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13014275273新虫 (小有名气)
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[求助]
高斯09计算出现错误，求助
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在用高斯09优化结构时出现的错误 输入文件为：%chk=C:\G09W\Scratch\1113.chk #p opt b3lyp/lanl2dz geom=connectivity 1113 0 2 Co -0.03083960 0.03125010 -0.03973585 O 0.45896972 1.94218213 0.37463305 O -0.49014310 -1.88051340 -0.21589454 N -2.05858218 0.20828789 0.00708447 O -2.12516746 -3.41978446 0.28299168 C -1.74493289 -2.24203027 0.12037987 O 0.95285094 -3.84880125 -0.96748458 O 2.21405896 3.41023453 0.60847351 C 1.76986091 2.25282893 0.46932715 O -0.75454640 3.22639575 -1.40021046 C -2.62741842 -1.04427101 0.22896272 C -3.09115459 1.08415520 0.07123102 C 2.62042209 1.03407667 0.34557434 C 3.05101574 -1.07686842 -0.04279687 N -3.94159847 -1.01914171 0.46838057 N 3.06223871 -2.39853627 -0.31372506 H 0.27319308 -3.13556831 -0.71750182 H 0.62722399 -4.74030997 -0.74911798 N 3.95094497 0.99297308 0.44267497 N -3.06991647 2.42188271 -0.15074312 H -0.22051786 2.87700351 -0.58139205 H -0.45673030 4.10698947 -1.69186637 N -4.22492124 0.35226008 0.36747457 N 4.21401943 -0.35777540 0.19681130 H 3.95805869 -2.86463122 -0.37877765 H 2.22122263 -2.98437697 -0.55197462 H -3.88625638 2.98368695 0.03797366 H -2.26058601 2.84815511 -0.63167958 H -5.17868741 0.66462197 0.46895595 H 5.16840219 -0.68438147 0.20931174 O 0.00446661 0.70884259 -2.03766525 H -0.33498501 1.64055217 -2.12485058 H 0.03957074 0.21766438 -2.88529648 O -0.16237795 -0.09636309 2.14258230 H 0.01568372 0.81166448 2.47025446 H 0.28956424 -0.78551102 2.67043593 N 2.01450994 -0.19476448 0.05671495 1 2 1.0 3 1.0 4 1.0 31 1.0 34 1.0 37 1.0 2 9 1.0 21 0.0 3 6 1.0 17 0.0 4 11 1.0 12 1.0 5 6 1.0 6 11 1.0 7 17 1.0 18 1.0 8 9 1.0 9 13 1.0 10 21 1.0 22 1.0 11 15 1.0 12 20 1.0 23 1.0 13 19 1.0 37 1.0 14 16 1.0 24 1.0 37 1.0 15 23 1.0 16 25 1.0 26 1.0 17 18 19 24 1.0 20 27 1.0 28 1.0 21 22 23 29 1.0 24 30 1.0 25 26 27 28 29 30 31 32 1.0 33 1.0 32 33 34 35 1.0 36 1.0 35 36 37输出文件出现的错误为： GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Near-zero distance in Tors. Error termination via Lnk1e in C:\G09W\l103.exe at Fri Jul 13 18:30:34 2018. 该如何解决这样的问题，求答案，谢谢 |
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2楼2018-07-13 21:17:52
13014275273
新虫 (小有名气)
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- 专业: 药物分析
3楼2018-07-13 21:23:16
13014275273
新虫 (小有名气)
- 应助: 0 (幼儿园)
- 金币: 302.1
- 散金: 60
- 红花: 1
- 帖子: 170
- 在线: 45.9小时
- 虫号: 5051791
- 注册: 2016-09-23
- 专业: 药物分析
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****************************************** %chk=C:\G09W\Scratch\1113.chk -------------------------------------- #p opt b3lyp/lanl2dz geom=connectivity -------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=6,6=3,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=6,6=3,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; Leave Link 1 at Fri Jul 13 17:55:01 2018, MaxMem= 0 cpu: 0.0 (Enter C:\G09W\l101.exe) ---- 1113 ---- Charge = 0 Multiplicity = 2 Symbolic Z-Matrix: Co -0.03084 0.03125 -0.03974 O 0.45897 1.94218 0.37463 O -0.49014 -1.88051 -0.21589 N -2.05858 0.20829 0.00708 O -2.12517 -3.41978 0.28299 C -1.74493 -2.24203 0.12038 O 0.95285 -3.8488 -0.96748 O 2.21406 3.41023 0.60847 C 1.76986 2.25283 0.46933 O -0.75455 3.2264 -1.40021 C -2.62742 -1.04427 0.22896 C -3.09115 1.08416 0.07123 C 2.62042 1.03408 0.34557 C 3.05102 -1.07687 -0.0428 N -3.9416 -1.01914 0.46838 N 3.06224 -2.39854 -0.31373 H 0.27319 -3.13557 -0.7175 H 0.62722 -4.74031 -0.74912 N 3.95094 0.99297 0.44267 N -3.06992 2.42188 -0.15074 H -0.22052 2.877 -0.58139 H -0.45673 4.10699 -1.69187 N -4.22492 0.35226 0.36747 N 4.21402 -0.35778 0.19681 H 3.95806 -2.86463 -0.37878 H 2.22122 -2.98438 -0.55197 H -3.88626 2.98369 0.03797 H -2.26059 2.84816 -0.63168 H -5.17869 0.66462 0.46896 H 5.1684 -0.68438 0.20931 O 0.00447 0.70884 -2.03767 H -0.33499 1.64055 -2.12485 H 0.03957 0.21766 -2.8853 O -0.16238 -0.09636 2.14258 H 0.01568 0.81166 2.47025 H 0.28956 -0.78551 2.67044 N 2.01451 -0.19476 0.05671 Add atom 17 valence 3 ND= 0 dihedral 3 3 7 17 NAtoms= 37 NQM= 0 NQMF= 0 NMMI= 37 NMMIF= 0 NMic= 0 NMicF= 0. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 4 5 6 7 8 9 10 IAtWgt= 59 16 16 14 16 12 16 16 12 16 AtmWgt= 58.9331978 15.9949146 15.9949146 14.0030740 15.9949146 12.0000000 15.9949146 15.9949146 12.0000000 15.9949146 NucSpn= 7 0 0 2 0 0 0 0 0 0 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 42.0000000 0.0000000 0.0000000 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 4.6270000 0.0000000 0.0000000 0.4037610 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 Atom 11 12 13 14 15 16 17 18 19 20 IAtWgt= 12 12 12 12 14 14 1 1 14 14 AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 14.0030740 1.0078250 1.0078250 14.0030740 14.0030740 NucSpn= 0 0 0 0 2 2 1 1 2 2 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 2.0440000 2.0440000 0.0000000 0.0000000 2.0440000 2.0440000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.4037610 0.4037610 2.7928460 2.7928460 0.4037610 0.4037610 Atom 21 22 23 24 25 26 27 28 29 30 IAtWgt= 1 1 14 14 1 1 1 1 1 1 AtmWgt= 1.0078250 1.0078250 14.0030740 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 1 1 2 2 1 1 1 1 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 2.0440000 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 0.4037610 0.4037610 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 Atom 31 32 33 34 35 36 37 IAtWgt= 16 1 1 16 1 1 14 AtmWgt= 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 14.0030740 NucSpn= 0 1 1 0 1 1 2 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.0440000 NMagM= 0.0000000 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 0.4037610 Leave Link 101 at Fri Jul 13 17:55:02 2018, MaxMem= 33554432 cpu: 0.0 (Enter C:\G09W\l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.0158 estimate D2E/DX2 ! ! R2 R(1,3) 1.974 estimate D2E/DX2 ! ! R3 R(1,4) 2.036 estimate D2E/DX2 ! ! R4 R(1,31) 2.11 