.2005 119.5894 120.4115 119.999 116.7101 122.2484 121.0217 119.5303 120.066 120.4023 122.2725 115.7755 121.9519 108.8642 108.8175 109.3039 108.1296 108.9484 112.7054 108.9102 108.8291 111.6432 108.8607 109.3334 109.2193 115.1093 112.6947 112.4574 92.0303 108.3797 120.373 120.0799 95.4268 103.5944 105.0012 103.5735 107.9235 116.5415 108.9999 113.4877 106.0896 103.8769 111.7791 113.4665 109.7167 111.8562 106.2175 104.5729 109.6149 113.809 109.2485 112.5861 106.9627 105.7667 113.4219 109.4458 112.7313 108.5881 106.8047 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 22 22 3 3 3 9 9 9 4 4 10 10 5 5 7 7 12 12 13 13 14 14 16 16 17 17 18 18 21 21 21 5 5 5 20 20 20 24 24 24 5 5 5 20 20 20 23 23 23 22 22 22 26 26 26 27 27 27 22 22 22 29 29 29 30 30 30 23 23 23 31 31 31 32 32 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 9 9 9 9 11 11 11 11 11 11 15 15 15 15 15 15 20 20 20 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 22 22 22 22 22 22 9 9 9 9 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 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 28 28 28 28 28 28 28 28 5 6 5 6 7 8 7 8 9 22 9 22 9 10 9 10 7 19 7 19 20 23 24 20 23 24 5 19 5 19 11 15 11 15 9 15 9 15 9 15 9 11 9 11 9 11 5 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 28 31 32 28 31 32 28 31 32 25 33 34 25 33 34 25 33 34 24 33 34 24 33 34 24 33 -179.9433 -0.2698 -0.3717 179.3018 -179.9737 -0.1337 0.4546 -179.7054 -0.2206 -178.6174 -179.8935 1.7097 0.058 179.6349 -179.7826 -0.2057 0.7507 -179.3656 179.1686 -0.9478 -149.6938 -41.6202 91.707 31.9773 140.051 -86.6219 -0.6815 179.442 179.7431 -0.1335 -131.993 97.2199 47.8911 -82.896 49.2057 -179.8931 168.0526 -61.0461 -71.9284 58.9728 69.5308 -62.5798 -169.8905 57.9988 -50.8702 177.0191 -34.8128 -159.3381 93.7756 158.0253 42.5517 -76.6016 -86.9635 157.5629 38.4096 18.6945 -96.7792 144.0676 -133.2307 108.5446 -11.5427 105.7749 -12.4498 -132.5371 6.2466 -111.9781 127.9346 -37.2377 79.7795 -160.4993 77.4685 -165.5143 -45.7932 -164.548 -47.5308 72.1903 -29.3562 -153.4038 87.448 90.2821 -33.7655 -152.9137 -152.111 83.8415 -35.3067 42.8389 167.3184 -74.5432 -74.4304 50.0491 168.1875 166.8878 -68.6328 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1.085998 0.000000 2.151242 1.392207 0.000000 2.151663 1.392934 2.413168 0.000000 3.417977 2.439922 1.400235 2.828535 0.000000 2.461712 2.141922 1.087162 3.391303 2.151262 0.000000 3.391185 2.406082 2.777997 1.391148 2.449478 3.865024 0.000000 2.484476 2.156286 3.399301 1.085556 3.914090 4.288174 2.150313 0.000000 3.851627 2.765645 2.387054 2.405603 1.403722 3.378543 1.393214 3.391192 0.000000 4.291360 3.392670 3.864370 2.151717 3.429353 4.951413 1.086390 2.478191 2.157135 0.000000 6.091976 5.033091 4.725082 4.315566 3.570220 5.644662 2.984644 5.012386 2.452976 2.797569 0.000000 5.876346 4.872384 4.583307 4.243675 3.561655 5.453861 3.091622 4.928744 2.634941 3.042309 1.091698 0.000000 7.111198 6.041299 5.598434 5.385524 4.334029 6.444677 4.043211 6.096708 3.366985 3.825545 1.093607 1.777587 0.000000 6.228230 5.208789 5.174662 4.234365 4.177217 6.183911 2.895937 4.728558 2.856767 2.316720 1.099059 1.781507 1.775364 0.000000 6.013092 4.961440 4.478595 4.450763 3.275316 5.307930 3.222456 5.248581 2.423282 3.279131 2.431738 3.369405 2.681086 2.724005 0.000000 6.085719 5.076566 4.884284 4.322258 3.869822 5.808371 3.102987 4.935441 2.787083 2.867578 2.737170 3.725002 3.107204 2.570146 1.099389 0.000000 7.054070 5.991708 5.411292 5.494220 4.116233 6.176518 4.217600 6.286611 3.353466 4.174960 2.664293 3.659214 2.446146 3.040823 1.093889 1.784585 0.000000 5.764508 4.772631 4.152102 4.512229 3.041965 4.848099 3.509772 5.373871 2.604151 3.813592 3.366985 4.175596 3.653587 3.731482 1.091477 1.781724 1.777597 0.000000 5.296818 4.211013 3.688438 3.745829 2.414041 4.561832 2.482991 4.629019 1.446232 2.723853 1.460455 2.092575 2.089535 2.140093 1.464896 2.131327 2.098459 2.095211 0.000000 5.813914 4.859261 3.726988 5.066453 2.464564 4.078469 4.235084 6.118435 2.869316 4.865051 3.302723 3.325812 3.445064 4.326972 3.276281 4.295345 3.459065 3.249207 2.451327 0.000000 5.562512 4.539689 3.567279 4.543820 2.190083 4.127537 3.569685 5.565622 2.211546 4.111407 2.561554 2.747679 2.804286 3.540495 2.503002 3.485975 2.784049 2.626671 1.606444 0.848170 0.000000 4.780034 3.919152 2.629179 4.428506 1.600221 2.813901 3.915793 5.514042 2.616568 4.773659 4.051688 4.091939 4.468485 4.912862 3.531742 4.441009 4.037585 3.138305 2.858224 1.436552 1.693933 0.000000 5.304874 4.659672 3.302899 5.446441 2.794312 3.002623 5.169407 6.503667 3.982162 6.088463 5.265657 5.047219 5.612619 6.208037 5.105647 6.037706 5.503871 4.734446 4.293955 2.264813 2.915990 1.620316 0.000000 5.713808 4.916711 3.678096 5.421316 2.802283 3.720715 4.882456 6.473865 3.622585 5.658178 4.954951 5.282171 5.189438 5.742198 3.625727 4.554190 3.970786 2.853507 3.606687 2.416186 2.616121 1.634216 2.582029 0.000000 6.566886 5.943671 4.552338 6.733657 3.969049 4.157400 6.373992 7.806833 5.093397 7.249460 6.197386 6.144117 6.343711 7.177297 5.647255 6.661352 5.850473 5.121649 5.149379 2.921443 3.657918 2.481791 1.537657 2.456855 0.000000 4.697814 4.244975 2.928398 5.259294 2.921485 2.308201 5.269346 6.264735 4.268683 6.280574 5.914893 5.645502 6.406406 6.766166 5.711276 6.542442 6.257260 5.259674 4.894430 3.209125 3.725922 2.221303 1.100544 3.106832 2.162746 0.000000 5.692439 5.048566 3.805917 5.744236 3.280011 3.594400 5.425308 6.765565 4.289593 6.280522 5.213612 4.800617 5.513242 6.202579 5.533112 6.464315 5.859298 5.357077 4.513124 2.419040 3.115455 2.326084 1.095161 3.517191 2.214966 1.754604 0.000000 6.390960 5.766015 4.424383 6.527769 3.859407 4.082508 6.177101 7.583095 4.937060 7.040089 6.292424 6.472086 6.478467 7.156002 5.155239 6.099479 5.416825 4.389532 5.021993 3.290686 3.786317 2.504335 2.430945 1.545747 1.535291 2.797931 3.415472 0.000000 6.590424 5.710210 4.543318 6.010932 3.455485 4.724222 5.250261 7.047694 3.945105 5.865511 4.752957 5.221040 4.769003 5.557444 3.286555 4.288627 3.339878 2.604078 3.510713 2.422701 2.553776 2.281887 3.277056 1.097770 2.951307 4.010540 4.035744 2.177012 0.000000 5.390117 4.647769 3.573059 5.131376 2.907428 3.668169 4.700522 6.119633 3.628522 5.467416 5.244823 5.680913 5.589522 5.865813 3.556593 4.298606 4.067758 2.582752 3.801945 3.264999 3.238564 2.302055 3.405443 1.096315 3.390855 3.671352 4.395802 2.202950 1.754777 0.000000 7.351575 6.629649 5.260218 7.259504 4.442003 5.025119 6.711410 8.342709 5.358869 7.481183 6.024031 6.000321 5.984424 7.060120 5.587570 6.661132 5.589734 5.185583 5.121681 2.753808 3.547483 2.864328 2.169698 2.798732 1.099256 3.061304 2.483334 2.162920 2.884345 3.856331 0.000000 7.084566 6.590378 5.214588 7.510852 4.844997 4.629827 7.281016 8.561690 6.054829 8.200876 7.222298 7.091893 7.378328 8.208511 6.734022 7.736267 6.945211 6.181828 6.203962 3.951632 4.710410 3.469458 2.219753 3.437680 1.096305 2.470237 2.690551 2.202703 3.969283 4.263293 1.764492 0.000000 7.415323 6.787693 5.472048 7.498105 4.848470 5.145213 7.075834 8.545947 5.815498 7.877953 6.980067 7.251527 7.036006 7.842890 5.657173 6.608782 5.760719 4.851180 5.727525 4.022319 4.509859 3.466216 3.416742 2.222020 2.204252 3.838125 4.307053 1.095996 2.425314 2.745374 2.477798 2.639042 0.000000 5.973026 5.508464 4.221448 6.439187 4.005888 3.676306 6.317038 7.448036 5.218155 7.258883 6.904778 7.043923 7.225997 7.698882 5.722871 6.566466 6.139839 4.877260 5.573141 4.048703 4.478851 2.957724 2.763239 2.173819 2.153580 2.683748 3.816022 1.098151 3.041678 2.401639 3.054079 2.461530 1.761553 0.000000 0.9594865 0.5014926 0.3849296 1 -548.735669697 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111111111111111 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=2018226430. