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[求助]
计算频率时出现问题l1002，请大神帮着看看，谢谢已有1人参与
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****************************************** %chk=E:\yb\fensaiqin\6ag\6ag.chk ------------------------------------------------------------------- # b3lyp/gen geom=check guess=read extrabasis pseudo=read freq=raman ------------------------------------------------------------------- 1/10=4,29=2,30=1,38=1/1,3; 2/12=2,40=1/2; 3/5=7,10=1,11=2,14=-4,16=1,17=8,25=1,30=1,71=2,74=-5,116=-2,140=1/1,2,3; 4/5=1/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ---- f6ag ---- Structure from the checkpoint file: "E:\yb\fensaiqin\6ag\6ag.chk" Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. C,0,-5.2858436142,2.6393858312,-0.1619312348 C,0,-4.7280639865,1.3535274409,-0.1015498895 C,0,-3.3277183258,1.1737530762,0.1089961251 C,0,-2.542401208,2.3514210644,0.2581781414 C,0,-3.1009237264,3.614572497,0.1977636402 C,0,-4.4836485623,3.7655276223,-0.015085467 H,0,-6.3547408582,2.7499625489,-0.3241652202 H,0,-1.4763838149,2.22388835,0.4222035961 H,0,-2.4690459111,4.4895837292,0.3150799321 H,0,-4.9276999283,4.7547821421,-0.0648450822 C,0,-5.3332633746,-2.6574405701,-0.0953548193 C,0,-4.5513193754,-3.7937177132,0.0799075329 C,0,-3.1660592808,-3.6622355598,0.2891532613 C,0,-2.5849972903,-2.4081658651,0.3179165914 C,0,-3.3491466761,-1.2207464956,0.1390549791 C,0,-4.7525377442,-1.3806643965,-0.0671989266 H,0,-6.4040098075,-2.7529024938,-0.254971313 H,0,-5.0130206411,-4.7758025613,0.0549423532 H,0,-2.5499123224,-4.5451923631,0.4285368907 H,0,-1.5168240291,-2.2956675544,0.4788814433 N,0,-2.6804406325,-0.0285180486,0.1931716417 S,0,-5.8220919493,-0.0066734701,-0.3064426652 Ag,0,-0.1926027076,-0.0561885553,-0.2412956465 Ag,0,2.5914847929,-0.0900786043,-0.9472280243 Ag,0,1.9605911936,-0.050937614,1.6885594917 Ag,0,4.6774574162,-0.0861576148,0.8237526382 Ag,0,0.7890227385,-0.0996082895,-2.9695116926 Ag,0,3.5872126652,-0.1313463831,-3.495686067 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4029 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3904 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0868 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4275 calculate D2E/DX2 analytically ! ! R5 R(2,22) 1.7576 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4233 calculate D2E/DX2 analytically ! ! R7 R(3,21) 1.368 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3824 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0861 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.4071 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0857 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0855 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.3904 calculate D2E/DX2 analytically ! ! R14 R(11,16) 1.4029 calculate D2E/DX2 analytically ! ! R15 R(11,17) 1.0868 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.4071 calculate D2E/DX2 analytically ! ! R17 R(12,18) 1.0855 calculate D2E/DX2 analytically ! ! R18 R(13,14) 1.3824 calculate D2E/DX2 analytically ! ! R19 R(13,19) 1.0857 calculate D2E/DX2 analytically ! ! R20 R(14,15) 1.4233 calculate D2E/DX2 analytically ! ! R21 R(14,20) 1.0861 calculate D2E/DX2 analytically ! ! R22 R(15,16) 1.4275 calculate D2E/DX2 analytically ! ! R23 R(15,21) 1.368 calculate D2E/DX2 analytically ! ! R24 R(16,22) 1.7576 calculate D2E/DX2 analytically ! ! R25 R(21,23) 2.5256 calculate D2E/DX2 analytically ! ! R26 R(23,24) 2.8724 calculate D2E/DX2 analytically ! ! R27 R(23,25) 2.8915 calculate D2E/DX2 analytically ! ! R28 R(23,27) 2.8998 calculate D2E/DX2 analytically ! ! R29 R(24,25) 2.7105 calculate D2E/DX2 analytically ! ! R30 R(24,26) 2.7364 calculate D2E/DX2 analytically ! ! R31 R(24,27) 2.709 calculate D2E/DX2 analytically ! ! R32 R(24,28) 2.7364 calculate D2E/DX2 analytically ! ! R33 