estimate D2E/DX2 ! ! R5 R(1,34) 2.19 estimate D2E/DX2 ! ! R6 R(1,37) 2.0601 estimate D2E/DX2 ! ! R7 R(2,9) 1.3505 estimate D2E/DX2 ! ! R8 R(2,21) 1.4999 estimate D2E/DX2 ! ! R9 R(3,6) 1.3484 estimate D2E/DX2 ! ! R10 R(3,17) 1.5522 estimate D2E/DX2 ! ! R11 R(4,11) 1.3935 estimate D2E/DX2 ! ! R12 R(4,12) 1.3555 estimate D2E/DX2 ! ! R13 R(5,6) 1.2482 estimate D2E/DX2 ! ! R14 R(6,11) 1.4917 estimate D2E/DX2 ! ! R15 R(7,17) 1.0164 estimate D2E/DX2 ! ! R16 R(7,18) 0.9739 estimate D2E/DX2 ! ! R17 R(7,26) 1.5902 estimate D2E/DX2 ! ! R18 R(8,9) 1.2475 estimate D2E/DX2 ! ! R19 R(9,13) 1.4914 estimate D2E/DX2 ! ! R20 R(10,21) 1.0381 estimate D2E/DX2 ! ! R21 R(10,22) 0.9743 estimate D2E/DX2 ! ! R22 R(10,28) 1.7326 estimate D2E/DX2 ! ! R23 R(10,32) 1.7933 estimate D2E/DX2 ! ! R24 R(11,15) 1.336 estimate D2E/DX2 ! ! R25 R(12,20) 1.3562 estimate D2E/DX2 ! ! R26 R(12,23) 1.3816 estimate D2E/DX2 ! ! R27 R(13,19) 1.3347 estimate D2E/DX2 ! ! R28 R(13,37) 1.4002 estimate D2E/DX2 ! ! R29 R(14,16) 1.3492 estimate D2E/DX2 ! ! R30 R(14,24) 1.3882 estimate D2E/DX2 ! ! R31 R(14,37) 1.3647 estimate D2E/DX2 ! ! R32 R(15,23) 1.404 estimate D2E/DX2 ! ! R33 R(16,25) 1.0119 estimate D2E/DX2 ! ! R34 R(16,26) 1.0523 estimate D2E/DX2 ! ! R35 R(19,24) 1.3979 estimate D2E/DX2 ! ! R36 R(20,27) 1.0088 estimate D2E/DX2 ! ! R37 R(20,28) 1.0335 estimate D2E/DX2 ! ! R38 R(23,29) 1.0087 estimate D2E/DX2 ! ! R39 R(24,30) 1.0088 estimate D2E/DX2 ! ! R40 R(31,32) 0.9954 estimate D2E/DX2 ! ! R41 R(31,33) 0.9803 estimate D2E/DX2 ! ! R42 R(34,35) 0.9816 estimate D2E/DX2 ! ! R43 R(34,36) 0.9787 estimate D2E/DX2 ! ! A1 A(2,1,4) 98.9079 estimate D2E/DX2 ! ! A2 A(2,1,31) 83.4625 estimate D2E/DX2 ! ! A3 A(2,1,34) 82.2409 estimate D2E/DX2 ! ! A4 A(2,1,37) 81.5543 estimate D2E/DX2 ! ! A5 A(3,1,4) 81.6357 estimate D2E/DX2 ! ! A6 A(3,1,31) 103.3205 estimate D2E/DX2 ! ! A7 A(3,1,34) 91.061 estimate D2E/DX2 ! ! A8 A(3,1,37) 97.4082 estimate D2E/DX2 ! ! A9 A(4,1,31) 90.6025 estimate D2E/DX2 ! ! A10 A(4,1,34) 85.5454 estimate D2E/DX2 ! ! A11 A(31,1,34) 164.4255 estimate D2E/DX2 ! ! A12 A(31,1,37) 93.6093 estimate D2E/DX2 ! ! A13 A(34,1,37) 90.3774 estimate D2E/DX2 ! ! A14 A(1,2,9) 117.9261 estimate D2E/DX2 ! ! A15 A(1,2,21) 110.472 estimate D2E/DX2 ! ! A16 A(9,2,21) 109.942 estimate D2E/DX2 ! ! A17 A(1,3,6) 116.9944 estimate D2E/DX2 ! ! A18 A(1,3,17) 134.2231 estimate D2E/DX2 ! ! A19 A(6,3,17) 108.7493 estimate D2E/DX2 ! ! A20 A(1,4,11) 109.3942 estimate D2E/DX2 ! ! A21 A(1,4,12) 144.6797 estimate D2E/DX2 ! ! A22 A(11,4,12) 105.2075 estimate D2E/DX2 ! ! A23 A(3,6,5) 124.6741 estimate D2E/DX2 ! ! A24 A(3,6,11) 110.6949 estimate D2E/DX2 ! ! A25 A(5,6,11) 124.6044 estimate D2E/DX2 ! ! A26 A(17,7,18) 111.3226 estimate D2E/DX2 ! ! A27 A(17,7,26) 95.0279 estimate D2E/DX2 ! ! A28 A(18,7,26) 134.887 estimate D2E/DX2 ! ! A29 A(2,9,8) 124.5309 estimate D2E/DX2 ! ! A30 A(2,9,13) 111.0879 estimate D2E/DX2 ! ! A31 A(8,9,13) 124.3587 estimate D2E/DX2 ! ! A32 A(21,10,22) 112.5238 estimate D2E/DX2 ! ! A33 A(21,10,28) 91.3644 estimate D2E/DX2 ! ! A34 A(21,10,32) 84.3036 estimate D2E/DX2 ! ! A35 A(22,10,28) 126.5709 estimate D2E/DX2 ! ! A36 A(22,10,32) 127.3581 estimate D2E/DX2 ! ! A37 A(28,10,32) 100.9266 estimate D2E/DX2 ! ! A38 A(4,11,6) 117.9478 estimate D2E/DX2 ! ! A39 A(4,11,15) 114.4039 estimate D2E/DX2 ! ! A40 A(6,11,15) 127.5936 estimate D2E/DX2 ! ! A41 A(4,12,20) 128.1465 estimate D2E/DX2 ! ! A42 A(4,12,23) 107.0351 estimate D2E/DX2 ! ! A43 A(20,12,23) 124.7834 estimate D2E/DX2 ! ! A44 A(9,13,19) 125.9923 estimate D2E/DX2 ! ! A45 A(9,13,37) 119.1772 estimate D2E/DX2 ! ! A46 A(19,13,37) 114.7939 estimate D2E/DX2 ! ! A47 A(16,14,24) 122.3526 estimate D2E/DX2 ! ! A48 A(16,14,37) 130.8554 estimate D2E/DX2 ! ! A49 A(24,14,37) 106.792 estimate D2E/DX2 ! ! A50 A(11,15,23) 101.7703 estimate D2E/DX2 ! ! A51 A(14,16,25) 118.1305 estimate D2E/DX2 ! ! A52 A(14,16,26) 125.7462 estimate D2E/DX2 ! ! A53 A(25,16,26) 115.884 estimate D2E/DX2 ! ! A54 A(13,19,24) 101.804 estimate D2E/DX2 ! ! A55 A(12,20,27) 120.4004 estimate D2E/DX2 ! ! A56 A(12,20,28) 119.6891 estimate D2E/DX2 ! ! A57 A(27,20,28) 119.4117 estimate D2E/DX2 ! ! A58 A(2,21,10) 161.0079 estimate D2E/DX2 ! ! A59 A(12,23,15) 111.5464 estimate D2E/DX2 ! ! A60 A(12,23,29) 129.3036 estimate D2E/DX2 ! ! A61 A(15,23,29) 119.0807 estimate D2E/DX2 ! ! A62 A(14,24,19) 111.9144 estimate D2E/DX2 ! ! A63 A(14,24,30) 128.8307 estimate D2E/DX2 ! ! A64 A(19,24,30) 119.2547 estimate D2E/DX2 ! ! A65 A(1,31,32) 112.1974 estimate D2E/DX2 ! ! A66 A(1,31,33) 131.1812 estimate D2E/DX2 ! ! A67 A(32,31,33) 113.9195 estimate D2E/DX2 ! ! A68 A(10,32,31) 150.7002 estimate D2E/DX2 ! ! A69 A(1,34,35) 105.5356 estimate D2E/DX2 ! ! A70 A(1,34,36) 123.4191 estimate D2E/DX2 ! ! A71 A(35,34,36) 112.8029 estimate D2E/DX2 ! ! A72 A(1,37,13) 110.0604 estimate D2E/DX2 ! ! A73 A(1,37,14) 145.2454 estimate D2E/DX2 ! ! A74 A(13,37,14) 104.6933 estimate D2E/DX2 ! ! A75 L(2,1,3,4,-1) 180.5436 estimate D2E/DX2 ! ! A76 L(4,1,37,2,-1) 180.4621 estimate D2E/DX2 ! ! A77 L(3,17,7,14,-1) 167.549 estimate D2E/DX2 ! ! A78 L(7,26,16,1,-1) 179.7266 estimate D2E/DX2 ! ! A79 L(10,28,20,1,-1) 167.9291 estimate D2E/DX2 ! ! A80 L(2,1,3,4,-2) 186.8531 estimate D2E/DX2 ! ! A81 L(4,1,37,2,-2) 175.7649 estimate D2E/DX2 ! ! A82 L(3,17,7,14,-2) 177.6686 estimate D2E/DX2 ! ! A83 L(7,26,16,1,-2) 182.1203 estimate D2E/DX2 ! ! A84 L(10,28,20,1,-2) 182.1715 estimate D2E/DX2 ! ! D1 D(4,1,2,9) 178.4826 estimate D2E/DX2 ! ! D2 D(4,1,2,21) -53.9332 estimate D2E/DX2 ! ! D3 D(31,1,2,9) -91.9327 estimate D2E/DX2 ! ! D4 D(31,1,2,21) 35.6515 estimate D2E/DX2 ! ! D5 D(34,1,2,9) 94.262 estimate D2E/DX2 ! ! D6 D(34,1,2,21) -138.1538 estimate D2E/DX2 ! ! D7 D(37,1,2,9) 2.7176 estimate D2E/DX2 ! ! D8 D(37,1,2,21) 130.3018 estimate D2E/DX2 ! ! D9 D(9,2,3,6) 159.1036 estimate D2E/DX2 ! ! D10 D(9,2,3,17) -18.2871 estimate D2E/DX2 ! ! D11 D(21,2,3,6) -70.831 estimate D2E/DX2 ! ! D12 D(21,2,3,17) 111.7783 estimate D2E/DX2 ! ! D13 D(4,1,3,6) -16.9723 estimate D2E/DX2 ! ! D14 D(4,1,3,17) 160.6516 