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.27D-14 1.00D-09 XBig12= 7.08D+01 3.47D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.27D-14 1.00D-09 XBig12= 4.94D+00 4.00D-01. 102 vectors produced by pass 2 Test12= 1.27D-14 1.00D-09 XBig12= 6.64D-02 3.87D-02. 102 vectors produced by pass 3 Test12= 1.27D-14 1.00D-09 XBig12= 4.60D-04 2.38D-03. 102 vectors produced by pass 4 Test12= 1.27D-14 1.00D-09 XBig12= 2.34D-06 1.41D-04. 102 vectors produced by pass 5 Test12= 1.27D-14 1.00D-09 XBig12= 9.23D-09 1.21D-05. 82 vectors produced by pass 6 Test12= 1.27D-14 1.00D-09 XBig12= 3.97D-11 5.17D-07. 8 vectors produced by pass 7 Test12= 1.27D-14 1.00D-09 XBig12= 1.53D-13 3.04D-08. 3 vectors produced by pass 8 Test12= 1.27D-14 1.00D-09 XBig12= 5.80D-16 1.94D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 705 with 105 vectors. Isotropic polarizability for W= 0.000000 164.72 Bohr**3. 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-0.00221 -0.00156 0.00284 0.00099 0.00093 0.00016 0.00027 0.00007 -0.00028 -0.00003 -0.00116 -0.00257 0.00401 1 H 1S 2S 3PX 3PY 3PZ 2 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 3 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 4 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 5 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 6 H 1S 2S 3PX 3PY 3PZ 7 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 8 H 1S 2S 3PX 3PY 3PZ 9 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 10 H 1S 2S 3PX 3PY 3PZ 11 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 12 H 1S 2S 3PX 3PY 3PZ 13 H 1S 2S 3PX 3PY 3PZ 14 H 1S 2S 3PX 3PY 3PZ 15 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 16 H 1S 2S 3PX 3PY 3PZ 17 H 1S 2S 3PX 3PY 3PZ 18 H 1S 2S 3PX 3PY 3PZ 19 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 20 H 1S 2S 3PX 3PY 3PZ 21 H 1S 2S 3PX 3PY 3PZ 22 B 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 23 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 24 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 25 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 26 H 1S 2S 3PX 3PY 3PZ 27 H 1S 2S 3PX 3PY 3PZ 28 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 29 H 1S 2S 3PX 3PY 3PZ 30 H 1S 2S 3PX 3PY 3PZ 31 H 1S 2S 3PX 3PY 3PZ 32 H 1S 2S 3PX 3PY 3PZ 33 H 1S 2S 3PX 3PY 3PZ 34 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 1 H 1S|2S|3PX|3PY|3PZ|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|5 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|6 H 1S|2S|3PX|3PY|3PZ|7 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|8 H 1S|2S|3PX|3PY|3PZ|9 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|10 H 1S|2S|3PX|3PY|3PZ|11 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|12 H 1S|2S|3PX|3PY|3PZ|13 H 1S|2S|3PX|3PY|3PZ|14 H 1S|2S|3PX|3PY|3PZ|15 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|16 H 1S|2S|3PX|3PY|3PZ|17 H 1S|2S|3PX|3PY|3PZ|18 H 1S|2S|3PX|3PY|3PZ|19 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|20 H 1S|2S|3PX|3PY|3PZ|21 H 1S|2S|3PX|3PY|3PZ|22 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|23 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|24 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|25 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|26 H 1S|2S|3PX|3PY|3PZ|27 H 1S|2S|3PX|3PY|3PZ|28 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|29 H 1S|2S|3PX|3PY|3PZ|30 H 1S|2S|3PX|3PY|3PZ|31 H 1S|2S|3PX|3PY|3PZ|32 H 1S|2S|3PX|3PY|3PZ|33 H 1S|2S|3PX|3PY|3PZ|34 H 1S|2S|3PX|3PY|3PZ 0.53325 0.33017 0.00627 0.00219 0.00353 1.99655 0.67810 0.72508 0.72245 0.61170 0.49063 0.26087 0.22007 0.37177 0.00369 0.00578 0.00612 0.01068 0.00878 1.99656 0.67723 0.73536 0.70920 0.61060 0.52282 0.22331 0.29902 0.39322 0.00333 0.00645 0.00584 0.01063 0.00961 1.99651 0.67701 0.72537 0.71857 0.61858 0.50484 0.25939 0.25913 0.36129 0.00564 0.00524 0.00484 0.00793 0.01140 1.99707 0.67682 0.74963 0.72282 0.58120 0.52017 0.17365 0.18373 0.29197 0.00460 0.00572 0.00633 0.00900 0.00663 0.53317 0.34127 0.00204 0.00627 0.00380 1.99653 0.67650 0.73593 0.71455 0.61890 0.47880 0.20581 0.26837 0.38402 0.00348 0.00657 0.00547 0.00964 0.00911 0.53296 0.32765 0.00501 0.00460 0.00247 1.99663 0.67617 0.65940 0.75106 0.63008 0.42230 0.13354 0.20875 0.32985 0.00690 0.01054 0.00742 0.01626 0.01415 0.53101 0.33736 0.00211 0.00631 0.00385 1.99635 0.65659 0.71033 0.64356 0.73460 0.56260 0.31630 0.19700 0.35182 0.01028 0.00365 0.00760 0.01305 0.00990 0.52724 0.30900 0.00212 0.00182 0.00690 0.52850 0.31933 0.00654 0.00161 0.00266 0.52751 0.33652 0.00306 0.00465 0.00318 1.99645 0.65785 0.73464 0.73269 0.61678 0.56387 0.34939 0.34861 0.16303 0.01344 0.00954 0.00946 0.00674 0.00511 0.52676 0.33630 0.00365 0.00411 0.00300 0.52887 0.32226 0.00637 0.00227 0.00217 0.52531 0.30806 0.00302 0.00656 0.00153 1.99727 0.75132 0.84245 0.85925 0.79603 0.87382 0.46847 0.48648 0.41517 0.01103 0.00788 0.00655 0.00960 0.00596 0.54534 0.42272 0.00391 0.00361 0.00347 0.43669 0.37062 0.00270 0.01271 0.00691 1.99669 0.52754 0.39771 0.50898 0.58525 0.33837 0.12821 0.12137 0.20021 0.01387 0.00726 0.01370 0.00618 0.01948 1.99705 0.64191 0.67817 0.68679 0.72305 0.61917 0.32394 0.30052 0.34824 0.00408 0.00621 0.00698 0.00576 0.00595 1.99703 0.64426 0.68715 0.68618 0.71111 0.59607 0.32530 0.29573 0.33419 0.00240 0.01006 0.00563 0.00691 0.00303 1.99683 0.64905 0.69605 0.69156 0.68843 0.57838 0.30083 0.29321 0.28098 0.00736 0.00526 0.01096 0.01006 0.00518 0.52371 0.36646 0.00570 0.00288 0.00359 0.52685 0.36487 0.00335 0.00371 0.00487 1.99681 0.64935 0.69698 0.69224 0.68461 0.57922 0.32739 0.28599 0.27530 0.00734 0.00658 0.00962 0.00661 0.00833 0.52662 0.36867 0.00504 0.00296 0.00415 0.52672 0.36757 0.00520 0.00263 0.00415 0.53065 0.36173 0.00626 0.00245 0.00239 0.53210 0.36051 0.00221 0.00480 0.00413 0.53223 0.36014 0.00345 0.00421 0.00351 0.53061 0.35504 0.00577 0.00293 0.00243 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 H C C C C H C H C H C H H H C H H H N H H B C C C H H C H H H H H H 0.124579 -0.112258 -0.203171 -0.155749 0.070639 0.113446 -0.113669 0.127303 0.136949 0.119373 -0.213627 0.152921 0.141366 0.125074 -0.207593 0.126188 0.138063 0.155531 -0.531268 0.020945 0.170364 0.135188 -0.347811 -0.305052 -0.214124 0.097653 0.096344 -0.226359 0.092554 0.093737 0.096523 0.096255 0.096455 0.103231 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 3 4 5 7 9 11 15 19 22 23 24 25 28 C C C C C C C C N B C C C C 0.012322 -0.089725 -0.028446 0.070639 0.005704 0.136949 0.205733 0.212189 -0.360904 0.156133 -0.153814 -0.118761 -0.021346 -0.026673 0.00000 174.053 19.352 186.426 19.179 -28.768 133.672 170.483 9.972 171.639 16.913 -25.726 133.584 -302.7364 -0.0004 0.0004 0.0006 2.8411 8.5409 10.1657 51.6867 71.6265 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -302.7351 51.6807 71.6147 78.9450 108.2676 135.7307 204.2706 214.7731 248.6002 261.4048 265.7665 287.4750 326.2249 362.0770 368.9962 470.1930 507.8964 519.0905 567.3394 575.8934 585.4595 604.5424 668.3335 722.3634 772.8460 776.7533 788.6432 804.3673 842.1537 860.4173 901.4094 907.0632 921.9596 950.9064 964.1401 974.5222 976.6786 991.4942 1013.7882 1044.8261 1046.9379 1075.8323 1077.8677 1097.1537 1105.6214 1125.1536 1160.3531 1166.9399 1194.8526 1196.5928 1215.0650 1226.4761 1233.9296 1248.8690 1265.8975 1301.1268 1310.5535 1315.4546 1340.2472 1347.3920 1352.1960 1362.0468 1459.0199 1474.1136 1483.1221 1483.9814 1496.4925 1499.9417 1507.8278 1509.5077 1517.3100 1522.8681 