R(25,26) 2.8514 calculate D2E/DX2 analytically ! ! R34 R(27,28) 2.8474 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.5583 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.3882 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 120.0535 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.7847 calculate D2E/DX2 analytically ! ! A5 A(1,2,22) 117.183 calculate D2E/DX2 analytically ! ! A6 A(3,2,22) 122.0309 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 116.9057 calculate D2E/DX2 analytically ! ! A8 A(2,3,21) 125.7266 calculate D2E/DX2 analytically ! ! A9 A(4,3,21) 117.3641 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 121.905 calculate D2E/DX2 analytically ! ! A11 A(3,4,8) 117.4017 calculate D2E/DX2 analytically ! ! A12 A(5,4,8) 120.6933 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.1083 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 119.7723 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 120.1195 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.7373 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 119.8193 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 120.4434 calculate D2E/DX2 analytically ! ! A19 A(12,11,16) 120.5583 calculate D2E/DX2 analytically ! ! A20 A(12,11,17) 120.0537 calculate D2E/DX2 analytically ! ! A21 A(16,11,17) 119.388 calculate D2E/DX2 analytically ! ! A22 A(11,12,13) 119.7371 calculate D2E/DX2 analytically ! ! A23 A(11,12,18) 119.8194 calculate D2E/DX2 analytically ! ! A24 A(13,12,18) 120.4435 calculate D2E/DX2 analytically ! ! A25 A(12,13,14) 120.1085 calculate D2E/DX2 analytically ! ! A26 A(12,13,19) 120.1195 calculate D2E/DX2 analytically ! ! A27 A(14,13,19) 119.772 calculate D2E/DX2 analytically ! ! A28 A(13,14,15) 121.905 calculate D2E/DX2 analytically ! ! A29 A(13,14,20) 120.6928 calculate D2E/DX2 analytically ! ! A30 A(15,14,20) 117.4022 calculate D2E/DX2 analytically ! ! A31 A(14,15,16) 116.9054 calculate D2E/DX2 analytically ! ! A32 A(14,15,21) 117.3642 calculate D2E/DX2 analytically ! ! A33 A(16,15,21) 125.7267 calculate D2E/DX2 analytically ! ! A34 A(11,16,15) 120.7851 calculate D2E/DX2 analytically ! ! A35 A(11,16,22) 117.1829 calculate D2E/DX2 analytically ! ! A36 A(15,16,22) 122.0307 calculate D2E/DX2 analytically ! ! A37 A(3,21,15) 122.1532 calculate D2E/DX2 analytically ! ! A38 A(3,21,23) 117.7172 calculate D2E/DX2 analytically ! ! A39 A(15,21,23) 117.7193 calculate D2E/DX2 analytically ! ! A40 A(2,22,16) 102.1426 calculate D2E/DX2 analytically ! ! A41 A(21,23,24) 175.678 calculate D2E/DX2 analytically ! ! A42 A(21,23,27) 119.7002 calculate D2E/DX2 analytically ! ! A43 A(25,23,27) 112.0792 calculate D2E/DX2 analytically ! ! A44 A(23,24,26) 125.4368 calculate D2E/DX2 analytically ! ! A45 A(23,24,28) 125.5745 calculate D2E/DX2 analytically ! ! A46 A(25,24,27) 124.8276 calculate D2E/DX2 analytically ! ! A47 A(25,24,28) 172.1202 calculate D2E/DX2 analytically ! ! A48 A(26,24,28) 108.9887 calculate D2E/DX2 analytically ! ! A49 A(23,25,26) 120.47 calculate D2E/DX2 analytically ! ! A50 A(23,27,28) 120.4438 calculate D2E/DX2 analytically ! ! A51 L(21,23,25,27,-1) 231.7794 calculate D2E/DX2 analytically ! ! A52 L(26,24,27,28,-1) 172.0409 calculate D2E/DX2 analytically ! ! A53 L(21,23,25,27,-2) 180.0024 calculate D2E/DX2 analytically ! ! A54 L(26,24,27,28,-2) 180.0027 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.1165 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,22) -179.7043 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 179.9398 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,22) 0.352 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.0892 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) 179.9402 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) 179.8541 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) -0.1165 