estimate D2E/DX2 ! ! D15 D(31,1,3,6) -105.6034 estimate D2E/DX2 ! ! D16 D(31,1,3,17) 72.0204 estimate D2E/DX2 ! ! D17 D(34,1,3,6) 68.3678 estimate D2E/DX2 ! ! D18 D(34,1,3,17) -114.0083 estimate D2E/DX2 ! ! D19 D(37,1,3,6) 158.8864 estimate D2E/DX2 ! ! D20 D(37,1,3,17) -23.4897 estimate D2E/DX2 ! ! D21 D(2,1,4,11) -158.5252 estimate D2E/DX2 ! ! D22 D(2,1,4,12) 9.3919 estimate D2E/DX2 ! ! D23 D(3,1,4,11) 14.6216 estimate D2E/DX2 ! ! D24 D(3,1,4,12) -177.4612 estimate D2E/DX2 ! ! D25 D(31,1,4,11) 117.9977 estimate D2E/DX2 ! ! D26 D(31,1,4,12) -74.0851 estimate D2E/DX2 ! ! D27 D(34,1,4,11) -77.1105 estimate D2E/DX2 ! ! D28 D(34,1,4,12) 90.8066 estimate D2E/DX2 ! ! D29 D(1,3,7,18) 163.0724 estimate D2E/DX2 ! ! D30 D(1,3,7,26) 22.8528 estimate D2E/DX2 ! ! D31 D(3,3,7,17) 180.0 estimate D2E/DX2 ! ! D32 D(6,3,7,18) -15.9663 estimate D2E/DX2 ! ! D33 D(6,3,7,26) -156.1859 estimate D2E/DX2 ! ! D34 D(11,4,37,13) -157.6608 estimate D2E/DX2 ! ! D35 D(11,4,37,14) 18.1885 estimate D2E/DX2 ! ! D36 D(12,4,37,13) 6.6843 estimate D2E/DX2 ! ! D37 D(12,4,37,14) -177.4664 estimate D2E/DX2 ! ! D38 D(2,1,31,32) -36.0812 estimate D2E/DX2 ! ! D39 D(2,1,31,33) 164.0662 estimate D2E/DX2 ! ! D40 D(3,1,31,32) 144.3625 estimate D2E/DX2 ! ! D41 D(3,1,31,33) -15.49 estimate D2E/DX2 ! ! D42 D(4,1,31,32) 62.816 estimate D2E/DX2 ! ! D43 D(4,1,31,33) -97.0365 estimate D2E/DX2 ! ! D44 D(34,1,31,32) -12.614 estimate D2E/DX2 ! ! D45 D(34,1,31,33) -172.4665 estimate D2E/DX2 ! ! D46 D(37,1,31,32) -117.1438 estimate D2E/DX2 ! ! D47 D(37,1,31,33) 83.0037 estimate D2E/DX2 ! ! D48 D(2,1,34,35) 2.8576 estimate D2E/DX2 ! ! D49 D(2,1,34,36) -128.8537 estimate D2E/DX2 ! ! D50 D(3,1,34,35) -178.3022 estimate D2E/DX2 ! ! D51 D(3,1,34,36) 49.9864 estimate D2E/DX2 ! ! D52 D(4,1,34,35) -96.777 estimate D2E/DX2 ! ! D53 D(4,1,34,36) 131.5116 estimate D2E/DX2 ! ! D54 D(31,1,34,35) -20.6763 estimate D2E/DX2 ! ! D55 D(31,1,34,36) -152.3876 estimate D2E/DX2 ! ! D56 D(37,1,34,35) 84.2811 estimate D2E/DX2 ! ! D57 D(37,1,34,36) -47.4302 estimate D2E/DX2 ! ! D58 D(2,1,37,13) 0.097 estimate D2E/DX2 ! ! D59 D(2,1,37,14) 179.6797 estimate D2E/DX2 ! ! D60 D(3,1,37,13) -173.1206 estimate D2E/DX2 ! ! D61 D(3,1,37,14) 6.4621 estimate D2E/DX2 ! ! D62 D(31,1,37,13) 82.9338 estimate D2E/DX2 ! ! D63 D(31,1,37,14) -97.4835 estimate D2E/DX2 ! ! D64 D(34,1,37,13) -82.0016 estimate D2E/DX2 ! ! D65 D(34,1,37,14) 97.5811 estimate D2E/DX2 ! ! D66 D(1,2,9,8) 173.7103 estimate D2E/DX2 ! ! D67 D(1,2,9,13) -4.6252 estimate D2E/DX2 ! ! D68 D(21,2,9,8) 45.8738 estimate D2E/DX2 ! ! D69 D(21,2,9,13) -132.4617 estimate D2E/DX2 ! ! D70 D(1,2,21,10) -11.4773 estimate D2E/DX2 ! ! D71 D(9,2,21,10) 120.3773 estimate D2E/DX2 ! ! D72 D(1,3,6,5) -167.267 estimate D2E/DX2 ! ! D73 D(1,3,6,11) 14.538 estimate D2E/DX2 ! ! D74 D(17,3,6,5) 14.531 estimate D2E/DX2 ! ! D75 D(17,3,6,11) -163.664 estimate D2E/DX2 ! ! D76 D(1,4,11,6) -11.5704 estimate D2E/DX2 ! ! D77 D(1,4,11,15) 170.9144 estimate D2E/DX2 ! ! D78 D(12,4,11,6) 175.6342 estimate D2E/DX2 ! ! D79 D(12,4,11,15) -1.881 estimate D2E/DX2 ! ! D80 D(1,4,12,20) 15.7647 estimate D2E/DX2 ! ! D81 D(1,4,12,23) -166.3286 estimate D2E/DX2 ! ! D82 D(11,4,12,20) -176.0421 estimate D2E/DX2 ! ! D83 D(11,4,12,23) 1.8646 estimate D2E/DX2 ! ! D84 D(3,6,11,4) -1.1932 estimate D2E/DX2 ! ! D85 D(3,6,11,15) 175.9508 estimate D2E/DX2 ! ! D86 D(5,6,11,4) -179.3898 estimate D2E/DX2 ! ! D87 D(5,6,11,15) -2.2458 estimate D2E/DX2 ! ! D88 D(17,7,16,14) -11.9503 estimate D2E/DX2 ! ! D89 D(17,7,16,25) 175.3339 estimate D2E/DX2 ! ! D90 D(18,7,16,14) -139.6281 estimate D2E/DX2 ! ! D91 D(18,7,16,25) 47.656 estimate D2E/DX2 ! ! D92 D(2,9,13,19) -177.5044 estimate D2E/DX2 ! ! D93 D(2,9,13,37) 4.8154 estimate D2E/DX2 ! ! D94 D(8,9,13,19) 4.1567 estimate D2E/DX2 ! ! D95 D(8,9,13,37) -173.5235 estimate D2E/DX2 ! ! D96 D(21,10,20,12) -61.3538 estimate D2E/DX2 ! ! D97 D(21,10,20,27) 126.1551 estimate D2E/DX2 ! ! D98 D(22,10,20,12) 179.4456 estimate D2E/DX2 ! ! D99 D(22,10,20,27) 6.9545 estimate D2E/DX2 ! ! D100 D(32,10,20,12) 22.7377 estimate D2E/DX2 ! ! D101 D(32,10,20,27) -149.7534 estimate D2E/DX2 ! ! D102 D(22,10,21,2) -147.4734 estimate D2E/DX2 ! ! D103 D(28,10,21,2) 81.6009 estimate D2E/DX2 ! ! D104 D(32,10,21,2) -19.245 estimate D2E/DX2 ! ! D105 D(21,10,32,31) 13.7802 estimate D2E/DX2 ! ! D106 D(22,10,32,31) 127.8703 estimate D2E/DX2 ! ! D107 D(28,10,32,31) -76.5128 estimate D2E/DX2 ! ! D108 D(4,11,15,23) 1.0075 estimate D2E/DX2 ! ! D109 D(6,11,15,23) -176.2221 estimate D2E/DX2 ! ! D110 D(4,12,20,27) -172.5353 estimate D2E/DX2 ! ! D111 D(4,12,20,28) 15.6134 estimate D2E/DX2 ! ! D112 D(23,12,20,27) 9.9019 estimate D2E/DX2 ! ! D113 D(23,12,20,28) -161.9494 estimate D2E/DX2 ! ! D114 D(4,12,23,15) -1.3842 estimate D2E/DX2 ! ! D115 D(4,12,23,29) -178.28 estimate D2E/DX2 ! ! D116 D(20,12,23,15) 176.6114 estimate D2E/DX2 ! ! D117 D(20,12,23,29) -0.2844 estimate D2E/DX2 ! ! D118 D(9,13,19,24) -177.696 estimate D2E/DX2 ! ! D119 D(37,13,19,24) 0.073 estimate D2E/DX2 ! ! D120 D(9,13,37,1) -2.6725 estimate D2E/DX2 ! ! D121 D(9,13,37,14) 177.5734 estimate D2E/DX2 ! ! D122 D(19,13,37,1) 179.3949 estimate D2E/DX2 ! ! D123 D(19,13,37,14) -0.3592 estimate D2E/DX2 ! ! D124 D(24,14,16,25) -2.4991 estimate D2E/DX2 ! ! D125 D(24,14,16,26) -176.6279 estimate D2E/DX2 ! ! D126 D(37,14,16,25) 177.4923 estimate D2E/DX2 ! ! D127 D(37,14,16,26) 3.3636 estimate D2E/DX2 ! ! D128 D(16,14,24,19) 179.5175 estimate D2E/DX2 ! ! D129 D(16,14,24,30) -0.3135 estimate D2E/DX2 ! ! D130 D(37,14,24,19) -0.4758 estimate D2E/DX2 ! ! D131 D(37,14,24,30) 179.6932 estimate D2E/DX2 ! ! D132 D(16,14,37,1) 0.8903 estimate D2E/DX2 ! ! D133 D(16,14,37,13) -179.5149 estimate D2E/DX2 ! ! D134 D(24,14,37,1) -179.1172 estimate D2E/DX2 ! ! D135 D(24,14,37,13) 0.4776 estimate D2E/DX2 ! ! D136 D(11,15,23,12) 0.242 estimate D2E/DX2 ! ! D137 D(11,15,23,29) 177.4937 estimate D2E/DX2 ! ! D138 D(13,19,24,14) 0.247 estimate D2E/DX2 ! ! D139 D(13,19,24,30) -179.9039 estimate D2E/DX2 ! ! D140 D(1,31,32,10) 17.5516 estimate D2E/DX2 ! ! D141 D(33,31,32,10) -178.923 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 222 maximum allowed number of steps= 222. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Jul 13 17:55:02 2018, MaxMem= 33554432 cpu: 0.0 (Enter C:\G09W\l202.exe) |