1531.7829 1537.8805 1575.5588 1654.8993 1687.7549 2858.4511 3029.8603 3036.6240 3037.9916 3038.7852 3045.7593 3051.8246 3093.2026 3095.1344 3106.3067 3110.2434 3122.2877 3123.7106 3172.4020 3176.1185 3197.9909 3208.7466 3217.9266 3231.9846 1.3978 2.7471 2.6790 3.2768 2.6322 3.2361 2.1148 2.1465 1.1978 1.3395 2.7174 1.5617 2.7736 3.2385 2.8379 2.2316 2.8635 2.4573 3.4434 2.6328 3.2334 3.1654 2.2200 1.4083 1.6581 3.4324 1.8247 2.2821 1.7430 1.7766 1.4090 2.4277 1.5773 2.3592 1.9236 1.5225 1.3928 2.2438 1.2962 2.3453 1.8630 1.6914 1.5414 1.3948 1.1701 2.1271 1.2212 1.5678 1.3363 1.3583 1.5314 1.6301 2.4735 1.4906 2.9847 1.2412 1.5806 1.4915 3.9202 1.6252 2.7196 1.3861 1.1616 1.0915 1.0933 1.2034 1.2012 1.6458 1.0883 1.0630 1.0836 1.1075 1.2046 2.0351 1.0552 6.0925 6.1085 1.0162 1.0434 1.0691 1.0447 1.0626 1.0606 1.0672 1.0965 1.1003 1.1014 1.0986 1.0921 1.0941 1.1042 1.1030 1.0864 1.0880 1.0936 1.0987 0.0755 0.0043 0.0081 0.0120 0.0182 0.0351 0.0520 0.0583 0.0436 0.0539 0.1131 0.0760 0.1739 0.2501 0.2277 0.2907 0.4352 0.3901 0.6530 0.5145 0.6530 0.6816 0.5842 0.4330 0.5835 1.2201 0.6686 0.8700 0.7283 0.7749 0.6745 1.1769 0.7900 1.2569 1.0535 0.8519 0.7828 1.2996 0.7849 1.5085 1.2031 1.1534 1.0551 0.9892 0.8427 1.5866 0.9688 1.2579 1.1240 1.1459 1.3321 1.4447 2.2189 1.3698 2.8180 1.2381 1.5995 1.5207 4.1489 1.7384 2.9298 1.5151 1.4569 1.3975 1.4170 1.5614 1.5850 2.1816 1.4578 1.4270 1.4698 1.5133 1.6653 2.8358 1.5433 9.8308 10.2518 4.8922 5.6433 5.8083 5.6810 5.7811 5.7969 5.8563 6.1811 6.2102 6.2613 6.2617 6.2728 6.2902 6.5476 6.5557 6.5464 6.6003 6.6718 6.7622 1080.5677 0.7293 2.0349 2.4502 0.2529 2.0452 74.1798 5.9995 0.9758 0.2183 11.3244 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GINC-IRENE3747 ZOUBRITL Me_5cyclo-TS1 ES64L-G16RevC.01 16-Apr-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RwB97XD GenECP FTS # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSymm Freq Opt=(MaxStep=6,ReadFC,TS,NoEigenTest) Pop=(Regular,Orbitals=20,CHelpG) Guess=TCheck Geom=Check 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.94609999999994 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NProcShared=64 Mem=60GB OldChk=Me_5cyclo-TS1_DZ.chk Chk=Me_5cyclo-TS1.chk # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSym 1/5=1,6=300,8=6,10=3,11=1,18=20,26=3,29=2,38=1/1,3 2/9=110,12=2,15=1,40=1/2 3/5=7,11=2,14=-4,16=1,17=8,25=1,30=1,70=2201,71=1,72=13,74=-58,116=-2/1,2,3 4/5=101/1 5/5=2,7=300,38=6,53=13/2 6/15=8,20=3,28=1,96=20/1,2 7/30=1/1,2,3,16 1/5=1,6=300,8=6,11=1,18=20,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=7,6=1,11=2,14=-2,16=1,17=8,25=1,30=1,70=2205,71=1,72=13,74=-58,82=7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=300,38=5,53=13/2 7/30=1/1,2,3,16 1/5=1,6=300,8=6,11=1,18=20,26=3/3(-5) 2/9=110,15=1/2 6/15=8,19=2,20=3,28=1,96=20/1,2 99/9=1/99 Me_5cyclo-TS1 Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "Me_5cyclo-TS1.chk" Charge = 0 Multiplicity = 1 Berny optimization. Berny optimization. saddle point Step number 4 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.00791 0.00099 0.00302 0.00401 0.00434 0.00473 0.00737 0.01233 0.01275 0.01458 0.01752 0.01798 0.02095 0.02268 0.02339 0.02397 0.02568 0.02773 0.02922 0.02977 0.03240 0.03581 0.03877 0.03969 0.04051 0.04236 0.04625 0.04954 0.05309 0.05578 0.05823 0.05871 0.06249 0.06283 0.06319 0.06326 0.06339 0.06569 0.07896 0.08434 0.08520 0.09401 0.11191 0.11853 0.12184 0.12446 0.12775 0.13109 0.13703 0.15608 0.15989 0.16744 0.17080 0.17574 0.17859 0.18599 0.18823 0.19308 0.19466 0.19925 0.20153 0.20929 0.21397 0.22089 0.23115 0.26013 0.26318 0.26995 0.27758 0.32571 0.32805 0.32914 0.32986 0.33096 0.33312 0.33689 0.33838 0.33866 0.34075 0.34267 0.34366 0.34571 0.35081 0.35132 0.35952 0.36271 0.36598 0.36660 0.36837 0.36971 0.37957 0.42510 0.46099 0.48325 0.49279 0.52536 3.555422423e-10 0.00000000e+00 Linear search 1 2 0.00007485 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 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 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 2.04995 2.62701 2.62892 2.64339 2.05198 2.62487 2.04899 2.64788 3.02478 2.62878 2.05043 2.73203 2.06118 2.06438 2.07424 2.75942 2.07516 2.06494 2.06037 2.76817 2.97624 1.62820 2.69217 3.05854 3.08713 2.90431 2.07764 2.06780 2.91926 2.07253 2.06985 2.89879 2.07538 2.06936 2.06883 2.07321 2.09363 2.09290 2.09663 2.12492 2.07644 2.08181 2.08682 2.10167 2.09469 2.03722 2.13667 2.10898 2.08636 2.09396 2.10284 2.13432 2.01977 2.12909 1.90007 1.90004 1.90849 1.88897 1.90106 1.96422 1.90210 1.90064 1.94603 1.90023 1.90755 1.90676 2.00880 1.96759 1.96370 1.61693 1.89230 2.09846 2.08827 1.67889 1.81179 1.83064 1.80953 1.88752 2.02921 1.90232 1.97941 1.85254 1.81485 1.95087 1.97956 1.91440 1.95151 1.85406 1.82489 1.91366 1.98490 1.90732 1.96496 1.86754 1.84596 1.97804 1.91037 1.96757 1.89591 1.86482 -3.14142 -0.00493 -0.00741 3.12908 -3.14144 -0.00222 0.00773 -3.13623 -0.00268 -3.11734 -3.13915 0.02936 0.00202 3.13655 -3.13721 -0.00268 0.01276 -3.12851 3.12788 -0.01339 -2.62656 -0.72401 1.58627 0.54304 2.44559 -1.52731 -0.01263 3.12862 3.13607 -0.00587 -2.29719 1.70150 0.84473 -1.43977 0.86726 -3.12956 2.94176 -1.05506 -1.24662 1.03975 1.21345 -1.09351 -2.96572 1.01050 -0.88821 3.08801 -0.59295 -2.77021 1.64502 2.74324 0.72541 -1.35519 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2.75942 2.07516 2.06493 2.06037 2.76817 2.97602 1.62828 2.69207 3.05854 3.08714 2.90431 2.07764 2.06780 2.91926 2.07253 2.06985 2.89879 2.07538 2.06936 2.06883 2.07321 2.09363 2.09289 2.09664 2.12492 2.07644 2.08181 2.08682 2.10167 2.09469 2.03721 2.13670 2.10895 2.08636 2.09396 2.10284 2.13433 2.01976 2.12909 1.90007 1.90004 1.90849 1.88898 1.90106 1.96421 1.90210 1.90065 1.94602 1.90023 1.90755 1.90676 2.00879 1.96759 1.96370 1.61694 1.89228 2.09846 2.08827 1.67890 1.81181 1.83064 1.80952 1.88752 2.02921 1.90232 1.97941 1.85255 1.81486 1.95088 1.97956 1.91440 1.95150 1.85406 1.82489 1.91366 1.98491 1.90732 1.96496 1.86754 1.84597 1.97804 1.91036 1.96758 1.89591 1.86482 -3.14142 -0.00493 -0.00741 3.12908 -3.14144 -0.00222 0.00773 -3.13623 -0.00267 -3.11735 -3.13915 0.02936 0.00203 3.13655 -3.13721 -0.00268 0.01276 -3.12852 3.12789 -0.01338 -2.62652 -0.72396 1.58631 0.54307 2.44563 -1.52729 -0.01263 3.12862 3.13606 -0.00587 -2.29716 1.70153 0.84475 -1.43974 0.86728 -3.12954 2.94178 -1.05504 -1.24659 1.03977 1.21347 -1.09348 -2.96570 1.01053 -0.88819 3.08804 -0.59303 -2.77029 1.64494 2.74331 0.72549 -1.35512 -1.52335 2.74202 0.66140 0.32840 -1.68941 2.51316 -2.31429 1.90502 -0.19058 1.85790 -0.20597 -2.30157 0.10580 -1.95807 2.22952 -0.65035 1.39277 -2.80059 1.35695 -2.88312 -0.79329 -2.86674 -0.82362 1.26621 -0.50914 -2.67325 1.53036 1.57967 -0.58444 -2.66401 -2.65141 1.46766 -0.61191 0.74485 2.91551 -1.30439 -1.30263 0.86803 2.93132 2.90794 -1.20458 0.85870 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000002 0.000000 0.000292 0.000075 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.157261e-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 1 2 2 3 3 4 4 5 5 7 7 9 11 11 11 11 15 15 15 15 19 20 20 22 22 23 23 23 24 24 24 25 25 25 28 28 2 3 4 5 6 7 8 9 22 9 10 19 12 13 14 19 16 17 18 19 21 21 22 23 24 25 26 27 28 29 30 28 31 32 33 34 1.0848 1.3902 1.3912 1.3988 1.0859 1.389 1.0843 1.4012 1.6006 1.3911 1.085 1.4457 1.0907 1.0924 1.0976 1.4602 1.0981 1.0927 1.0903 1.4648 1.575 0.8616 1.4246 1.6185 1.6336 1.5369 1.0994 1.0942 1.5448 1.0967 1.0953 1.534 1.0982 1.0951 1.0948 1.0971 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 3 2 2 5 2 2 7 3 3 9 4 4 9 5 5 7 12 12 12 13 13 14 16 16 