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.2848 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,21) 179.5666 calculate D2E/DX2 analytically ! ! D11 D(22,2,3,4) 179.8522 calculate D2E/DX2 analytically ! ! D12 D(22,2,3,21) -0.8659 calculate D2E/DX2 analytically ! ! D13 D(1,2,22,16) -176.7342 calculate D2E/DX2 analytically ! ! D14 D(3,2,22,16) 3.6836 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,5) -0.2619 calculate D2E/DX2 analytically ! ! D16 D(2,3,4,8) 179.7933 calculate D2E/DX2 analytically ! ! D17 D(21,3,4,5) -179.6054 calculate D2E/DX2 analytically ! ! D18 D(21,3,4,8) 0.4498 calculate D2E/DX2 analytically ! ! D19 D(2,3,21,15) -3.0059 calculate D2E/DX2 analytically ! ! D20 D(2,3,21,23) 158.9605 calculate D2E/DX2 analytically ! ! D21 D(4,3,21,15) 176.273 calculate D2E/DX2 analytically ! ! D22 D(4,3,21,23) -21.7606 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) 0.067 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,9) -179.9316 calculate D2E/DX2 analytically ! ! D25 D(8,4,5,6) -179.99 calculate D2E/DX2 analytically ! ! D26 D(8,4,5,9) 0.0114 calculate D2E/DX2 analytically ! ! D27 D(4,5,6,1) 0.1147 calculate D2E/DX2 analytically ! ! D28 D(4,5,6,10) -179.9148 calculate D2E/DX2 analytically ! ! D29 D(9,5,6,1) -179.8867 calculate D2E/DX2 analytically ! ! D30 D(9,5,6,10) 0.0838 calculate D2E/DX2 analytically ! ! D31 D(16,11,12,13) 0.0884 calculate D2E/DX2 analytically ! ! D32 D(16,11,12,18) -179.9404 calculate D2E/DX2 analytically ! ! D33 D(17,11,12,13) -179.8549 calculate D2E/DX2 analytically ! ! D34 D(17,11,12,18) 0.1163 calculate D2E/DX2 analytically ! ! D35 D(12,11,16,15) 0.1158 calculate D2E/DX2 analytically ! ! D36 D(12,11,16,22) 179.7038 calculate D2E/DX2 analytically ! ! D37 D(17,11,16,15) -179.9405 calculate D2E/DX2 analytically ! ! D38 D(17,11,16,22) -0.3525 calculate D2E/DX2 analytically ! ! D39 D(11,12,13,14) -0.1137 calculate D2E/DX2 analytically ! ! D40 D(11,12,13,19) 179.8875 calculate D2E/DX2 analytically ! ! D41 D(18,12,13,14) 179.9152 calculate D2E/DX2 analytically ! ! D42 D(18,12,13,19) -0.0835 calculate D2E/DX2 analytically ! ! D43 D(12,13,14,15) -0.0667 calculate D2E/DX2 analytically ! ! D44 D(12,13,14,20) 179.9902 calculate D2E/DX2 analytically ! ! D45 D(19,13,14,15) 179.9321 calculate D2E/DX2 analytically ! ! D46 D(19,13,14,20) -0.0111 calculate D2E/DX2 analytically ! ! D47 D(13,14,15,16) 0.2601 calculate D2E/DX2 analytically ! ! D48 D(13,14,15,21) 179.6028 calculate D2E/DX2 analytically ! ! D49 D(20,14,15,16) -179.7949 calculate D2E/DX2 analytically ! ! D50 D(20,14,15,21) -0.4522 calculate D2E/DX2 analytically ! ! D51 D(14,15,16,11) -0.2828 calculate D2E/DX2 analytically ! ! D52 D(14,15,16,22) -179.8505 calculate D2E/DX2 analytically ! ! D53 D(21,15,16,11) -179.5638 calculate D2E/DX2 analytically ! ! D54 D(21,15,16,22) 0.8685 calculate D2E/DX2 analytically ! ! D55 D(14,15,21,3) -176.2734 calculate D2E/DX2 analytically ! ! D56 D(14,15,21,23) 21.7605 calculate D2E/DX2 analytically ! ! D57 D(16,15,21,3) 3.0045 calculate D2E/DX2 analytically ! ! D58 D(16,15,21,23) -158.9616 calculate D2E/DX2 analytically ! ! D59 D(11,16,22,2) 176.7327 calculate D2E/DX2 analytically ! ! D60 D(15,16,22,2) -3.6848 calculate D2E/DX2 analytically ! ! D61 D(3,21,23,24) -81.4334 calculate D2E/DX2 analytically ! ! D62 D(3,21,23,27) -81.3986 calculate D2E/DX2 analytically ! ! D63 D(15,21,23,24) 81.3448 calculate D2E/DX2 analytically ! ! D64 D(15,21,23,27) 81.3796 calculate D2E/DX2 analytically ! ! D65 D(3,21,25,26) -96.4868 calculate D2E/DX2 analytically ! ! D66 D(15,21,25,26) 96.4726 calculate D2E/DX2 analytically ! ! D67 D(21,23,24,26) -179.9666 calculate D2E/DX2 analytically ! ! D68 D(21,23,24,28) 0.0363 calculate D2E/DX2 analytically ! ! D69 D(27,23,25,26) 0.0013 calculate D2E/DX2 analytically ! ! D70 