4楼2018-07-13 21:24:47
13014275273
新虫 (小有名气)
- 应助: 0 (幼儿园)
- 金币: 302.1
- 散金: 60
- 红花: 1
- 帖子: 170
- 在线: 45.9小时
- 虫号: 5051791
- 注册: 2016-09-23
- 专业: 药物分析
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Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 27 0 -0.030840 0.031250 -0.039736 2 8 0 0.458970 1.942182 0.374633 3 8 0 -0.490143 -1.880513 -0.215895 4 7 0 -2.058582 0.208288 0.007084 5 8 0 -2.125167 -3.419784 0.282992 6 6 0 -1.744933 -2.242030 0.120380 7 8 0 0.952851 -3.848801 -0.967485 8 8 0 2.214059 3.410235 0.608474 9 6 0 1.769861 2.252829 0.469327 10 8 0 -0.754546 3.226396 -1.400210 11 6 0 -2.627418 -1.044271 0.228963 12 6 0 -3.091155 1.084155 0.071231 13 6 0 2.620422 1.034077 0.345574 14 6 0 3.051016 -1.076868 -0.042797 15 7 0 -3.941598 -1.019142 0.468381 16 7 0 3.062239 -2.398536 -0.313725 17 1 0 0.273193 -3.135568 -0.717502 18 1 0 0.627224 -4.740310 -0.749118 19 7 0 3.950945 0.992973 0.442675 20 7 0 -3.069916 2.421883 -0.150743 21 1 0 -0.220518 2.877004 -0.581392 22 1 0 -0.456730 4.106989 -1.691866 23 7 0 -4.224921 0.352260 0.367475 24 7 0 4.214019 -0.357775 0.196811 25 1 0 3.958059 -2.864631 -0.378778 26 1 0 2.221223 -2.984377 -0.551975 27 1 0 -3.886256 2.983687 0.037974 28 1 0 -2.260586 2.848155 -0.631680 29 1 0 -5.178687 0.664622 0.468956 30 1 0 5.168402 -0.684381 0.209312 31 8 0 0.004467 0.708843 -2.037665 32 1 0 -0.334985 1.640552 -2.124851 33 1 0 0.039571 0.217664 -2.885296 34 8 0 -0.162378 -0.096363 2.142582 35 1 0 0.015684 0.811664 2.470254 36 1 0 0.289564 -0.785511 2.670436 37 7 0 2.014510 -0.194764 0.056715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Co 0.000000 2 O 2.015757 0.000000 3 O 1.974039 3.982780 0.000000 4 N 2.035995 3.078888 2.621605 0.000000 5 O 4.049692 5.952886 2.300336 3.639158 0.000000 6 C 2.851588 4.735976 1.348433 2.472907 1.248249 7 O 4.108913 5.964955 2.553679 5.145725 3.349917 8 O 4.108197 2.300043 5.998692 5.373043 8.098394 9 C 2.904665 1.350520 4.760427 4.364721 6.883641 10 O 3.547337 2.504375 5.249098 3.576306 6.991672 11 C 2.823325 4.297198 2.337765 1.393452 2.428629 12 C 3.238279 3.664921 3.954360 1.355531 4.611230 13 C 2.860649 2.344648 4.299500 4.763358 6.508565 14 C 3.275022 4.000952 3.635329 5.268976 5.691069 15 N 4.081120 5.305019 3.622532 2.294587 3.016103 16 N 3.942850 5.108100 3.591286 5.755107 5.320545 17 H 3.252774 5.197194 1.552242 4.140480 2.614173 18 H 4.868681 6.778409 3.116292 5.681023 3.222530 19 N 4.124590 3.619326 5.330469 6.076174 7.511130 20 N 3.868260 3.599885 5.016980 2.438792 5.933444 21 H 2.903047 1.499859 4.779148 3.293452 6.635088 22 H 4.418435 3.129747 6.166831 4.544473 7.958396 23 N 4.226013 4.946386 4.390235 2.200826 4.317919 24 N 4.269206 4.407020 4.961673 6.300949 7.040498 25 H 4.940889 5.993055 4.558675 6.766956 6.144247 26 H 3.798444 5.313673 2.946688 5.368648 4.447230 27 H 4.856661 4.480967 5.937885 3.323280 6.645744 28 H 3.641033 3.037999 5.066325 2.723550 6.335774 29 H 5.211551 5.781370 5.378586 3.186946 5.103033 30 H 5.254167 5.394898 5.799195 7.284714 7.789995 31 O 2.110000 2.747159 3.204411 2.947495 5.192914 32 H 2.651426 2.639842 4.008253 3.093108 5.882981 33 H 2.852529 3.711738 3.436372 3.573262 5.287265 34 O 2.190000 2.769004 2.975405 2.872064 4.284361 35 H 2.628928 2.422024 3.836545 3.276255 5.222310 36 H 2.848647 3.569274 3.184003 3.687122 4.297699 37 N 2.060058 2.662202 3.031394 4.093286 5.252512 6 7 8 9 10 6 C 0.000000 7 O 3.323131 0.000000 8 O 6.918089 7.534447 0.000000 9 C 5.716581 6.321537 1.247502 0.000000 10 O 5.761662 7.291150 3.589042 3.288713 0.000000 11 C 1.491710 4.702681 6.589882 5.501337 4.939681 12 C 3.588626 6.462737 5.817608 5.015351 3.494864 13 C 5.462592 5.324229 2.424948 1.491350 4.386849 14 C 4.938153 3.597354 4.610720 3.604235 5.902792 15 N 2.538090 5.833037 7.584927 6.582291 5.627923 16 N 4.829269 2.642004 5.942363 4.890666 6.883906 17 H 2.360781 1.016429 6.955049 5.716940 6.480504 18 H 3.553105 0.973912 8.413826 7.189869 8.111819 19 N 6.558365 5.866847 2.981177 2.518943 5.525039 20 N 4.856045 7.494745 5.428964 4.882265 2.751245 21 H 5.387099 6.838297 2.761753 2.335640 1.038135 22 H 6.727091 8.112105 3.593069 3.614744 0.974270 23 N 3.597463 6.800026 7.132304 6.289670 4.840338 24 N 6.250230 4.917120 4.285698 3.586563 6.331146 25 H 5.758550 3.216588 6.587119 5.629910 7.768692 26 H 4.090664 1.590171 6.499057 5.354915 6.938905 27 H 5.648024 8.432722 6.141764 5.719430 3.454691 28 H 5.171216 7.435601 4.677217 4.220324 1.732588 29 H 4.512295 7.747910 7.887367 7.127743 5.443298 30 H 7.087198 5.400859 5.064914 4.499433 7.277779 31 O 4.052802 4.776697 4.379711 3.433005 2.705647 32 H 4.701432 5.755955 4.135270 3.396324 1.793331 33 H 4.274183 4.587835 5.208391 4.288275 3.447980 34 O 3.346292 4.999704 4.505238 3.471604 4.893135 35 H 4.236358 5.866538 3.879645 3.026186 4.626519 36 H 3.572592 4.801891 5.055655 4.033320 5.809968 37 N 4.281210 3.940570 3.652434 2.494156 4.636231 11 12 13 14 15 11 C 0.000000 12 C 2.184062 0.000000 13 C 5.645614 5.718381 0.000000 14 C 5.685027 6.512241 2.189140 0.000000 15 N 1.336047 2.303224 6.876838 7.011511 0.000000 16 N 5.873733 7.081072 3.523167 1.349198 7.181097 17 H 3.699036 5.454081 4.901587 3.522750 4.863131 18 H 5.020960 6.958714 6.206024 4.449097 6.016937 19 N 6.889913 7.052478 1.334694 2.308636 8.145030 20 N 3.514855 1.356185 5.878120 7.051150 3.603303 21 H 4.671856 3.446850 3.510924 5.160050 5.488935 22 H 5.910749 4.380209 4.802377 6.472719 6.564160 23 N 2.126382 1.381614 6.879250 7.426304 1.403993 24 N 6.875870 7.447181 2.121069 1.388195 8.186896 25 H 6.859415 8.092393 4.184959 2.032660 8.156475 26 H 5.280454 6.720319 4.136777 2.141590 6.548560 27 H 4.224405 2.059494 6.799446 8.038680 4.026282 28 H 4.003280 2.072589 5.298127 6.630664 4.357972 29 H 3.080079 2.166099 7.808830 8.427496 2.089366 