16 17 17 18 9 9 11 21 5 5 5 20 20 23 22 22 22 25 25 26 22 22 22 28 28 29 23 23 23 28 28 31 24 24 24 25 25 33 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 9 9 9 11 11 11 11 11 11 15 15 15 15 15 15 19 19 19 20 22 22 22 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 3 4 4 5 6 6 7 8 8 9 22 22 9 10 10 7 19 19 13 14 19 14 19 19 17 18 19 18 19 19 11 15 15 22 20 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 28 31 32 31 32 32 25 33 34 33 34 34 119.9562 119.9141 120.1282 121.7492 118.9711 119.2791 119.5659 120.4169 120.0171 116.7238 122.4223 120.8356 119.5397 119.9752 120.4838 122.2878 115.7246 121.9877 108.8658 108.8644 109.3484 108.2302 108.923 112.5417 108.9824 108.8987 111.4991 108.8751 109.2946 109.2494 115.0956 112.7344 112.5116 92.6431 108.4206 120.2329 119.6489 96.1932 103.808 104.8881 103.6783 108.1467 116.265 108.995 113.4116 106.143 103.9835 111.7768 113.4205 109.6868 111.8134 106.2297 104.5586 109.6448 113.7266 109.2815 112.584 107.002 105.7659 113.3332 109.4561 112.7337 108.6277 106.8463 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 22 22 3 3 3 9 9 9 4 4 10 10 5 5 7 7 12 12 13 13 14 14 16 16 17 17 18 18 21 21 21 5 5 5 20 20 20 24 24 24 5 5 5 20 20 20 23 23 23 22 22 22 26 26 26 27 27 27 22 22 22 29 29 29 30 30 30 23 23 23 31 31 31 32 32 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 9 9 9 9 11 11 11 11 11 11 15 15 15 15 15 15 20 20 20 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 22 22 22 22 22 22 9 9 9 9 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 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 28 28 28 28 28 28 28 28 5 6 5 6 7 8 7 8 9 22 9 22 9 10 9 10 7 19 7 19 20 23 24 20 23 24 5 19 5 19 11 15 11 15 9 15 9 15 9 15 9 11 9 11 9 11 5 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 28 31 32 28 31 32 28 31 32 25 33 34 25 33 34 25 33 34 24 33 34 24 33 34 24 33 -179.9902 -0.2824 -0.4244 179.2833 -179.9913 -0.127 0.4428 -179.6929 -0.1534 -178.6107 -179.8602 1.6825 0.1158 179.711 -179.7491 -0.1538 0.7308 -179.2505 179.2143 -0.7671 -150.491 -41.4826 90.8867 31.1138 140.1222 -87.5085 -0.7235 179.2567 179.6834 -0.3364 -131.6192 97.4887 48.3994 -82.4927 49.6904 -179.3105 168.5502 -60.4507 -71.426 59.5731 69.5256 -62.6534 -169.9235 57.8975 -50.8907 176.9302 -33.9736 -158.7213 94.2529 157.176 41.5632 -77.6467 -87.2852 157.102 37.8921 18.8115 -96.8013 143.9888 -132.5952 109.154 -10.9147 106.4534 -11.7974 -131.8661 6.0667 -112.1841 127.7472 -37.2592 79.803 -160.4589 77.751 -165.1869 -45.4487 -164.249 -47.1869 72.5512 -29.1748 -153.1687 87.6805 90.5052 -33.4887 -152.6395 -151.918 84.0881 -35.0627 42.6766 167.0458 -74.7366 -74.6355 49.7337 167.9513 166.6128 -69.0181 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 (5D, 7F) 1 1 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 1 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 6 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 6 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 7 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 5 No pseudopotential on this center. 23 6 No pseudopotential on this center. 24 6 No pseudopotential on this center. 25 6 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 6 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 1 No pseudopotential on this center. 31 1 No pseudopotential on this center. 32 1 No pseudopotential on this center. 33 1 No pseudopotential on this center. 34 1 No pseudopotential on this center. 34 34 34 1.00e+00 60 F 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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 1 H 1S|2S|3S|4S|5PX|5PY|5PZ|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|5 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|6 H 1S|2S|3S|4S|5PX|5PY|5PZ|7 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|8 H 1S|2S|3S|4S|5PX|5PY|5PZ|9 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|12 H 1S|2S|3S|4S|5PX|5PY|5PZ|13 H 1S|2S|3S|4S|5PX|5PY|5PZ|14 H 1S|2S|3S|4S|5PX|5PY|5PZ|15 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|16 H 1S|2S|3S|4S|5PX|5PY|5PZ|17 H 1S|2S|3S|4S|5PX|5PY|5PZ|18 H 1S|2S|3S|4S|5PX|5PY|5PZ|19 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|20 H 1S|2S|3S|4S|5PX|5PY|5PZ|21 H 1S|2S|3S|4S|5PX|5PY|5PZ|22 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|23 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|24 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|25 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|26 H 1S|2S|3S|4S|5PX|5PY|5PZ|27 H 1S|2S|3S|4S|5PX|5PY|5PZ|28 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|29 H 1S|2S|3S|4S|5PX|5PY|5PZ|30 H 1S|2S|3S|4S|5PX|5PY|5PZ|31 H 1S|2S|3S|4S|5PX|5PY|5PZ|32 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 0.27259 0.49557 0.03121 -0.04043 0.01222 0.00486 0.00733 1.10441 0.88469 0.22590 0.22631 0.18611 0.75455 0.51320 0.51520 0.45680 0.45568 0.25083 0.19136 0.32578 0.45790 0.08097 0.00060 0.02209 0.00599 0.00948 0.01020 0.01832 0.01485 1.10443 0.88469 0.23057 0.21997 0.18589 0.75485 0.52027 0.50559 0.45567 0.45836 0.19921 0.27383 0.33502 -0.09811 0.01932 0.08145 0.00571 0.00542 0.01069 0.00914 0.01825 0.01611 1.10440 0.88472 0.22620 0.22394 0.18899 0.75367 0.51455 0.51167 0.46267 0.45080 0.23831 0.24131 0.30906 0.17090 0.03135 0.02507 0.02171 0.00929 0.00879 0.00802 0.01316 0.01954 1.10450 0.88461 0.23213 0.22285 0.17519 0.75777 0.53271 0.51778 0.43377 0.45895 0.27689 0.21949 0.27215 -0.33498 -0.11453 -0.06463 -0.10924 0.00785 0.00981 0.01066 0.01543 0.01266 0.27338 0.49109 0.05379 -0.03262 0.00454 0.01221 0.00785 1.10438 0.88468 0.23112 0.22194 0.18869 0.75285 0.52094 0.50712 0.46167 0.44699 0.17611 0.24740 0.33399 -0.00565 -0.10199 0.03176 0.11246 0.00558 0.01094 0.00880 0.01637 0.01539 0.27252 0.49413 0.02757 -0.04528 0.00996 0.00912 0.00551 1.10447 0.88469 0.20040 0.23617 0.19222 0.75232 0.47917 0.52997 0.47216 0.40812 0.08209 0.24384 0.29890 -0.03154 0.29453 -0.09787 -0.12196 0.01135 0.01724 0.01241 0.02748 0.02474 0.27229 0.49202 0.05167 -0.02809 0.00478 0.01233 0.00798 1.10436 0.88490 0.21772 0.19269 0.22653 0.73701 0.51655 0.47247 0.53213 0.50006 0.30990 0.18158 0.34664 0.08202 0.00452 -0.03676 0.00912 0.01420 0.00535 0.01072 0.01827 0.01441 0.27221 0.47727 0.02604 -0.00849 0.00446 0.00387 0.01310 0.27255 0.48034 0.04401 0.00699 0.01221 0.00344 0.00565 0.27233 0.47848 0.06194 0.01032 0.00621 0.00875 0.00642 1.10438 0.88484 0.22659 0.22594 0.18307 0.73964 0.53256 0.53174 0.45457 0.49176 0.34891 0.34461 0.14765 0.10911 0.05437 -0.00175 -0.02680 0.01886 0.01389 0.01372 0.00923 0.00715 0.27189 0.47807 0.05078 -0.00064 0.00724 0.00813 0.00557 0.27272 0.47996 0.04255 -0.00847 0.01204 0.00489 0.00433 0.27219 0.47155 0.02848 0.01106 0.00623 0.01254 0.00324 1.09539 0.89599 0.26533 0.27312 0.24769 0.84155 0.60928 0.61957 0.57980 0.75024 0.41565 0.47342 0.40020 -0.40065 0.00343 -0.04666 -0.08968 0.00939 0.00673 0.00554 0.00815 0.00501 0.26250 0.55588 0.09789 -0.08933 0.00671 0.00746 0.00657 0.20977 0.41449 0.17482 0.00312 0.00602 0.02351 0.01263 1.13240 0.85443 0.11981 0.15745 0.18853 0.62338 0.29757 0.37196 0.42612 0.21963 0.09933 0.04674 0.15092 0.29033 0.11269 0.13757 0.02720 0.02816 0.01752 0.02991 0.01543 0.03751 1.10432 0.88495 0.20703 0.20897 0.22218 0.72739 0.49422 0.50417 0.52160 0.50741 0.34015 0.29212 0.36155 -0.06142 0.00375 0.00487 -0.01010 0.00650 0.00928 0.01099 0.00907 0.00890 1.10433 0.88493 0.21048 0.20846 0.21768 0.72873 0.49700 0.50707 0.51440 0.49678 0.36460 0.28992 0.35849 -0.04830 0.02565 -0.07137 -0.04048 0.00428 0.01440 0.00916 0.01038 0.00523 1.10436 0.88502 0.21266 0.21061 0.20969 0.73407 0.50773 0.50662 