D(21,23,27,28) -179.9968 calculate D2E/DX2 analytically ! ! D71 D(25,23,27,28) 0.0008 calculate D2E/DX2 analytically ! ! D72 D(28,24,27,23) 179.9999 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.285844 2.639386 -0.161931 2 6 0 -4.728064 1.353527 -0.101550 3 6 0 -3.327718 1.173753 0.108996 4 6 0 -2.542401 2.351421 0.258178 5 6 0 -3.100924 3.614572 0.197764 6 6 0 -4.483649 3.765528 -0.015085 7 1 0 -6.354741 2.749963 -0.324165 8 1 0 -1.476384 2.223888 0.422204 9 1 0 -2.469046 4.489584 0.315080 10 1 0 -4.927700 4.754782 -0.064845 11 6 0 -5.333263 -2.657441 -0.095355 12 6 0 -4.551319 -3.793718 0.079908 13 6 0 -3.166059 -3.662236 0.289153 14 6 0 -2.584997 -2.408166 0.317917 15 6 0 -3.349147 -1.220746 0.139055 16 6 0 -4.752538 -1.380664 -0.067199 17 1 0 -6.404010 -2.752902 -0.254971 18 1 0 -5.013021 -4.775803 0.054942 19 1 0 -2.549912 -4.545192 0.428537 20 1 0 -1.516824 -2.295668 0.478881 21 7 0 -2.680441 -0.028518 0.193172 22 16 0 -5.822092 -0.006673 -0.306443 23 47 0 -0.192603 -0.056189 -0.241296 24 47 0 2.591485 -0.090079 -0.947228 25 47 0 1.960591 -0.050938 1.688559 26 47 0 4.677457 -0.086158 0.823753 27 47 0 0.789023 -0.099608 -2.969512 28 47 0 3.587213 -0.131346 -3.495686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402924 0.000000 3 C 2.460840 1.427451 0.000000 4 C 2.790321 2.429469 1.423334 0.000000 5 C 2.419555 2.801696 2.452940 1.382443 0.000000 6 C 1.390423 2.425894 2.840575 2.417191 1.407132 7 H 1.086779 2.155381 3.440193 3.877098 3.406947 8 H 3.876317 3.406651 2.151354 1.086076 2.150234 9 H 3.403692 3.887363 3.431402 2.140177 1.085669 10 H 2.147695 3.407306 3.926058 3.401491 2.169367 11 C 5.297457 4.056374 4.329205 5.744788 6.663888 12 C 6.479416 5.153474 5.116035 6.467632 7.549854 13 C 6.663887 5.267864 4.842043 6.045988 7.277673 14 C 5.744789 4.349600 3.664072 4.760152 6.045990 15 C 4.329204 2.930220 2.394784 3.664070 4.842042 16 C 4.056377 2.734517 2.930222 4.349602 5.267867 17 H 5.507788 4.437916 5.001466 6.421017 7.187495 18 H 7.423374 6.137946 6.183880 7.546031 8.606678 19 H 7.710521 6.310327 5.780435 6.898721 8.181603 20 H 6.242668 4.895466 3.931035 4.764027 6.125303 21 N 3.745922 2.487905 1.368031 2.384825 3.667279 22 S 2.703715 1.757562 2.790680 4.078698 4.557675 23 Ag 5.763117 4.751551 3.385914 3.401119 4.703785 24 Ag 8.373707 7.508326 6.144090 5.811257 6.887595 25 Ag 7.948143 7.065063 5.653415 5.300402 6.424747 26 Ag 10.376296 9.559953 8.135176 7.641206 8.636578 27 Ag 7.231086 6.385535 5.295868 5.246324 6.241671 28 Ag 9.875323 9.103232 7.906535 7.604459 8.509092 6 7 8 9 10 6 C 0.000000 7 H 2.151253 0.000000 8 H 3.407567 4.963083 0.000000 9 H 2.166077 4.305060 2.475930 0.000000 10 H 1.085487 2.474468 4.307461 2.501930 0.000000 11 C 6.479414 5.507793 6.242656 7.710522 7.423372 12 C 7.560145 6.799658 6.766386 8.544253 8.558006 13 C 7.549852 7.187498 6.125289 8.181605 8.606676 14 C 6.467632 6.421022 4.764014 6.898725 7.546031 15 C 5.116032 5.001470 3.931021 5.780435 6.183878 16 C 5.153475 4.437924 4.895457 6.310332 6.137947 17 H 6.799652 5.503521 7.036228 8.262113 7.653820 18 H 8.558006 7.653828 7.851010 9.611808 9.531719 19 H 8.544250 8.262116 6.853682 9.035850 9.611807 20 H 6.766398 7.036242 4.520092 6.853699 7.851022 21 N 4.205914 4.635523 2.564282 4.524687 5.291192 22 S 4.013206 2.807681 4.938776 5.643185 4.850749 23 Ag 5.750631 6.771506 2.699458 5.114273 6.752608 24 Ag 8.111233 9.406859 4.876201 6.940872 8.988293 25 Ag 7.680888 9.002269 4.311762 6.490336 8.580089 26 Ag 9.973214 11.448611 6.585387 8.501098 10.792745 27 Ag 7.174188 8.133343 4.694085 6.516459 8.042581 28 Ag 9.614521 10.826030 6.821803 8.517817 10.399455 11 12 13 14 15 11 C 0.000000 12 C 1.390424 0.000000 13 C 2.419552 1.407131 0.000000 14 C 2.790322 2.417194 1.382444 0.000000 15 C 2.460845 2.840581 2.452941 1.423334 0.000000 16 C 1.402923 2.425893 2.801690 