30 H 7.804148 8.447903 3.076340 2.168163 9.119830 31 O 3.890736 3.764462 3.553707 4.055826 4.983736 32 H 4.243108 3.567748 3.899390 4.815010 5.177497 33 H 4.289979 4.392414 4.214955 4.338712 5.350378 34 O 3.261425 3.776487 3.500158 4.007889 4.235207 35 H 3.931142 3.934718 3.368738 4.369808 4.797857 36 H 3.812681 4.656262 3.761486 3.882285 4.775601 37 N 4.722164 5.263426 1.400221 1.364681 6.026964 16 17 18 19 20 16 N 0.000000 17 H 2.912907 0.000000 18 H 3.406284 1.643634 0.000000 19 N 3.586680 5.649489 6.733352 0.000000 20 N 7.801688 6.510212 8.082320 7.189327 0.000000 21 H 6.219281 6.034343 7.666177 4.690350 2.917476 22 H 7.523582 7.344169 8.963171 5.803530 3.470358 23 N 7.818799 5.794407 7.122104 8.201278 2.426092 24 N 2.398323 4.907363 5.741645 1.397919 7.804038 25 H 1.011914 3.710307 3.840545 3.944103 8.797253 26 H 1.052274 1.960887 2.379705 4.449784 7.575274 27 H 8.796227 7.437543 8.980598 8.096200 1.008786 28 H 7.480730 6.498642 8.120224 6.571077 1.033452 29 H 8.826573 6.750713 8.025310 9.135573 2.814055 30 H 2.765469 5.552510 6.163720 2.085708 8.811834 31 O 4.688043 4.073640 5.633955 4.669851 3.993346 32 H 5.579923 5.016158 6.598022 5.037930 3.462286 33 H 4.753315 3.999760 5.430479 5.193780 4.690978 34 O 4.661716 4.196019 5.527354 4.582113 4.478246 35 H 5.228521 5.080231 6.446919 4.430602 4.356990 36 H 4.381186 4.123246 5.239065 4.640219 5.434385 37 N 2.468111 3.504272 4.820364 2.304228 5.721999 21 22 23 24 25 21 H 0.000000 22 H 1.673862 0.000000 23 N 4.828035 5.704221 0.000000 24 N 5.543872 6.731800 8.470478 0.000000 25 H 7.104078 8.355720 8.824196 2.584791 0.000000 26 H 6.349704 7.665394 7.316509 3.380970 1.749553 27 H 3.719225 4.001975 2.673513 8.763850 9.793354 28 H 2.040892 2.441834 3.329627 7.272201 8.448161 29 H 5.530037 6.230243 1.008731 9.452106 9.831297 30 H 6.507621 7.629799 9.451675 1.008798 2.562083 31 O 2.621502 3.446691 4.878480 4.883738 5.581444 32 H 1.980954 2.507112 4.796143 5.484238 6.463410 33 H 3.528131 4.098468 5.365121 5.220780 5.580119 34 O 4.032905 5.697176 4.456066 4.796584 5.567635 35 H 3.692420 5.329690 4.755572 4.915502 6.097086 36 H 4.924285 6.597211 5.194106 4.658661 5.203681 37 N 3.852050 5.260195 6.271069 2.209987 3.330949 26 27 28 29 30 26 H 0.000000 27 H 8.559622 0.000000 28 H 7.356045 1.763408 0.000000 29 H 8.313613 2.689644 3.807168 0.000000 30 H 3.815154 9.770922 8.268975 10.437887 0.000000 31 O 4.556441 4.961947 3.418175 5.757620 5.801397 32 H 5.513448 4.369594 2.719523 5.580477 6.414117 33 H 4.522949 5.622144 4.158003 6.219405 6.057656 34 O 4.613330 5.270992 4.557323 5.342610 5.700923 35 H 5.329934 5.085156 4.353239 5.568510 5.822416 36 H 4.353188 6.210812 5.532699 6.070517 5.465384 37 N 2.862721 6.702384 5.292418 7.256072 3.195316 31 32 33 34 35 31 O 0.000000 32 H 0.995445 0.000000 33 H 0.980289 1.656255 0.000000 34 O 4.260359 4.610602 5.041722 0.000000 35 H 4.509106 4.682415 5.388444 0.981626 0.000000 36 H 4.947786 5.410233 5.651108 0.978676 1.632805 37 N 3.040265 3.694285 3.567340 3.016516 3.291410 36 37 36 H 0.000000 37 N 3.186841 0.000000 Stoichiometry C6H14CoN8O8(2) Framework group C1[X(C6H14CoN8O8)] Deg. of freedom 105 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 27 0 -0.029331 -0.019884 0.036987 2 8 0 0.460494 -1.931871 -0.372472 3 8 0 -0.488598 1.892333 0.208240 4 7 0 -2.057070 -0.196960 -0.009837 5 8 0 -2.123451 3.430410 -0.294872 6 6 0 -1.743299 2.253053 -0.129218 7 8 0 0.954308 3.862447 0.955202 8 8 0 2.215577 -3.400574 -0.602236 9 6 0 1.771394 -2.242805 -0.466096 10 8 0 -0.753464 -3.211574 1.405324 11 6 0 -2.625808 1.055059 -0.234986 12 6 0 -3.089663 -1.072946 -0.072010 13 6 0 2.621976 -1.023779 -0.345218 14 6 0 3.052568 1.088118 0.037944 15 7 0 -3.939936 1.029380 -0.474631 16 7 0 3.063783 2.410462 0.305553 17 1 0 0.274678 3.148615 0.706862 18 1 0 0.628765 4.753417 0.734524 19 7 0 3.952522 -0.982972 -0.442128 20 7 0 -3.068527 -2.410112 0.153328 21 1 0 -0.219241 -2.864261 0.585748 22 1 0 -0.455747 -4.091444 1.699257 23 7 0 -4.223335 -0.341753 -0.370342 24 7 0 4.215596 0.368380 -0.199600 25 1 0 3.959607 2.876684 0.369633 26 1 0 2.222738 2.996932 0.542145 27 1 0 -3.884847 -2.972357 -0.034157 28 1 0 -2.259319 -2.835207 0.635513 29 1 0 -5.177091 -0.654332 -0.471249 30 1 0 5.169994 0.694916 -0.212710 31 8 0 0.005508 -0.692457 2.036620 32 1 0 -0.334000 -1.623931 2.126070 33 1 0 0.040444 -0.199152 2.883022 34 8 0 -0.160382 0.102251 -2.145674 35 1 0 0.017716 -0.806604 -2.471025 36 1 0 0.291703 0.790053 -2.675158 37 7 0 2.016049 0.205807 -0.059580 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3140390 0.2193008 0.1474380 Leave Link 202 at Fri Jul 13 17:55:03 2018, MaxMem= 33554432 cpu: 0.0 (Enter C:\G09W\l301.exe) Standard basis: LANL2DZ (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Ernie: 1 primitive shells out of 404 were deleted. There are 248 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 248 basis functions, 658 primitive gaussians, 250 cartesian basis functions 94 alpha electrons 93 beta electrons nuclear repulsion energy 2513.7078757530 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Leave Link 301 at Fri Jul 13 17:55:03 2018, MaxMem= 33554432 cpu: 0.0 (Enter C:\G09W\l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10731 NPrTT= 82079 LenC2= 10062 LenP2D= 43159. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 248 RedAO= T NBF= 248 NBsUse= 248 1.00D-06 NBFU= 248 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. NRdTot= 2426 NPtTot= 312050 NUsed= 323350 NTot= 323366 NSgBfM= 250 250 250 250 250 NAtAll= 37 37. Leave Link 302 at Fri Jul 13 17:55:07 2018, MaxMem= 33554432 cpu: 3.0 (Enter C:\G09W\l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Jul 13 17:55:07 2018, MaxMem= 33554432 cpu: 0.0 (Enter C:\G09W\l401.exe) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.30D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Harris En= -1421.88290544754 Initial guess orbital symmetries: |
5楼2018-07-13 21:27:45
13014275273
新虫 (小有名气)