0.50654 0.48748 0.29644 0.28480 0.26598 -0.01866 -0.02612 0.01743 0.01288 0.01164 0.00844 0.01659 0.01534 0.00809 0.27045 0.48519 0.08966 0.00188 0.01089 0.00563 0.00689 0.27198 0.48282 0.06236 -0.02990 0.00674 0.00726 0.00934 1.10437 0.88501 0.21374 0.21049 0.20806 0.73459 0.50802 0.50626 0.50562 0.48938 0.32801 0.27719 0.24852 0.16025 0.01349 0.00714 0.02636 0.01164 0.01012 0.01500 0.01026 0.01242 0.27208 0.48521 0.06930 0.00815 0.00943 0.00583 0.00790 0.27249 0.47827 0.06010 -0.01719 0.00979 0.00520 0.00798 0.27390 0.48815 0.07295 -0.00714 0.01146 0.00496 0.00484 0.27418 0.48828 0.06156 -0.01994 0.00468 0.00917 0.00802 0.27426 0.48857 0.05963 -0.02495 0.00679 0.00820 0.00694 0.27416 0.48574 0.06162 -0.00241 0.01076 0.00560 0.00491 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 H C C C C H C H C H C H H H C H H H N H H B C C C H H C H H H H H H 0.216645 -0.711232 -0.196351 -0.418097 0.478183 0.189757 -0.171543 0.226455 -0.020892 0.187023 -0.344393 0.211538 0.174801 0.155554 -0.414037 0.178964 0.191974 0.194705 0.031506 0.152317 0.155639 -0.384589 -0.357918 -0.291821 -0.257626 0.129407 0.189406 -0.485947 0.142101 0.183350 0.150886 0.174066 0.180561 0.159609 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 48 49 50 51 52 53 54 55 56 57 O O O O O V V V V V -0.367144 -0.364324 -0.335478 -0.320157 -0.307530 0.036728 0.046846 0.048361 0.052777 0.054337 1.134603 1.401069 1.328352 1.366080 1.294426 0.149281 0.167527 0.181573 1.092707 0.192964 5.462412490477D+02 0.9866 -3.7164 1.9387 4.3062 -74.9186 -96.1184 -89.8379 -19.6925 12.5024 -0.3225 12.0397 -9.1601 -2.8796 -19.6925 12.5024 -0.3225 -1069.7206 -412.1693 89.6439 -445.1856 -230.2518 92.7617 -400.0427 -126.6390 30.1242 7.5852 -11059.5877 -3521.6903 -852.0038 -2547.8643 617.8408 -2217.1644 359.2572 306.2174 368.0349 -2838.1803 -2136.9304 -714.6680 187.1524 125.1508 -690.6034 0 -548.8502074 9.784E-9 1.246E-6 8.9512091,-6.8103248,-2.1408843,-14.6408691,9.2952113,-0.239737 C01 [X(C12H20B1N1)] 0.3881618 -1.462132 0.762755 -0.000000876 0.000000934 0.000003804 0.000000244 0.000000552 0.000003231 -0.000001360 -0.000000236 0.000001907 0.000000332 0.000001502 0.000002514 -0.000001092 -0.000002110 0.000000777 -0.000001128 -0.000000016 0.000002293 -0.000000606 0.000001369 0.000000384 -0.000000460 0.000001344 0.000003025 -0.000000594 0.000000995 0.000000417 -0.000000065 0.000001025 0.000000726 -0.000000137 -0.000000424 -0.000000837 -0.000001306 -0.000000278 -0.000001044 -0.000000342 -0.000000518 -0.000002397 -0.000000003 0.000000068 -0.000001069 0.000001559 0.000000094 -0.000000694 0.000002178 -0.000000191 -0.000000276 0.000001674 -0.000000526 -0.000001786 0.000002181 -0.000000540 -0.000000267 -0.000000202 -0.000001266 -0.000000298 0.000000874 0.000000955 -0.000003543 -0.000000874 0.000000908 -0.000000885 -0.000001829 -0.000000268 0.000000639 -0.000000433 -0.000000447 -0.000000718 0.000001405 -0.000000793 0.000000287 -0.000000090 0.000000120 -0.000001460 -0.000001453 0.000000179 0.000000956 -0.000002517 -0.000000049 -0.000000830 0.000001041 0.000000451 -0.000000317 0.000001393 -0.000000639 -0.000001275 0.000001992 0.000000296 0.000000083 -0.000000751 -0.000000726 -0.000001950 -0.000000656 -0.000000636 -0.000000653 0.000000978 -0.000000639 -0.000001172 0.000000922 -0.000000489 0.000000427 168.94609999999994 AuxInfo=1/0/N:11,15,2,4,25,28,3,7,23,24,5,9,22,19;21/E:(1,2)(5,6)(9,10);/CRV:3.3,4.3,7.3,8.3,11.3,12.3,13.4;/rA:34nHC3C3C3C3HC3HC3HCHHHCHHHNHH0B4CCCHHCHHHHHH/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s7;;s11;s11;s11;;s15;s15;s15;s9s11s15;;;s5s20;s22;s22;s23;s23;s23;s24s25;s24;s24;s25;s25;s28;s28;/rC:.6846,.7579,-1.6605;1.6362,.548,-1.1837;2.6648,1.481,-1.2466;1.8275,-.6585,-.5182;3.9065,1.2492,-.6457;2.4989,2.4116,-1.781;3.0488,-.9196,.0899;1.0301,-1.3916,-.4705;4.0632,.0301,.0271;3.2037,-1.8566,.6148;5.9699,-1.4717,.3763;5.9591,-1.654,-.699;7.0065,-1.4477,.7201;5.4595,-2.3015,.8821;5.341,.143,2.0831;4.7473,-.5816,2.6561;6.3668,.1391,2.4597;4.9171,1.1375,2.2246;5.3488,-.1798,.6543;6.3332,1.6289,-.6427;6.0148,1.007,-.1386;5.0909,2.3254,-.6803;5.3976,3.1564,-2.0349;5.222,3.4218,.5236;6.1235,4.4146,-1.5328;4.4368,3.4514,-2.4806;5.9447,2.622,-2.8175;5.4219,4.7642,-.2142;6.0885,3.2202,1.165;4.3501,3.4474,1.186;7.1768,4.1777,-1.3315;6.1129,5.2442,-2.2476;5.9726,5.5048,.3746;4.4435,5.2043,-.4438; Gaussian 16 GINC-IRENE3747 ZOUBRITL Me_5cyclo-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 0 168.94609999999994 AuxInfo=1/0/N:11,15,2,4,25,28,3,7,23,24,5,9,22,19;21/E:(1,2)(5,6)(9,10);/CRV:3.3,4.3,7.3,8.3,11.3,12.3,13.4;/rA:34nHC3C3C3C3HC3HC3HCHHHCHHHNHH0B4CCCHHCHHHHHH/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s7;;s11;s11;s11;;s15;s15;s15;s9s11s15;;;s5s20;s22;s22;s23;s23;s23;s24s25;s24;s24;s25;s25;s28;s28;/rC:.6846,.7579,-1.6605;1.6362,.548,-1.1837;2.6648,1.481,-1.2466;1.8275,-.6585,-.5182;3.9065,1.2492,-.6457;2.4989,2.4116,-1.781;3.0488,-.9196,.0899;1.0301,-1.3916,-.4705;4.0632,.0301,.0271;3.2037,-1.8566,.6148;5.9699,-1.4717,.3763;5.9591,-1.654,-.699;7.0065,-1.4477,.7201;5.4595,-2.3015,.8821;5.341,.143,2.0831;4.7473,-.5816,2.6561;6.3668,.1391,2.4597;4.9171,1.1375,2.2246;5.3488,-.1798,.6543;6.3332,1.6289,-.6427;6.0148,1.007,-.1386;5.0909,2.3254,-.6803;5.3976,3.1564,-2.0349;5.222,3.4218,.5236;6.1235,4.4146,-1.5328;4.4368,3.4514,-2.4806;5.9447,2.622,-2.8175;5.4219,4.7642,-.2142;6.0885,3.2202,1.165;4.3501,3.4474,1.186;7.1768,4.1777,-1.3315;6.1129,5.2442,-2.2476;5.9726,5.5048,.3746;4.4435,5.2043,-.4438; Me_5cyclo-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 1 2 2 3 3 4 4 5 5 7 7 9 11 11 11 11 15 15 15 15 19 20 20 22 22 23 23 23 24 24 24 25 25 25 28 28 2 3 4 5 6 7 8 9 22 9 10 19 12 13 14 19 16 17 18 19 21 21 22 23 24 25 26 27 28 29 30 28 31 32 33 34 1.0848 1.3902 1.3912 1.3988 1.0859 1.389 1.0843 1.4012 1.6006 1.3911 1.085 1.4457 1.0907 1.0924 1.0976 1.4602 1.0981 1.0927 1.0903 1.4648 1.575 0.8616 1.4246 1.6185 1.6336 1.5369 1.0994 1.0942 1.5448 1.0967 1.0953 1.534 1.0982 1.0951 1.0948 1.0971 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 1 1 3 2 2 5 2 2 7 3 3 9 4 4 9 5 5 7 12 12 12 13 13 14 16 16 16 17 17 18 9 9 11 21 5 5 5 20 20 23 22 22 22 25 25 26 22 22 22 28 28 29 23 23 23 28 28 31 24 24 24 25 25 33 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 9 9 9 11 11 11 11 11 11 15 15 15 15 15 15 19 19 19 20 22 22 22 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 3 4 4 5 6 6 7 8 8 9 22 22 9 10 10 7 19 19 13 14 19 14 19 19 17 18 19 18 19 19 11 15 15 22 20 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 28 31 32 31 32 32 25 33 34 33 34 34 119.9562 119.9141 120.1282 121.7492 118.9711 119.2791 119.5659 120.4169 120.0171 116.7238 122.4223 120.8356 119.5397 119.9752 120.4838 122.2878 115.7246 121.9877 108.8658 108.8644 109.3484 108.2302 108.923 112.5417 108.9824 108.8987 111.4991 108.8751 109.2946 109.2494 115.0956 112.7344 112.5116 92.6431 108.4206 120.2329 119.6489 96.1932 103.808 104.8881 103.6783 108.1467 116.265 108.995 113.4116 106.143 103.9835 111.7768 113.4205 109.6868 111.8134 106.2297 104.5586 109.6448 113.7266 109.2815 112.584 107.002 105.7659 113.3332 109.4561 112.7337 108.6277 106.8463 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 22 22 3 3 3 9 9 9 4 4 10 10 5 5 7 7 12 12 13 13 14 14 16 16 17 17 18 18 21 21 21 5 5 5 20 20 20 24 24 24 5 5 5 20 20 20 23 23 23 22 22 22 26 26 26 27 27 27 22 22 22 29 29 29 30 30 30 23 23 23 31 31 31 32 32 32 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 9 9 9 9 11 11 11 11 11 11 15 15 15 15 15 15 20 20 20 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 22 22 22 22 22 22 9 9 9 9 