2.429466 1.427453 17 H 1.086779 2.151256 3.406946 3.877099 3.440196 18 H 2.147697 1.085487 2.169367 3.401493 3.926064 19 H 3.403691 2.166076 1.085669 2.140175 3.431401 20 H 3.876317 3.407565 2.150228 1.086075 2.151359 21 N 3.745924 4.205918 3.667280 2.384826 1.368030 22 S 2.703716 4.013207 4.557672 4.078697 2.790681 23 Ag 5.763176 5.750714 4.703870 3.401186 3.385946 24 Ag 8.373689 8.111202 6.887544 5.811204 6.144064 25 Ag 7.948366 7.681220 6.425135 5.300713 5.653559 26 Ag 10.376453 9.973446 8.636833 7.641390 8.135261 27 Ag 7.230883 7.173887 6.241305 5.246011 5.295714 28 Ag 9.875135 9.614236 8.508752 7.604186 7.906403 16 17 18 19 20 16 C 0.000000 17 H 2.155378 0.000000 18 H 3.407306 2.474474 0.000000 19 H 3.887358 4.305061 2.501931 0.000000 20 H 3.406652 4.963083 4.307457 2.475918 0.000000 21 N 2.487907 4.635523 5.291195 4.524686 2.564293 22 S 1.757565 2.807677 4.850751 5.643182 4.938781 23 Ag 4.751584 6.771560 6.752699 5.114366 2.699534 24 Ag 7.508311 9.406847 8.988262 6.940802 4.876127 25 Ag 7.065194 9.002471 8.580461 6.490811 4.312140 26 Ag 9.560039 11.448759 10.793016 8.501415 6.585590 27 Ag 6.385407 8.133168 8.042252 6.516014 4.693721 28 Ag 9.103118 10.825863 10.399132 8.517386 6.821485 21 22 23 24 25 21 N 0.000000 22 S 3.181205 0.000000 23 Ag 2.525642 5.630084 0.000000 24 Ag 5.394210 8.438355 2.872391 0.000000 25 Ag 4.876050 8.034435 2.891472 2.710523 0.000000 26 Ag 7.385094 10.560502 4.985249 2.736361 2.851402 27 Ag 4.695189 7.127932 2.899765 2.708983 4.803391 28 Ag 7.273357 9.935886 4.988357 2.736387 5.434038 26 27 28 26 Ag 0.000000 27 Ag 5.432215 0.000000 28 Ag 4.455135 2.847408 0.000000 Stoichiometry C12H8Ag6NS(2) Framework group C1[X(C12H8Ag6NS)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.859220 0.170397 -2.648798 2 6 0 5.298584 0.062652 -1.367285 3 6 0 3.929149 -0.302537 -1.197283 4 6 0 3.177858 -0.553390 -2.379871 5 6 0 3.738994 -0.445260 -3.638674 6 6 0 5.090365 -0.079430 -3.780047 7 1 0 6.904077 0.450978 -2.751938 8 1 0 2.135890 -0.835225 -2.259728 9 1 0 3.133440 -0.643539 -4.517688 10 1 0 5.536145 0.008433 -4.765868 11 6 0 5.859232 0.172360 2.648659 12 6 0 5.090376 -0.076608 3.780098 13 6 0 3.738992 -0.442490 3.638999 14 6 0 3.177845 -0.551542 2.380281 15 6 0 3.929142 -0.301613 1.197501 16 6 0 5.298584 0.063681 1.367231 17 1 0 6.904096 0.452991 2.751582 18 1 0 5.536163 0.011969 4.765851 19 1 0 3.133430 -0.640091 4.518162 20 1 0 2.135865 -0.833424 2.260364 21 7 0 3.283137 -0.445019 0.000163 22 16 0 6.348433 0.405879 -0.000158 23 47 0 0.762016 -0.293975 0.000049 24 47 0 -2.084135 0.093397 0.000005 25 47 0 -1.159564 -2.454563 0.000584 26 47 0 -3.956862 -1.901737 0.000412 27 47 0 -0.521499 2.306260 -0.000571 28 47 0 -3.361362 2.513419 -0.000568 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1457472 0.0537735 0.0478934 General basis read from cards: (5D, 7F) ====================================================================================================== Pseudopotential Parameters ====================================================================================================== Center Atomic Valence Angular Power Number Number Electrons Momentum of R Exponent Coefficient SO-Coeffient ====================================================================================================== 1 6 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 6 No pseudopotential on this center. 7 1 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 6 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 6 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 7 No pseudopotential on this center. 22 16 No pseudopotential on this center. 