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Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 2-A. Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000 Leave Link 401 at Fri Jul 13 17:55:57 2018, MaxMem= 33554432 cpu: 50.0 (Enter C:\G09W\l502.exe) UHF open shell SCF: 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. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 323041 words used for storage of precomputed grid. IEnd= 531786 IEndB= 531786 NGot= 33554432 MDV= 33102037 LenX= 33102037 LenY= 33039096 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 0 IOpCl= 1 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. E= -1421.31033366254 DIIS: error= 3.69D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1421.31033366254 IErMin= 1 ErrMin= 3.69D-02 ErrMax= 3.69D-02 EMaxC= 1.00D-01 BMatC= 2.95D+00 BMatP= 2.95D+00 IDIUse=3 WtCom= 6.31D-01 WtEn= 3.69D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.157 Goal= None Shift= 0.000 Gap= 0.239 Goal= None Shift= 0.000 GapD= 0.157 DampG=1.000 DampE=0.250 DampFc=0.2500 IDamp=-1. Damping current iteration by 2.50D-01 RMSDP=1.03D-02 MaxDP=3.70D-01 OVMax= 3.99D-01 Cycle 2 Pass 1 IDiag 1: RMSU= 1.83D-03 CP: 9.97D-01 E= -1421.52022173621 Delta-E= -0.209888073673 Rises=F Damp=T DIIS: error= 1.52D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1421.52022173621 IErMin= 2 ErrMin= 1.52D-02 ErrMax= 1.52D-02 EMaxC= 1.00D-01 BMatC= 3.90D-01 BMatP= 2.95D+00 IDIUse=3 WtCom= 8.48D-01 WtEn= 1.52D-01 Coeff-Com: -0.355D+00 0.136D+01 Coeff-En: 0.458D-02 0.995D+00 Coeff: -0.301D+00 0.130D+01 Gap= 0.231 Goal= None Shift= 0.000 Gap= 0.316 Goal= None Shift= 0.000 RMSDP=3.92D-03 MaxDP=1.01D-01 DE=-2.10D-01 OVMax= 3.30D-01 Cycle 3 Pass 1 IDiag 1: RMSU= 2.59D-03 CP: 9.93D-01 1.43D+00 E= -1421.61645652093 Delta-E= -0.096234784722 Rises=F Damp=F DIIS: error= 6.47D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1421.61645652093 IErMin= 2 ErrMin= 1.52D-02 ErrMax= 6.47D-02 EMaxC= 1.00D-01 BMatC= 1.56D+00 BMatP= 3.90D-01 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.385D+00 0.615D+00 Coeff: 0.000D+00 0.385D+00 0.615D+00 Gap= 0.411 Goal= None Shift= 0.000 Gap= 0.400 Goal= None Shift= 0.000 RMSDP=8.33D-03 MaxDP=7.39D-01 DE=-9.62D-02 OVMax= 9.06D-01 Cycle 4 Pass 1 IDiag 1: RMSU= 4.12D-03 CP: 9.78D-01 1.77D+00 -1.76D-01 E= -1416.15434320175 Delta-E= 5.462113319179 Rises=F Damp=F DIIS: error= 1.12D-01 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -1421.61645652093 IErMin= 2 ErrMin= 1.52D-02 ErrMax= 1.12D-01 EMaxC= 1.00D-01 BMatC= 1.86D+01 BMatP= 3.90D-01 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 1 forward-backward iterations Coeff-En: 0.415D-01 0.000D+00 0.831D+00 0.128D+00 Coeff: 0.415D-01 0.000D+00 0.831D+00 0.128D+00 Gap= -0.007 Goal= None Shift= 0.000 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=6.73D-03 MaxDP=6.83D-01 DE= 5.46D+00 OVMax= 9.13D-01 Cycle 5 Pass 1 IDiag 1: RMSU= 1.44D-03 CP: 9.97D-01 1.52D+00 -5.73D-02 9.08D-02 E= -1421.71100668056 Delta-E= -5.556663478807 Rises=F Damp=F DIIS: error= 2.69D-02 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1421.71100668056 IErMin= 2 ErrMin= 1.52D-02 ErrMax= 2.69D-02 EMaxC= 1.00D-01 BMatC= 1.15D+00 BMatP= 3.90D-01 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.000D+00 0.444D+00 0.000D+00 0.556D+00 Coeff: 0.000D+00 0.000D+00 0.444D+00 0.000D+00 0.556D+00 Gap= 0.183 Goal= None Shift= 0.000 Gap= 0.245 Goal= None Shift= 0.000 RMSDP=2.31D-03 MaxDP=1.03D-01 DE=-5.56D+00 OVMax= 1.70D-01 Cycle 6 Pass 1 IDiag 1: RMSU= 8.68D-04 CP: 9.96D-01 1.46D+00 3.54D-01 2.63D-02 4.59D-01 E= -1421.93595922769 Delta-E= -0.224952547124 Rises=F Damp=F DIIS: error= 7.41D-03 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1421.93595922769 IErMin= 6 ErrMin= 7.41D-03 ErrMax= 7.41D-03 EMaxC= 1.00D-01 BMatC= 1.11D-01 BMatP= 3.90D-01 IDIUse=3 WtCom= 9.26D-01 WtEn= 7.41D-02 Coeff-Com: -0.692D-01 0.225D+00 0.210D+00-0.698D-02 0.250D+00 0.391D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.238D-01 0.976D+00 Coeff: -0.641D-01 0.208D+00 0.195D+00-0.646D-02 0.233D+00 0.435D+00 Gap= 0.165 Goal= None Shift= 0.000 Gap= 0.166 Goal= None Shift= 0.000 RMSDP=1.00D-03 MaxDP=6.28D-02 DE=-2.25D-01 OVMax= 7.32D-02 Cycle 7 Pass 1 IDiag 1: RMSU= 4.89D-04 CP: 9.96D-01 1.47D+00 3.49D-01 4.20D-02 5.94D-01 CP: 4.63D-01 E= -1421.95124970734 Delta-E= -0.015290479657 Rises=F Damp=F DIIS: error= 4.98D-03 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1421.95124970734 IErMin= 7 ErrMin= 4.98D-03 ErrMax= 4.98D-03 EMaxC= 1.00D-01 BMatC= 4.35D-02 BMatP= 1.11D-01 IDIUse=3 WtCom= 9.50D-01 WtEn= 4.98D-02 Coeff-Com: -0.585D-02 0.102D-01 0.173D-02-0.170D-02 0.279D-01 0.386D+00 Coeff-Com: 0.582D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.319D+00 Coeff-En: 0.681D+00 Coeff: -0.556D-02 0.966D-02 0.164D-02-0.162D-02 0.265D-01 0.382D+00 Coeff: 0.587D+00 Gap= 0.159 Goal= None Shift= 0.000 Gap= 0.167 Goal= None Shift= 0.000 RMSDP=4.53D-04 MaxDP=2.20D-02 DE=-1.53D-02 OVMax= 2.66D-02 Cycle 8 Pass 1 IDiag 1: RMSU= 1.95D-04 CP: 9.96D-01 1.46D+00 3.38D-01 3.62D-02 5.46D-01 CP: 6.63D-01 6.63D-01 E= -1421.95927244984 Delta-E= -0.008022742502 Rises=F Damp=F DIIS: error= 1.24D-03 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1421.95927244984 IErMin= 8 ErrMin= 1.24D-03 ErrMax= 1.24D-03 EMaxC= 1.00D-01 BMatC= 4.42D-03 BMatP= 4.35D-02 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.24D-02 Coeff-Com: 0.358D-02-0.126D-01-0.146D-01 0.699D-03-0.406D-02 0.223D+00 Coeff-Com: 0.391D+00 0.412D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.428D-01 0.957D+00 Coeff: 0.354D-02-0.124D-01-0.144D-01 0.690D-03-0.401D-02 0.220D+00 Coeff: 0.387D+00 0.419D+00 Gap= 0.160 Goal= None Shift= 0.000 Gap= 0.169 Goal= None Shift= 0.000 RMSDP=1.56D-04 MaxDP=6.65D-03 DE=-8.02D-03 OVMax= 6.93D-03 Cycle 9 Pass 1 IDiag 1: RMSU= 5.13D-05 CP: 9.96D-01 1.46D+00 3.39D-01 3.83D-02 5.52D-01 CP: 6.86D-01 7.29D-01 5.39D-01 E= -1421.96027545988 Delta-E= -0.001003010034 Rises=F Damp=F DIIS: error= 3.47D-04 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1421.96027545988 IErMin= 