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 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 28 28 28 28 28 28 28 28 28 5 6 5 6 7 8 7 8 9 22 9 22 9 10 9 10 7 19 7 19 20 23 24 20 23 24 5 19 5 19 11 15 11 15 9 15 9 15 9 15 9 11 9 11 9 11 5 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 28 31 32 28 31 32 28 31 32 25 33 34 25 33 34 25 33 34 24 33 34 24 33 34 24 33 34 -179.9902 -0.2824 -0.4244 179.2833 -179.9913 -0.127 0.4428 -179.6929 -0.1534 -178.6107 -179.8602 1.6825 0.1158 179.711 -179.7491 -0.1538 0.7308 -179.2505 179.2143 -0.7671 -150.491 -41.4826 90.8867 31.1138 140.1222 -87.5085 -0.7235 179.2567 179.6834 -0.3364 -131.6192 97.4887 48.3994 -82.4927 49.6904 -179.3105 168.5502 -60.4507 -71.426 59.5731 69.5256 -62.6534 -169.9235 57.8975 -50.8907 176.9302 -33.9736 -158.7213 94.2529 157.176 41.5632 -77.6467 -87.2852 157.102 37.8921 18.8115 -96.8013 143.9888 -132.5952 109.154 -10.9147 106.4534 -11.7974 -131.8661 6.0667 -112.1841 127.7472 -37.2592 79.803 -160.4589 77.751 -165.1869 -45.4487 -164.249 -47.1869 72.5512 -29.1748 -153.1687 87.6805 90.5052 -33.4887 -152.6395 -151.918 84.0881 -35.0627 42.6766 167.0458 -74.7366 -74.6355 49.7337 167.9513 166.6128 -69.0181 49.1995 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.00847 0.00073 0.00281 0.00373 0.00389 0.00423 0.00689 0.01227 0.01262 0.01436 0.01712 0.01794 0.02079 0.02228 0.02357 0.02481 0.02541 0.02771 0.02914 0.02965 0.03143 0.03471 0.03782 0.03886 0.03972 0.04167 0.04572 0.04928 0.05230 0.05447 0.05746 0.06006 0.06115 0.06143 0.06177 0.06198 0.06230 0.06427 0.07722 0.08330 0.08386 0.09270 0.11041 0.11710 0.12223 0.12446 0.12640 0.12861 0.13453 0.15606 0.15831 0.16906 0.17078 0.17427 0.17774 0.18370 0.18677 0.19321 0.19439 0.19815 0.19995 0.20752 0.21228 0.21881 0.22706 0.25608 0.25749 0.26745 0.27499 0.32173 0.32407 0.32430 0.32488 0.32587 0.32834 0.33280 0.33376 0.33415 0.33600 0.33817 0.33896 0.34147 0.34578 0.34692 0.35580 0.35763 0.36099 0.36181 0.36297 0.36424 0.37414 0.41657 0.45619 0.47549 0.48748 0.51795 R21 R22 R23 A34 A38 1 -0.81465 0.27966 -0.24395 0.18965 0.13169 D24 D63 D62 D21 D64 Angle between quadratic step and forces= 84.08 degrees. 1 2 0.00010380 0.00000001 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 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 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 2.04995 2.62701 2.62892 2.64339 2.05198 2.62487 2.04899 2.64788 3.02478 2.62878 2.05043 2.73203 2.06118 2.06438 2.07424 2.75942 2.07516 2.06494 2.06037 2.76817 2.97624 1.62820 2.69217 3.05854 3.08713 2.90431 2.07764 2.06780 2.91926 2.07253 2.06985 2.89879 2.07538 2.06936 2.06883 2.07321 2.09363 2.09290 2.09663 2.12492 2.07644 2.08181 2.08682 2.10167 2.09469 2.03722 2.13667 2.10898 2.08636 2.09396 2.10284 2.13432 2.01977 2.12909 1.90007 1.90004 1.90849 1.88897 1.90106 1.96422 1.90210 1.90064 1.94603 1.90023 1.90755 1.90676 2.00880 1.96759 1.96370 1.61693 1.89230 2.09846 2.08827 1.67889 1.81179 1.83064 1.80953 1.88752 2.02921 1.90232 1.97941 1.85254 1.81485 1.95087 1.97956 1.91440 1.95151 1.85406 1.82489 1.91366 1.98490 1.90732 1.96496 1.86754 1.84596 1.97804 1.91037 1.96757 1.89591 1.86482 -3.14142 -0.00493 -0.00741 3.12908 -3.14144 -0.00222 0.00773 -3.13623 -0.00268 -3.11734 -3.13915 0.02936 0.00202 3.13655 -3.13721 -0.00268 0.01276 -3.12851 3.12788 -0.01339 -2.62656 -0.72401 1.58627 0.54304 2.44559 -1.52731 -0.01263 3.12862 3.13607 -0.00587 -2.29719 1.70150 0.84473 -1.43977 0.86726 -3.12956 2.94176 -1.05506 -1.24662 1.03975 1.21345 -1.09351 -2.96572 1.01050 -0.88821 3.08801 -0.59295 -2.77021 1.64502 2.74324 0.72541 -1.35519 -1.52341 2.74195 0.66134 0.32832 -1.68950 2.51308 -2.31422 1.90510 -0.19050 1.85796 -0.20590 -2.30150 0.10588 -1.95798 2.22961 -0.65030 1.39282 -2.80054 1.35701 -2.88305 -0.79323 -2.86669 -0.82357 1.26626 -0.50920 -2.67330 1.53031 1.57961 -0.58449 -2.66406 -2.65147 1.46761 -0.61196 0.74485 2.91550 -1.30440 -1.30264 0.86802 2.93130 2.90794 -1.20459 0.85869 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00021 0.00009 -0.00007 -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 0.00003 -0.00003 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00003 0.00000 0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00007 0.00006 0.00007 0.00005 0.00005 0.00005 -0.00000 0.00001 -0.00000 0.00001 0.00002 0.00002 0.00001 0.00002 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00003 0.00003 0.00003 0.00003 0.00003 0.00003 -0.00011 -0.00011 -0.00011 0.00012 0.00013 0.00012 0.00009 0.00011 0.00010 0.00011 0.00013 0.00011 -0.00012 -0.00013 -0.00013 -0.00010 -0.00012 -0.00011 -0.00011 -0.00013 -0.00012 -0.00007 -0.00007 -0.00007 -0.00008 -0.00008 -0.00008 -0.00007 -0.00007 -0.00007 0.00007 0.00006 0.00007 0.00008 0.00008 0.00008 0.00008 0.00007 0.00007 -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 -0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00021 0.00009 -0.00007 -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 0.00003 -0.00003 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00003 0.00000 0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00007 0.00006 0.00007 0.00005 0.00005 0.00005 -0.00000 0.00001 -0.00000 0.00001 0.00002 0.00002 0.00001 0.00002 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00003 0.00003 0.00003 0.00003 0.00003 0.00003 -0.00011 -0.00011 -0.00011 0.00012 0.00013 0.00012 0.00009 0.00011 0.00010 0.00011 0.00013 0.00011 -0.00012 -0.00013 -0.00013 -0.00010 -0.00012 -0.00011 -0.00011 -0.00013 -0.00012 -0.00007 -0.00007 -0.00007 -0.00008 -0.00008 -0.00008 -0.00007 -0.00007 -0.00007 0.00007 0.00006 0.00007 0.00008 0.00008 0.00008 0.00008 0.00007 0.00007 -0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 2.04994 2.62700 2.62892 2.64338 2.05198 2.62487 2.04899 2.64788 3.02478 2.62877 2.05043 2.73204 2.06118 2.06438 2.07424 2.75942 2.07516 2.06493 2.06037 2.76817 2.97603 1.62828 2.69209 3.05854 3.08714 2.90431 2.07764 2.06780 2.91926 2.07253 2.06985 2.89879 2.07538 2.06936 2.06883 2.07321 2.09363 2.09289 2.09664 2.12492 2.07644 2.08181 2.08682 2.10167 2.09469 2.03721 2.13670 2.10895 2.08636 2.09396 2.10284 2.13433 2.01976 2.12909 1.90007 1.90004 1.90849 1.88898 1.90106 1.96421 1.90210 1.90065 1.94602 1.90023 1.90755 1.90676 2.00879 1.96759 1.96370 1.61694 1.89227 2.09846 2.08827 1.67890 1.81181 1.83064 1.80952 1.88751 2.02921 1.90232 1.97941 1.85255 1.81486 1.95088 1.97956 1.91441 1.95150 1.85406 1.82488 1.91366 1.98491 1.90732 1.96496 1.86754 1.84597 1.97804 1.91036 1.96758 1.89590 1.86482 -3.14142 -0.00493 -0.00741 3.12908 -3.14144 -0.00222 0.00773 -3.13623 -0.00267 -3.11736 -3.13915 0.02935 0.00203 3.13655 -3.13721 -0.00268 0.01276 -3.12852 3.12789 -0.01338 -2.62649 -0.72394 1.58634 0.54309 2.44564 -1.52726 -0.01263 3.12863 3.13606 -0.00586 -2.29717 1.70152 0.84474 -1.43975 0.86727 -3.12956 2.94177 -1.05506 -1.24661 1.03975 1.21348 -1.09347 -2.96570 1.01053 -0.88818 3.08805 -0.59306 -2.77032 1.64491 2.74336 0.72554 -1.35507 -1.52332 2.74205 0.66144 0.32843 -1.68938 2.51319 -2.31434 1.90496 -0.19063 1.85786 -0.20602 -2.30161 0.10577 -1.95811 2.22949 -0.65037 1.39275 -2.80061 1.35693 -2.88314 -0.79331 -2.86676 -0.82364 1.26619 -0.50912 -2.67323 1.53038 1.57970 -0.58441 -2.66398 -2.65139 1.46769 -0.61189 0.74484 2.91550 -1.30440 -1.30263 0.86803 2.93131 2.90794 -1.20458 0.85870 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000002 0.000000 0.000444 0.000104 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.313015e-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 1 2 2 3 3 4 4 5 5 7 7 9 11 11 11 11 15 15 15 15 19 20 20 22 22 23 23 23 24 24 24 25 25 25 28 28 2 3 4 5 6 7 8 9 22 