23 47 19 F and up 0 568.7006237 -0.05879300 0.00000000 1 162.3579066 -20.11451460 0.00000000 2 51.1025755 -104.27331140 0.00000000 2 16.9205822 -40.45397870 0.00000000 2 6.1669596 -3.44200090 0.00000000 S - F 0 76.0974658 2.98615270 0.00000000 1 15.3327359 35.15764600 0.00000000 2 18.7715345 450.18099060 0.00000000 2 13.3663294 -866.02483080 0.00000000 2 9.8236948 523.11101760 0.00000000 P - F 0 56.3318043 4.96406710 0.00000000 1 69.0609098 21.50282190 0.00000000 2 19.2717998 546.02754530 0.00000000 2 12.5770654 -600.38225560 0.00000000 2 8.7956670 348.29492890 0.00000000 D - F 0 53.4641078 3.04674860 0.00000000 1 40.1975457 23.36567050 0.00000000 2 11.9086073 777.25401170 0.00000000 2 9.7528183 -1238.86024230 0.00000000 2 8.1788997 608.06771210 0.00000000 24 47 19 F and up 0 568.7006237 -0.05879300 0.00000000 1 162.3579066 -20.11451460 0.00000000 2 51.1025755 -104.27331140 0.00000000 2 16.9205822 -40.45397870 0.00000000 2 6.1669596 -3.44200090 0.00000000 S - F 0 76.0974658 2.98615270 0.00000000 1 15.3327359 35.15764600 0.00000000 2 18.7715345 450.18099060 0.00000000 2 13.3663294 -866.02483080 0.00000000 2 9.8236948 523.11101760 0.00000000 P - F 0 56.3318043 4.96406710 0.00000000 1 69.0609098 21.50282190 0.00000000 2 19.2717998 546.02754530 0.00000000 2 12.5770654 -600.38225560 0.00000000 2 8.7956670 348.29492890 0.00000000 D - F 0 53.4641078 3.04674860 0.00000000 1 40.1975457 23.36567050 0.00000000 2 11.9086073 777.25401170 0.00000000 2 9.7528183 -1238.86024230 0.00000000 2 8.1788997 608.06771210 0.00000000 25 47 19 F and up 0 568.7006237 -0.05879300 0.00000000 1 162.3579066 -20.11451460 0.00000000 2 51.1025755 -104.27331140 0.00000000 2 16.9205822 -40.45397870 0.00000000 2 6.1669596 -3.44200090 0.00000000 S - F 0 76.0974658 2.98615270 0.00000000 1 15.3327359 35.15764600 0.00000000 2 18.7715345 450.18099060 0.00000000 2 13.3663294 -866.02483080 0.00000000 2 9.8236948 523.11101760 0.00000000 P - F 0 56.3318043 4.96406710 0.00000000 1 69.0609098 21.50282190 0.00000000 2 19.2717998 546.02754530 0.00000000 2 12.5770654 -600.38225560 0.00000000 2 8.7956670 348.29492890 0.00000000 D - F 0 53.4641078 3.04674860 0.00000000 1 40.1975457 23.36567050 0.00000000 2 11.9086073 777.25401170 0.00000000 2 9.7528183 -1238.86024230 0.00000000 2 8.1788997 608.06771210 0.00000000 26 47 19 F and up 0 568.7006237 -0.05879300 0.00000000 1 162.3579066 -20.11451460 0.00000000 2 51.1025755 -104.27331140 0.00000000 2 16.9205822 -40.45397870 0.00000000 2 6.1669596 -3.44200090 0.00000000 S - F 0 76.0974658 2.98615270 0.00000000 1 15.3327359 35.15764600 0.00000000 2 18.7715345 450.18099060 0.00000000 2 13.3663294 -866.02483080 0.00000000 2 9.8236948 523.11101760 0.00000000 P - F 0 56.3318043 4.96406710 0.00000000 1 69.0609098 21.50282190 0.00000000 2 19.2717998 546.02754530 0.00000000 2 12.5770654 -600.38225560 0.00000000 2 8.7956670 348.29492890 0.00000000 D - F 0 53.4641078 3.04674860 0.00000000 1 40.1975457 23.36567050 0.00000000 2 11.9086073 777.25401170 0.00000000 2 9.7528183 -1238.86024230 0.00000000 2 8.1788997 608.06771210 0.00000000 27 47 19 F and up 0 568.7006237 -0.05879300 0.00000000 1 162.3579066 -20.11451460 0.00000000 2 51.1025755 -104.27331140 0.00000000 2 16.9205822 -40.45397870 0.00000000 2 6.1669596 -3.44200090 0.00000000 S - F 0 76.0974658 2.98615270 0.00000000 1 15.3327359 35.15764600 0.00000000 2 18.7715345 450.18099060 0.00000000 2 13.3663294 -866.02483080 0.00000000 2 9.8236948 523.11101760 0.00000000 P - F 0 56.3318043 4.96406710 0.00000000 1 69.0609098 21.50282190 0.00000000 2 19.2717998 546.02754530 0.00000000 2 12.5770654 -600.38225560 0.00000000 2 8.7956670 348.29492890 0.00000000 D - F 0 53.4641078 3.04674860 0.00000000 1 40.1975457 23.36567050 0.00000000 2 11.9086073 777.25401170 0.00000000 2 9.7528183 -1238.86024230 0.00000000 2 8.1788997 608.06771210 0.00000000 28 47 19 F and up 0 568.7006237 -0.05879300 0.00000000 1 162.3579066 -20.11451460 0.00000000 2 51.1025755 -104.27331140 0.00000000 2 16.9205822 -40.45397870 0.00000000 2 6.1669596 -3.44200090 0.00000000 S - F 0 76.0974658 2.98615270 0.00000000 1 15.3327359 35.15764600 0.00000000 2 18.7715345 450.18099060 0.00000000 2 13.3663294 -866.02483080 0.00000000 2 9.8236948 523.11101760 0.00000000 P - F 0 56.3318043 4.96406710 0.00000000 1 69.0609098 21.50282190 0.00000000 2 19.2717998 546.02754530 0.00000000 2 12.5770654 -600.38225560 0.00000000 2 8.7956670 348.29492890 0.00000000 D - F 0 53.4641078 3.04674860 0.00000000 1 40.1975457 23.36567050 0.00000000 2 11.9086073 777.25401170 0.00000000 2 9.7528183 -1238.86024230 0.00000000 2 8.1788997 608.06771210 0.00000000 ====================================================================================================== There are 462 symmetry adapted cartesian basis functions of A symmetry. There are 436 symmetry adapted basis functions of A symmetry. 436 basis functions, 830 primitive gaussians, 462 cartesian basis functions 109 alpha electrons 108 beta electrons nuclear repulsion energy 2672.0955610479 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11476 NPrTT= 53019 LenC2= 10392 LenP2D= 32196. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 436 RedAO= T EigKep= 1.53D-06 NBF= 436 NBsUse= 433 1.00D-06 EigRej= 5.88D-07 NBFU= 433 Defaulting to unpruned grid for atomic number 47. Initial guess from the checkpoint file: "E:\yb\fensaiqin\6ag\6ag.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7719 S= 0.5109 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 47. SCF Done: E(UB3LYP) = -1789.84926640 A.U. after 2 cycles NFock= 2 Conv=0.37D-08 -V/T= 2.4499 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7719 S= 0.5109 <L.S>= 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7719, after 0.7504 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 433 NBasis= 436 NAE= 109 NBE= 108 NFC= 0 NFV= 0 NROrb= 433 NOA= 109 NOB= 108 NVA= 324 NVB= 325 **** Warning!!: The largest alpha MO coefficient is 0.15744265D+03 **** Warning!!: The smallest alpha delta epsilon is 0.72358108D-01 **** Warning!!: The largest beta MO coefficient is 0.15813572D+03 **** Warning!!: The smallest beta delta epsilon is 0.26882353D-01 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Defaulting to unpruned grid for atomic number 47. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 2.35D-12 3.33D-08 XBig12= 1.15D+04 8.86D+01. AX will form 3 AO Fock derivatives at one time. Defaulting to unpruned grid for atomic number 47. 3 vectors produced by pass 1 Test12= 2.35D-12 3.33D-08 XBig12= 3.74D+03 2.72D+01. 3 vectors produced by pass 2 Test12= 2.35D-12 3.33D-08 XBig12= 1.64D+03 1.07D+01. 3 vectors produced by pass 3 Test12= 2.35D-12 3.33D-08 XBig12= 1.50D+03 8.59D+00. 3 vectors produced by pass 4 Test12= 2.35D-12 3.33D-08 XBig12= 8.53D+02 7.42D+00. 3 vectors produced by pass 5 Test12= 2.35D-12 3.33D-08 XBig12= 2.72D+02 3.49D+00. 3 vectors produced by pass 6 Test12= 2.35D-12 3.33D-08 XBig12= 7.89D+01 1.98D+00. 3 vectors produced by pass 7 Test12= 2.35D-12 3.33D-08 XBig12= 5.16D+01 2.08D+00. 3 vectors produced by pass 8 Test12= 2.35D-12 3.33D-08 XBig12= 1.25D+01 1.21D+00. 3 vectors produced by pass 9 Test12= 2.35D-12 3.33D-08 XBig12= 7.42D+00 7.90D-01. 3 vectors produced by pass 10 Test12= 2.35D-12 3.33D-08 XBig12= 2.49D+00 4.30D-01. 3 vectors produced by pass 11 Test12= 2.35D-12 3.33D-08 XBig12= 9.59D-01 1.52D-01. 3 vectors produced by pass 12 Test12= 2.35D-12 3.33D-08 XBig12= 2.04D-01 6.79D-02. 3 vectors produced by pass 13 Test12= 2.35D-12 3.33D-08 XBig12= 5.51D-02 4.83D-02. 3 vectors produced by pass 14 Test12= 2.35D-12 3.33D-08 XBig12= 9.21D-03 1.91D-02. 3 vectors produced by pass 15 Test12= 2.35D-12 3.33D-08 XBig12= 1.75D-03 7.99D-03. 3 vectors produced by pass 16 Test12= 2.35D-12 3.33D-08 XBig12= 6.71D-04 4.84D-03. 3 vectors produced by pass 17 Test12= 2.35D-12 3.33D-08 XBig12= 1.29D-04 2.50D-03. 