9 ErrMin= 3.47D-04 ErrMax= 3.47D-04 EMaxC= 1.00D-01 BMatC= 2.83D-04 BMatP= 4.42D-03 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.47D-03 Coeff-Com: 0.158D-02-0.663D-02-0.999D-02 0.585D-03-0.329D-02 0.115D+00 Coeff-Com: 0.198D+00 0.254D+00 0.451D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.158D-02-0.661D-02-0.995D-02 0.583D-03-0.328D-02 0.115D+00 Coeff: 0.197D+00 0.253D+00 0.453D+00 Gap= 0.160 Goal= None Shift= 0.000 Gap= 0.169 Goal= None Shift= 0.000 RMSDP=4.00D-05 MaxDP=2.16D-03 DE=-1.00D-03 OVMax= 2.66D-03 Cycle 10 Pass 1 IDiag 1: RMSU= 2.36D-05 CP: 9.96D-01 1.46D+00 3.37D-01 3.85D-02 5.53D-01 CP: 6.96D-01 7.29D-01 5.42D-01 7.38D-01 E= -1421.96033628214 Delta-E= -0.000060822260 Rises=F Damp=F DIIS: error= 2.60D-04 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1421.96033628214 IErMin=10 ErrMin= 2.60D-04 ErrMax= 2.60D-04 EMaxC= 1.00D-01 BMatC= 5.40D-05 BMatP= 2.83D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.60D-03 Coeff-Com: -0.242D-03-0.190D-02-0.432D-02 0.182D-03-0.333D-03 0.300D-01 Coeff-Com: 0.420D-01 0.725D-01 0.293D+00 0.569D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.241D-03-0.189D-02-0.431D-02 0.182D-03-0.332D-03 0.300D-01 Coeff: 0.419D-01 0.723D-01 0.292D+00 0.570D+00 Gap= 0.160 Goal= None Shift= 0.000 Gap= 0.169 Goal= None Shift= 0.000 RMSDP=2.33D-05 MaxDP=2.20D-03 DE=-6.08D-05 OVMax= 3.27D-03 Cycle 11 Pass 1 IDiag 1: RMSU= 1.38D-05 CP: 9.96D-01 1.46D+00 3.35D-01 3.86D-02 5.54D-01 CP: 7.00D-01 7.31D-01 5.57D-01 8.94D-01 1.12D+00 E= -1421.96035435163 Delta-E= -0.000018069487 Rises=F Damp=F DIIS: error= 1.01D-04 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1421.96035435163 IErMin=11 ErrMin= 1.01D-04 ErrMax= 1.01D-04 EMaxC= 1.00D-01 BMatC= 1.05D-05 BMatP= 5.40D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.01D-03 Coeff-Com: -0.991D-03 0.144D-02-0.773D-03 0.554D-04 0.235D-03-0.531D-02 Coeff-Com: -0.162D-01-0.753D-02 0.949D-01 0.354D+00 0.580D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.990D-03 0.144D-02-0.772D-03 0.554D-04 0.235D-03-0.531D-02 Coeff: -0.161D-01-0.752D-02 0.948D-01 0.354D+00 0.580D+00 Gap= 0.160 Goal= None Shift= 0.000 Gap= 0.170 Goal= None Shift= 0.000 RMSDP=1.80D-05 MaxDP=2.19D-03 DE=-1.81D-05 OVMax= 2.99D-03 Cycle 12 Pass 1 IDiag 1: RMSU= 8.36D-06 CP: 9.96D-01 1.46D+00 3.35D-01 3.88D-02 5.54D-01 CP: 7.03D-01 7.32D-01 5.64D-01 9.95D-01 1.43D+00 CP: 1.33D+00 E= -1421.96036371028 Delta-E= -0.000009358656 Rises=F Damp=F DIIS: error= 9.38D-05 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1421.96036371028 IErMin=12 ErrMin= 9.38D-05 ErrMax= 9.38D-05 EMaxC= 1.00D-01 BMatC= 4.03D-06 BMatP= 1.05D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.491D-03 0.874D-03 0.191D-03-0.908D-06 0.250D-03-0.762D-02 Coeff-Com: -0.151D-01-0.144D-01 0.328D-02 0.900D-01 0.339D+00 0.604D+00 Coeff: -0.491D-03 0.874D-03 0.191D-03-0.908D-06 0.250D-03-0.762D-02 Coeff: -0.151D-01-0.144D-01 0.328D-02 0.900D-01 0.339D+00 0.604D+00 Gap= 0.160 Goal= None Shift= 0.000 Gap= 0.170 Goal= None Shift= 0.000 RMSDP=1.60D-05 MaxDP=2.08D-03 DE=-9.36D-06 OVMax= 2.79D-03 Cycle 13 Pass 1 IDiag 1: RMSU= 4.16D-06 CP: 9.96D-01 1.46D+00 3.35D-01 3.88D-02 5.53D-01 CP: 7.04D-01 7.34D-01 5.70D-01 1.08D+00 1.71D+00 CP: 1.82D+00 1.46D+00 E= -1421.96037101582 Delta-E= -0.000007305541 Rises=F Damp=F DIIS: error= 8.26D-05 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1421.96037101582 IErMin=13 ErrMin= 8.26D-05 ErrMax= 8.26D-05 EMaxC= 1.00D-01 BMatC= 2.70D-06 BMatP= 4.03D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.386D-03-0.523D-03 0.521D-03-0.184D-04 0.485D-04-0.782D-03 Coeff-Com: 0.262D-02-0.800D-03-0.563D-01-0.155D+00-0.154D+00 0.374D+00 Coeff-Com: 0.990D+00 Coeff: 0.386D-03-0.523D-03 0.521D-03-0.184D-04 0.485D-04-0.782D-03 Coeff: 0.262D-02-0.800D-03-0.563D-01-0.155D+00-0.154D+00 0.374D+00 Coeff: 0.990D+00 Gap= 0.160 Goal= None Shift= 0.000 Gap= 0.170 Goal= None Shift= 0.000 RMSDP=2.92D-05 MaxDP=3.83D-03 DE=-7.31D-06 OVMax= 4.98D-03 Cycle 14 Pass 1 IDiag 1: RMSU= 3.89D-06 CP: 9.96D-01 1.46D+00 3.35D-01 3.90D-02 5.53D-01 CP: 7.05D-01 7.36D-01 5.80D-01 1.23D+00 2.19D+00 CP: 2.74D+00 2.65D+00 2.08D+00 E= -1421.96038362248 Delta-E= -0.000012606653 Rises=F Damp=F DIIS: error= 9.58D-05 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1421.96038362248 IErMin=13 ErrMin= 8.26D-05 ErrMax= 9.58D-05 EMaxC= 1.00D-01 BMatC= 2.47D-06 BMatP= 2.70D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.564D-03-0.829D-03 0.313D-03-0.222D-04-0.480D-04 0.287D-02 Coeff-Com: 0.925D-02 0.710D-02-0.462D-01-0.151D+00-0.275D+00 0.625D-01 Coeff-Com: 0.765D+00 0.626D+00 Coeff: 0.564D-03-0.829D-03 0.313D-03-0.222D-04-0.480D-04 0.287D-02 Coeff: 0.925D-02 0.710D-02-0.462D-01-0.151D+00-0.275D+00 0.625D-01 Coeff: 0.765D+00 0.626D+00 Gap= 0.160 Goal= None Shift= 0.000 Gap= 0.170 Goal= None Shift= 0.000 RMSDP=2.35D-05 MaxDP=2.96D-03 DE=-1.26D-05 OVMax= 3.68D-03 Cycle 15 Pass 1 IDiag 1: RMSU= 9.06D-06 CP: 9.96D-01 1.46D+00 3.35D-01 3.91D-02 5.53D-01 CP: 7.06D-01 7.37D-01 5.87D-01 1.33D+00 2.57D+00 CP: 3.00D+00 3.00D+00 3.00D+00 1.77D+00 E= -1421.96039374067 Delta-E= -0.000010118189 Rises=F Damp=F DIIS: error= 1.08D-04 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -1421.96039374067 IErMin=13 ErrMin= 8.26D-05 ErrMax= 1.08D-04 EMaxC= 1.00D-01 BMatC= 2.13D-06 BMatP= 2.47D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.419D-03-0.656D-03 0.140D-03-0.859D-05-0.354D-04 0.246D-02 Coeff-Com: 0.676D-02 0.638D-02-0.236D-01-0.787D-01-0.181D+00-0.144D-01 Coeff-Com: 0.372D+00 0.426D+00 0.484D+00 Coeff: 0.419D-03-0.656D-03 0.140D-03-0.859D-05-0.354D-04 0.246D-02 Coeff: 0.676D-02 0.638D-02-0.236D-01-0.787D-01-0.181D+00-0.144D-01 Coeff: 0.372D+00 0.426D+00 0.484D+00 Gap= 0.160 Goal= None Shift= 0.000 Gap= 0.170 Goal= None Shift= 0.000 RMSDP=1.35D-05 MaxDP=1.54D-03 DE=-1.01D-05 OVMax= 1.79D-03 Cycle 16 Pass 1 IDiag 1: RMSU= 2.42D-06 CP: 9.96D-01 1.46D+00 3.35D-01 3.91D-02 5.52D-01 CP: 7.06D-01 7.37D-01 5.90D-01 1.39D+00 2.77D+00 CP: 3.00D+00 3.00D+00 3.00D+00 2.55D+00 