9 10 19 12 13 14 19 16 17 18 19 21 21 22 23 24 25 26 27 28 29 30 28 31 32 33 34 1.0848 1.3902 1.3912 1.3988 1.0859 1.389 1.0843 1.4012 1.6006 1.3911 1.085 1.4457 1.0907 1.0924 1.0976 1.4602 1.0981 1.0927 1.0903 1.4648 1.575 0.8616 1.4246 1.6185 1.6336 1.5369 1.0994 1.0942 1.5448 1.0967 1.0953 1.534 1.0982 1.0951 1.0948 1.0971 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 3 2 2 5 2 2 7 3 3 9 4 4 9 5 5 7 12 12 12 13 13 14 16 16 16 17 17 18 9 9 11 21 5 5 5 20 20 23 22 22 22 25 25 26 22 22 22 28 28 29 23 23 23 28 28 31 24 24 24 25 25 33 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 9 9 9 11 11 11 11 11 11 15 15 15 15 15 15 19 19 19 20 22 22 22 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 3 4 4 5 6 6 7 8 8 9 22 22 9 10 10 7 19 19 13 14 19 14 19 19 17 18 19 18 19 19 11 15 15 22 20 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 28 31 32 31 32 32 25 33 34 33 34 34 119.9562 119.9141 120.1282 121.7492 118.9711 119.2791 119.5659 120.4169 120.0171 116.7238 122.4223 120.8356 119.5397 119.9752 120.4838 122.2878 115.7246 121.9877 108.8658 108.8644 109.3484 108.2302 108.923 112.5417 108.9824 108.8987 111.4991 108.8751 109.2946 109.2494 115.0956 112.7344 112.5116 92.6431 108.4206 120.2329 119.6489 96.1932 103.808 104.8881 103.6783 108.1467 116.265 108.995 113.4116 106.143 103.9835 111.7768 113.4205 109.6868 111.8134 106.2297 104.5586 109.6448 113.7266 109.2815 112.584 107.002 105.7659 113.3332 109.4561 112.7337 108.6277 106.8463 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 22 22 3 3 3 9 9 9 4 4 10 10 5 5 7 7 12 12 13 13 14 14 16 16 17 17 18 18 21 21 21 5 5 5 20 20 20 24 24 24 5 5 5 20 20 20 23 23 23 22 22 22 26 26 26 27 27 27 22 22 22 29 29 29 30 30 30 23 23 23 31 31 31 32 32 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 9 9 9 9 11 11 11 11 11 11 15 15 15 15 15 15 20 20 20 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 22 22 22 22 22 22 9 9 9 9 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 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 28 28 28 28 28 28 28 28 5 6 5 6 7 8 7 8 9 22 9 22 9 10 9 10 7 19 7 19 20 23 24 20 23 24 5 19 5 19 11 15 11 15 9 15 9 15 9 15 9 11 9 11 9 11 5 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 28 31 32 28 31 32 28 31 32 25 33 34 25 33 34 25 33 34 24 33 34 24 33 34 24 33 -179.9902 -0.2824 -0.4244 179.2833 -179.9913 -0.127 0.4428 -179.6929 -0.1534 -178.6107 -179.8602 1.6825 0.1158 179.711 -179.7491 -0.1538 0.7308 -179.2505 179.2143 -0.7671 -150.491 -41.4826 90.8867 31.1138 140.1222 -87.5085 -0.7235 179.2567 179.6834 -0.3364 -131.6192 97.4887 48.3994 -82.4927 49.6904 -179.3105 168.5502 -60.4507 -71.426 59.5731 69.5256 -62.6534 -169.9235 57.8975 -50.8907 176.9302 -33.9736 -158.7213 94.2529 157.176 41.5632 -77.6467 -87.2852 157.102 37.8921 18.8115 -96.8013 143.9888 -132.5952 109.154 -10.9147 106.4534 -11.7974 -131.8661 6.0667 -112.1841 127.7472 -37.2592 79.803 -160.4589 77.751 -165.1869 -45.4487 -164.249 -47.1869 72.5512 -29.1748 -153.1687 87.6805 90.5052 -33.4887 -152.6395 -151.918 84.0881 -35.0627 42.6766 167.0458 -74.7366 -74.6355 49.7337 167.9513 166.6128 -69.0181 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1.084784 0.000000 2.148324 1.390151 0.000000 2.148788 1.391165 2.410245 0.000000 3.413477 2.436328 1.398821 2.824538 0.000000 2.457808 2.138676 1.085861 3.386905 2.149767 0.000000 3.386316 2.402429 2.774332 1.389022 2.445588 3.860043 0.000000 2.481113 2.153692 3.395128 1.084281 3.908818 4.282470 2.147537 0.000000 3.846071 2.761302 2.383878 2.402044 1.401200 3.374560 1.391089 3.386575 0.000000 4.284603 3.387304 3.859362 2.147722 3.424733 4.945083 1.085040 2.473557 2.154960 0.000000 6.087220 5.029386 4.719800 4.315204 3.564513 5.637603 2.986637 5.012548 2.452169 2.803060 0.000000 5.878973 4.875664 4.580498 4.253707 3.555956 5.447332 3.103532 4.941330 2.637813 3.059366 1.090729 0.000000 7.106261 6.037290 5.594325 5.383185 4.330037 6.439667 4.042294 6.094181 3.365661 3.826249 1.092422 1.775852 0.000000 6.214848 5.196692 5.162303 4.225123 4.165771 6.170166 2.889441 4.719894 2.849088 2.314810 1.097641 1.780086 1.774384 0.000000 6.006186 4.956011 4.476529 4.444503 3.275337 5.306170 3.218148 5.240236 2.423384 3.274512 2.432276 3.369193 2.676200 2.726190 0.000000 6.077260 5.069530 4.880872 4.313648 3.867965 5.805438 3.095983 4.924439 2.784664 2.859303 2.735806 3.724998 3.098753 2.571499 1.098127 0.000000 7.045957 5.985020 5.407596 5.487143 4.114458 6.173198 4.212619 6.277703 3.352022 4.170332 2.663234 3.654998 2.439970 3.044442 1.092717 1.783407 0.000000 5.757753 4.767469 4.152150 4.504877 3.045101 4.849348 3.504216 5.363664 2.604746 3.806795 3.366427 4.174467 3.648667 3.731409 1.090302 1.780516 1.775848 0.000000 5.290708 4.206119 3.684466 3.742069 2.410817 4.557156 2.481131 4.624384 1.445730 2.722998 1.460223 2.092201 2.088124 2.136809 1.464850 2.128549 2.097050 2.094667 0.000000 5.805232 4.850050 3.720688 5.054591 2.456170 4.075547 4.221298 6.105444 2.856134 4.850139 3.283989 3.304690 3.431719 4.305423 3.259176 4.275934 3.441739 3.235498 2.433629 0.000000 5.548781 4.524975 3.560185 4.522303 2.181889 4.127012 3.544207 5.541747 2.188682 4.082871 2.532026 2.719955 2.783263 3.506582 2.477115 3.455475 2.761887 2.608966 1.574958 0.861604 0.000000 4.778405 3.917615 2.630529 4.424886 1.600644 2.817384 3.910722 5.509141 2.612405 4.767339 4.038201 4.073039 4.457252 4.897434 3.530092 4.438505 4.033252 3.143244 2.850129 1.424634 1.698573 0.000000 5.301455 4.655823 3.300997 5.440568 2.791149 3.003638 5.161994 6.496743 3.975671 6.079824 5.249893 5.023978 5.601529 6.188829 5.103087 6.033348 5.499515 4.738193 4.285331 2.268625 2.932078 1.618511 0.000000 5.696871 4.902221 3.666006 5.408954 2.796053 3.707705 4.874354 6.459853 3.618404 5.651828 4.952560 5.272780 5.189953 5.739447 3.632721 4.560725 3.979325 2.864369 3.606173 2.410245 2.626471 1.633639 2.578186 0.000000 6.555083 5.933673 4.544275 6.724707 3.965060 4.148657 6.367244 7.796423 5.089394 7.243316 6.190158 6.127900 6.342183 7.167946 5.651011 6.663599 5.854882 5.129684 5.147056 2.931978 3.683483 2.481543 1.536895 2.455041 0.000000 4.691125 4.237353 2.923210 5.248910 2.915056 2.307860 5.257401 6.253130 4.258287 6.267107 5.894889 5.617559 6.391380 6.741629 5.708769 6.538148 6.253183 5.265343 4.883066 3.208634 3.735008 2.221886 1.099442 3.105218 2.161200 0.000000 5.699306 5.053123 3.811451 5.744556 3.279509 3.604469 5.420578 6.765458 4.283601 6.273073 5.192285 4.772073 5.495919 6.177642 5.524973 6.454238 5.847346 5.355619 4.500893 2.422137 3.128871 2.320423 1.094233 3.510647 2.212645 1.753595 0.000000 6.370561 5.748741 4.409862 6.512912 3.851987 4.066160 6.166905 7.566271 4.931118 7.031545 6.287789 6.458914 6.478619 7.150375 5.161372 6.105056 5.425332 4.399553 5.020225 3.293018 3.804488 2.504964 2.429066 1.544805 1.533974 2.798239 3.411628 0.000000 6.576280 5.699101 4.534535 6.002728 3.453141 4.713582 5.247248 7.037806 3.946247 5.864964 4.759199 5.220059 4.778072 5.564564 3.297016 4.298284 3.353571 2.613886 3.516743 2.420680 2.569612 2.280568 3.274246 1.096734 2.950665 4.008952 4.029722 2.175030 0.000000 5.363874 4.624617 3.553079 5.111328 2.895486 3.647315 4.686756 6.097725 3.619803 5.456383 5.241856 5.671558 5.588901 5.862829 3.564467 4.307147 4.078457 2.595325 3.799507 3.253231 3.237477 2.300206 3.399432 1.095318 3.387130 3.667613 4.387700 2.200824 1.753292 0.000000 7.345132 6.625281 5.257080 7.257037 4.443028 5.020319 6.711437 8.339085 5.361153 7.482345 6.024030 5.990943 5.990270 7.058937 5.595328 6.667364 5.598130 5.195657 5.125620 2.771660 3.581418 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0.3860285 1 -548.850207385 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.3741, EpsInf= 2.2383) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 2.05D-14 1.00D-09 XBig12= 8.08D+01 3.32D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 2.05D-14 1.00D-09 XBig12= 6.75D+00 3.66D-01. 