3 vectors produced by pass 18 Test12= 2.35D-12 3.33D-08 XBig12= 1.32D-05 7.29D-04. 3 vectors produced by pass 19 Test12= 2.35D-12 3.33D-08 XBig12= 2.98D-06 2.92D-04. 3 vectors produced by pass 20 Test12= 2.35D-12 3.33D-08 XBig12= 8.27D-07 1.46D-04. 3 vectors produced by pass 21 Test12= 2.35D-12 3.33D-08 XBig12= 9.84D-08 6.61D-05. 3 vectors produced by pass 22 Test12= 2.35D-12 3.33D-08 XBig12= 6.38D-09 2.65D-05. 3 vectors produced by pass 23 Test12= 2.35D-12 3.33D-08 XBig12= 5.85D-10 4.12D-06. 3 vectors produced by pass 24 Test12= 2.35D-12 3.33D-08 XBig12= 1.80D-10 1.93D-06. 2 vectors produced by pass 25 Test12= 2.35D-12 3.33D-08 XBig12= 2.98D-11 5.84D-07. 2 vectors produced by pass 26 Test12= 2.35D-12 3.33D-08 XBig12= 2.92D-11 1.33D-06. 2 vectors produced by pass 27 Test12= 2.35D-12 3.33D-08 XBig12= 5.25D-12 1.72D-07. 1 vectors produced by pass 28 Test12= 2.35D-12 3.33D-08 XBig12= 1.63D-12 1.50D-07. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 82 with 3 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11476 NPrTT= 53019 LenC2= 10392 LenP2D= 32196. LDataN: DoStor=T MaxTD1= 6 Len= 172 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 2 passes. PxScal for G2LodP: IOpCl= 1 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 95266 ScalPx= 6.63D+01 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Defaulting to unpruned grid for atomic number 47. PxScal for G2LodP: IOpCl= 1 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 95266 ScalPx= 6.63D+01 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 87. Will reuse 3 saved solutions. 84 vectors produced by pass 0 Test12= 8.09D-14 1.15D-09 XBig12= 8.31D-01 2.35D-01. AX will form 42 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 8.09D-14 1.15D-09 XBig12= 1.88D-01 6.53D-02. 81 vectors produced by pass 2 Test12= 8.09D-14 1.15D-09 XBig12= 4.82D-03 1.16D-02. 81 vectors produced by pass 3 Test12= 8.09D-14 1.15D-09 XBig12= 6.37D-05 1.09D-03. 81 vectors produced by pass 4 Test12= 8.09D-14 1.15D-09 XBig12= 4.74D-07 9.31D-05. 81 vectors produced by pass 5 Test12= 8.09D-14 1.15D-09 XBig12= 4.09D-09 4.48D-06. 81 vectors produced by pass 6 Test12= 8.09D-14 1.15D-09 XBig12= 6.12D-11 7.28D-07. 80 vectors produced by pass 7 Test12= 8.09D-14 1.15D-09 XBig12= 1.37D-11 3.34D-07. 80 vectors produced by pass 8 Test12= 8.09D-14 1.15D-09 XBig12= 8.31D-13 7.72D-08. 80 vectors produced by pass 9 Test12= 8.09D-14 1.15D-09 XBig12= 3.02D-13 4.03D-08. 76 vectors produced by pass 10 Test12= 8.09D-14 1.15D-09 XBig12= 2.89D-13 3.37D-08. 71 vectors produced by pass 11 Test12= 8.09D-14 1.15D-09 XBig12= 1.59D-13 2.29D-08. 1 vectors produced by pass 12 Test12= 8.09D-14 1.15D-09 XBig12= 3.52D-16 1.15D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 961 with 87 vectors. Isotropic polarizability for W= 0.000000 644.68 Bohr**3. Spurious integrated density or basis function: NE= 217 NElCor= 0 El error=1.96D-03 rel=5.10D-06 Tolerance=1.00D-03 Shell 75 absolute error=1.22D-02 Tolerance=1.20D-02 Shell 75 signed error=1.22D-02 Tolerance=1.00D-01 Inaccurate quadrature in CalDSu. Error termination via Lnk1e in E:\gs09\G09W\l1002.exe at Thu Apr 23 02:05:55 2015. Job cpu time: 0 days 16 hours 58 minutes 5.0 seconds. File lengths (MBytes): RWF= 2251 Int= 0 D2E= 0 Chk= 18 Scr= 1 输入文件 %chk=E:\yb\fensaiqin\6ag\6ag.chk # b3lyp/gen geom=check guess=read extrabasis pseudo=read freq=raman f6ag 0 2 C H N S 6-31++g(d,p) **** ag 0 lanl2dz **** ag 0 lanl2dz 谢谢指导。 |
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sculhf
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5楼2015-04-23 12:20:17
sculhf
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2楼2015-04-23 10:31:15
sculhf
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3楼2015-04-23 10:32:41
4楼2015-04-23 12:15:11
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