102 vectors produced by pass 2 Test12= 2.05D-14 1.00D-09 XBig12= 1.51D-01 4.93D-02. 102 vectors produced by pass 3 Test12= 2.05D-14 1.00D-09 XBig12= 1.38D-03 4.57D-03. 102 vectors produced by pass 4 Test12= 2.05D-14 1.00D-09 XBig12= 1.04D-05 3.12D-04. 102 vectors produced by pass 5 Test12= 2.05D-14 1.00D-09 XBig12= 7.04D-08 2.26D-05. 101 vectors produced by pass 6 Test12= 2.05D-14 1.00D-09 XBig12= 4.35D-10 2.17D-06. 27 vectors produced by pass 7 Test12= 2.05D-14 1.00D-09 XBig12= 2.41D-12 1.45D-07. 3 vectors produced by pass 8 Test12= 2.05D-14 1.00D-09 XBig12= 1.34D-14 9.36D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 743 with 105 vectors. Isotropic polarizability for W= 0.000000 188.08 Bohr**3. 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0.49202 0.05167 -0.02809 0.00478 0.01233 0.00798 1.10436 0.88490 0.21772 0.19269 0.22653 0.73701 0.51655 0.47247 0.53213 0.50006 0.30990 0.18158 0.34664 0.08202 0.00452 -0.03676 0.00912 0.01420 0.00535 0.01072 0.01827 0.01441 0.27221 0.47727 0.02604 -0.00849 0.00446 0.00387 0.01310 0.27255 0.48034 0.04401 0.00699 0.01221 0.00344 0.00565 0.27233 0.47848 0.06194 0.01032 0.00621 0.00875 0.00642 1.10438 0.88484 0.22659 0.22594 0.18307 0.73964 0.53256 0.53174 0.45457 0.49176 0.34891 0.34461 0.14765 0.10911 0.05437 -0.00175 -0.02680 0.01886 0.01389 0.01372 0.00923 0.00715 0.27189 0.47807 0.05078 -0.00064 0.00724 0.00813 0.00557 0.27272 0.47996 0.04255 -0.00847 0.01204 0.00489 0.00433 0.27219 0.47155 0.02848 0.01106 0.00623 0.01254 0.00324 1.09539 0.89599 0.26533 0.27312 0.24769 0.84155 0.60928 0.61957 0.57980 0.75024 0.41565 0.47342 0.40020 -0.40065 0.00343 -0.04666 -0.08968 0.00939 0.00673 0.00554 0.00815 0.00501 0.26250 0.55588 0.09789 -0.08933 0.00671 0.00746 0.00657 0.20977 0.41449 0.17482 0.00312 0.00602 0.02351 0.01263 1.13240 0.85443 0.11981 0.15745 0.18853 0.62338 0.29757 0.37196 0.42612 0.21963 0.09933 0.04674 0.15092 0.29033 0.11269 0.13757 0.02720 0.02816 0.01752 0.02991 0.01543 0.03751 1.10432 0.88495 0.20703 0.20897 0.22218 0.72739 0.49422 0.50417 0.52160 0.50741 0.34015 0.29212 0.36155 -0.06142 0.00375 0.00487 -0.01010 0.00650 0.00928 0.01099 0.00907 0.00890 1.10433 0.88493 0.21048 0.20846 0.21768 0.72873 0.49700 0.50707 0.51440 0.49678 0.36460 0.28992 0.35849 -0.04830 0.02565 -0.07137 -0.04048 0.00428 0.01440 0.00916 0.01038 0.00523 1.10436 0.88502 0.21266 0.21061 0.20969 0.73407 0.50773 0.50662 0.50654 0.48748 0.29644 0.28480 0.26598 -0.01866 -0.02612 0.01743 0.01288 0.01164 0.00844 0.01659 0.01534 0.00809 0.27045 0.48519 0.08966 0.00188 0.01089 0.00563 0.00689 0.27198 0.48282 0.06236 -0.02990 0.00674 0.00726 0.00934 1.10437 0.88501 0.21374 0.21049 0.20806 0.73459 0.50802 0.50626 0.50562 0.48938 0.32801 0.27719 0.24852 0.16025 0.01349 0.00714 0.02636 0.01164 0.01012 0.01500 0.01026 0.01242 0.27208 0.48521 0.06930 0.00815 0.00943 0.00583 0.00790 0.27249 0.47827 0.06010 -0.01719 0.00979 0.00520 0.00798 0.27390 0.48815 0.07295 -0.00714 0.01146 0.00496 0.00484 0.27418 0.48828 0.06156 -0.01994 0.00468 0.00917 0.00802 0.27426 0.48857 0.05963 -0.02495 0.00679 0.00820 0.00694 0.27416 0.48574 0.06162 -0.00241 0.01076 0.00560 0.00491 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 H C C C C H C H C H C H H H C H H H N H H B C C C H H C H H H H H H 0.216645 -0.711232 -0.196352 -0.418097 0.478183 0.189757 -0.171543 0.226455 -0.020892 0.187023 -0.344394 0.211538 0.174801 0.155554 -0.414037 0.178964 0.191974 0.194705 0.031506 0.152317 0.155639 -0.384589 -0.357918 -0.291821 -0.257626 0.129407 0.189406 -0.485947 0.142101 0.183350 0.150886 0.174066 0.180561 0.159609 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 3 4 5 7 9 11 15 19 22 23 24 25 28 C C C C C C C C N B C C C C -0.494587 -0.006594 -0.191642 0.478183 0.015481 -0.020892 0.197499 0.151605 0.187145 -0.232272 -0.039106 0.033630 0.067326 -0.145776 -0.00000 192.589 18.521 209.521 16.061 -25.117 162.132 185.408 8.119 189.427 13.122 -21.006 158.758 -416.9895 -3.2036 -0.0007 -0.0003 0.0001 7.3630 10.2037 47.0134 64.7918 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -416.9893 46.9934 64.7875 77.6549 104.0306 133.5512 195.1180 212.7977 240.2533 258.2249 263.1847 279.9601 322.2826 359.9756 368.5182 470.5895 506.6711 518.8416 566.9784 576.4929 585.0433 605.4892 670.4007 719.6664 768.7667 774.8367 788.9809 803.0286 847.4385 873.6393 896.8796 904.8418 925.0500 951.9252 961.0854 972.8713 979.3626 996.7543 1017.2575 1040.5281 1043.8470 1068.1386 1070.8014 1090.7367 1105.4181 1120.3389 1157.0882 1165.3258 1187.7288 1192.1949 1208.2975 1215.5201 1225.2581 1238.1266 1260.1894 1290.1484 1303.0816 1303.6021 1322.4942 1334.8222 1340.4804 1347.6467 1447.3920 1459.9673 1466.9974 1472.3604 1484.3426 1487.4301 1493.1175 1496.9901 1504.3640 1507.2407 1518.5199 1524.1892 1611.8408 1638.5514 1671.2359 2726.6097 3012.7292 3015.0967 3017.4911 3020.1883 3024.7370 3031.1001 3068.3394 3071.3226 3081.1129 3085.0543 3100.8153 3101.7675 3146.3723 3153.1300 3174.3580 3185.6770 3195.1277 3209.0777 1.2670 2.7315 2.6200 3.3343 2.6488 3.2157 2.2422 2.0779 1.1941 1.3761 2.7074 1.5620 2.8925 3.2173 2.8404 2.2999 2.7242 2.6062 3.2020 2.8202 3.1381 3.1495 2.1321 1.4712 1.5522 3.8835 1.7311 2.4765 2.0860 1.7976 1.4605 2.2839 1.9698 2.0067 1.7832 1.7194 1.4122 1.6988 1.3183 2.4306 1.7378 1.7906 1.5344 1.3378 1.1925 2.1674 1.5973 1.2940 1.1312 1.6216 1.5413 1.6345 2.5295 1.4907 2.6226 1.2417 1.4625 1.7041 4.3188 1.4849 2.5933 1.3705 1.1589 1.0911 1.0831 1.2303 1.2216 1.5708 1.0870 1.0613 1.0804 1.1023 1.2920 1.8066 1.0697 5.7571 5.8045 1.0181 1.0439 1.0705 1.0625 1.0445 1.0605 1.0670 1.0965 1.0969 1.0983 1.1012 1.0913 1.0934 1.1041 1.1027 1.0865 1.0881 1.0935 1.0986 0.1298 0.0036 0.0065 0.0118 0.0169 0.0338 0.0503 0.0554 0.0406 0.0541 0.1105 0.0721 0.1770 0.2456 0.2273 0.3001 0.4120 0.4134 0.6065 0.5522 0.6328 0.6803 0.5646 0.4489 0.5405 1.3737 0.6349 0.9409 0.8826 0.8084 0.6922 1.1017 0.9931 1.0714 0.9705 0.9588 0.7981 0.9944 0.8038 1.5505 1.1157 1.2036 1.0366 0.9378 0.8585 1.6028 1.2600 1.0353 0.9402 1.3580 1.3258 1.4229 2.2374 1.3464 2.4539 1.2177 1.4632 1.7062 4.4504 1.5588 2.7455 1.4665 1.4304 1.3702 1.3733 1.5714 1.5858 2.0476 1.4278 1.4013 1.4406 1.4754 1.7553 2.4728 1.6374 9.1070 9.5520 4.4596 5.5824 5.7338 5.7002 5.6133 5.7166 5.7756 6.0822 6.0962 6.1433 6.1749 6.1824 6.1977 6.4399 6.4594 6.4505 6.5064 6.5771 6.6658 1505.7541 0.2249 0.8103 1.1706 0.3387 2.1549 45.5569 3.2632 1.3697 0.3280 6.8942 26.0422 13.9029 0.9474 2.8226 40.0217 21.7583 2.4424 20.9815 14.3262 10.0618 0.7608 2.1541 10.2793 56.2017 0.7436 3.0328 13.7117 14.4204 30.1162 1.0267 7.4571 13.8728 18.5653 18.0313 7.7660 0.4375 12.4699 0.2841 12.9378 17.2518 13.1200 11.2116 1.3056 1.6630 24.2272 7.5406 9.1045 0.6980 15.7048 24.1174 10.6094 19.0235 2.4403 16.6884 1.3824 11.0144 18.9894 14.9412 1.3772 10.9367 0.6396 2.1070 7.2175 6.3007 7.9412 3.9709 7.6661 7.5516 16.7334 18.2159 7.0850 2.2928 53.9902 138.5733 12.4141 11.0808 1957.3674 36.6272 19.3062 74.4369 41.7449 50.1946 41.8235 49.3765 89.8106 39.9655 100.0817 55.9266 12.7946 17.3490 15.1716 8.8564 1.9221 34.6921 25.1114 0.00 0.01 -0.00 0.00 0.00 -0.00 0.01 -0.00 -0.00 0.00 0.00 -0.00 0.01 -0.02 -0.00 0.01 -0.00 -0.00 0.00 0.01 -0.00 0.00 0.01 -0.01 0.03 -0.01 0.02 0.00 0.01 -0.00 -0.02 -0.03 0.03 -0.01 -0.02 0.02 -0.01 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