1.89D+00 E= -1421.96039978271 Delta-E= -0.000006042046 Rises=F Damp=F DIIS: error= 1.15D-04 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -1421.96039978271 IErMin=13 ErrMin= 8.26D-05 ErrMax= 1.15D-04 EMaxC= 1.00D-01 BMatC= 2.13D-06 BMatP= 2.13D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.638D-03-0.102D-02 0.203D-03-0.141D-04-0.336D-04 0.370D-02 Coeff-Com: 0.989D-02 0.905D-02-0.325D-01-0.108D+00-0.287D+00-0.877D-01 Coeff-Com: 0.463D+00 0.790D+00 0.124D+01-0.100D+01 Coeff: 0.638D-03-0.102D-02 0.203D-03-0.141D-04-0.336D-04 0.370D-02 Coeff: 0.989D-02 0.905D-02-0.325D-01-0.108D+00-0.287D+00-0.877D-01 Coeff: 0.463D+00 0.790D+00 0.124D+01-0.100D+01 Gap= 0.160 Goal= None Shift= 0.000 Gap= 0.170 Goal= None Shift= 0.000 RMSDP=1.13D-05 MaxDP=1.07D-03 DE=-6.04D-06 OVMax= 1.74D-03 Cycle 17 Pass 1 IDiag 1: RMSU= 1.82D-06 CP: 9.96D-01 1.46D+00 3.35D-01 3.91D-02 5.53D-01 CP: 7.06D-01 7.37D-01 5.87D-01 1.35D+00 2.64D+00 CP: 3.00D+00 3.00D+00 3.00D+00 1.62D+00 1.17D+00 CP: -2.56D-02 E= -1421.96039464536 Delta-E= 0.000005137349 Rises=F Damp=F DIIS: error= 1.08D-04 at cycle 17 NSaved= 17. NSaved=17 IEnMin=16 EnMin= -1421.96039978271 IErMin=13 ErrMin= 8.26D-05 ErrMax= 1.08D-04 EMaxC= 1.00D-01 BMatC= 2.09D-06 BMatP= 2.13D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.766D-03-0.127D-02-0.121D-03 0.273D-05-0.206D-03 0.678D-02 Coeff-Com: 0.132D-01 0.169D-01 0.890D-02 0.122D-01-0.285D+00-0.425D+00 Coeff-Com: -0.345D+00 0.102D+01 0.402D+01-0.686D+01 0.382D+01 Coeff: 0.766D-03-0.127D-02-0.121D-03 0.273D-05-0.206D-03 0.678D-02 Coeff: 0.132D-01 0.169D-01 0.890D-02 0.122D-01-0.285D+00-0.425D+00 Coeff: -0.345D+00 0.102D+01 0.402D+01-0.686D+01 0.382D+01 Gap= 0.160 Goal= None Shift= 0.000 Gap= 0.170 Goal= None Shift= 0.000 RMSDP=3.78D-05 MaxDP=4.23D-03 DE= 5.14D-06 OVMax= 6.09D-03 Cycle 18 Pass 1 IDiag 1: RMSU= 1.07D-05 CP: 9.96D-01 1.46D+00 3.35D-01 3.91D-02 5.53D-01 CP: 7.05D-01 7.37D-01 5.84D-01 1.30D+00 2.40D+00 CP: 2.97D+00 2.67D+00 7.48D-01 -2.20D+00 -4.15D-01 CP: -7.85D-01 3.00D+00 E= -1421.96038083063 Delta-E= 0.000013814728 Rises=F Damp=F DIIS: error= 8.48D-05 at cycle 18 NSaved= 18. NSaved=18 IEnMin=16 EnMin= -1421.96039978271 IErMin=13 ErrMin= 8.26D-05 ErrMax= 8.48D-05 EMaxC= 1.00D-01 BMatC= 1.70D-06 BMatP= 2.09D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.663D-04 0.119D-03-0.657D-03 0.296D-04-0.394D-03 0.526D-02 Coeff-Com: 0.538D-02 0.146D-01 0.757D-01 0.183D+00 0.146D+00-0.418D+00 Coeff-Com: -0.112D+01-0.274D+00 0.283D+01-0.658D+01 0.463D+01 0.150D+01 Coeff: -0.663D-04 0.119D-03-0.657D-03 0.296D-04-0.394D-03 0.526D-02 Coeff: 0.538D-02 0.146D-01 0.757D-01 0.183D+00 0.146D+00-0.418D+00 Coeff: -0.112D+01-0.274D+00 0.283D+01-0.658D+01 0.463D+01 0.150D+01 Gap= 0.160 Goal= None Shift= 0.000 Gap= 0.170 Goal= None Shift= 0.000 RMSDP=4.65D-05 MaxDP=5.33D-03 DE= 1.38D-05 OVMax= 6.93D-03 Cycle 19 Pass 1 IDiag 1: RMSU= 1.80D-05 CP: 9.96D-01 1.46D+00 3.35D-01 3.91D-02 5.52D-01 CP: 7.05D-01 7.36D-01 5.83D-01 1.29D+00 2.32D+00 CP: 2.64D+00 1.82D+00 -1.99D+00 -3.00D+00 -1.08D+00 CP: -1.91D+00 3.00D+00 3.00D+00 E= -1421.96037130590 Delta-E= 0.000009524739 Rises=F Damp=F DIIS: error= 5.76D-05 at cycle 19 NSaved= 19. NSaved=19 IEnMin=16 EnMin= -1421.96039978271 IErMin=19 ErrMin= 5.76D-05 ErrMax= 5.76D-05 EMaxC= 1.00D-01 BMatC= 1.36D-06 BMatP= 1.70D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.881D-03 0.132D-02-0.611D-03 0.351D-04-0.888D-04-0.178D-02 Coeff-Com: -0.877D-02-0.279D-02 0.654D-01 0.143D+00 0.495D+00 0.200D-01 Coeff-Com: -0.655D+00-0.153D+01-0.156D+01 0.751D+00 0.592D+00 0.165D+01 Coeff-Com: 0.104D+01 Coeff: -0.881D-03 0.132D-02-0.611D-03 0.351D-04-0.888D-04-0.178D-02 Coeff: -0.877D-02-0.279D-02 0.654D-01 0.143D+00 0.495D+00 0.200D-01 Coeff: -0.655D+00-0.153D+01-0.156D+01 0.751D+00 0.592D+00 0.165D+01 Coeff: 0.104D+01 Gap= 0.160 Goal= None Shift= 0.000 Gap= 0.170 Goal= None Shift= 0.000 RMSDP=4.81D-05 MaxDP=5.29D-03 DE= 9.52D-06 OVMax= 6.58D-03 Cycle 20 Pass 1 IDiag 1: Restarting incremental Fock formation. E= -1421.96036727400 Delta-E= 0.000004031891 Rises=F Damp=F DIIS: error= 3.33D-05 at cycle 20 NSaved= 20. NSaved=20 IEnMin=16 EnMin= -1421.96039978271 IErMin=20 ErrMin= 3.33D-05 ErrMax= 3.33D-05 EMaxC= 1.00D-01 BMatC= 8.67D-07 BMatP= 1.36D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.777D-03 0.101D-02-0.202D-03 0.156D-04 0.339D-03-0.457D-02 Coeff-Com: -0.981D-02-0.120D-01-0.584D-02-0.486D-01 0.314D+00 0.351D+00 Coeff-Com: 0.423D+00-0.116D+01-0.382D+01 0.610D+01-0.326D+01 0.321D+00 Coeff-Com: 0.907D+00 0.912D+00 Coeff: -0.777D-03 0.101D-02-0.202D-03 0.156D-04 0.339D-03-0.457D-02 Coeff: -0.981D-02-0.120D-01-0.584D-02-0.486D-01 0.314D+00 0.351D+00 Coeff: 0.423D+00-0.116D+01-0.382D+01 0.610D+01-0.326D+01 0.321D+00 Coeff: 0.907D+00 0.912D+00 Gap= 0.160 Goal= None Shift= 0.000 Gap= 0.170 Goal= None Shift= 0.000 RMSDP=3.76D-05 MaxDP=3.94D-03 DE= 4.03D-06 OVMax= 4.61D-03 Cycle 21 Pass 1 IDiag 1: RMSU= 2.95D-05 CP: 1.00D+00 E= -1421.96036676499 Delta-E= 0.000000509013 Rises=F Damp=F DIIS: error= 2.04D-05 at cycle 21 NSaved= 20. NSaved=20 IEnMin=15 EnMin= -1421.96039978271 IErMin=20 ErrMin= 2.04D-05 ErrMax= 2.04D-05 EMaxC= 1.00D-01 BMatC= 2.55D-07 BMatP= 8.67D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.222D-03 0.266D-03 0.297D-04 0.235D-03-0.166D-02-0.183D-02 Coeff-Com: -0.525D-02-0.276D-01-0.813D-01-0.489D-02 0.199D+00 0.463D+00 Coeff-Com: -0.929D-01-0.162D+01 0.309D+01-0.201D+01-0.361D+00 0.157D+00 Coeff-Com: 0.544D+00 0.749D+00 Coeff: -0.222D-03 0.266D-03 0.297D-04 0.235D-03-0.166D-02-0.183D-02 Coeff: -0.525D-02-0.276D-01-0.813D-01-0.489D-02 0.199D+00 0.463D+00 Coeff: -0.929D-01-0.162D+01 0.309D+01-0.201D+01-0.361D+00 0.157D+00 Coeff: 0.544D+00 0.749D+00 Gap= 0.160 Goal= None Shift= 0.000 Gap= 0.170 Goal= None Shift= 0.000 RMSDP=1.35D-05 MaxDP=1.43D-03 DE= 5.09D-07 OVMax= 1.77D-03 Cycle 22 Pass 1 IDiag 1: RMSU= 1.54D-06 CP: 1.00D+00 1.35D+00 E= -1421.96036692035 Delta-E= -0.000000155355 Rises=F Damp=F DIIS: error= 1.78D-05 at cycle 22 NSaved= 20. NSaved=20 IEnMin=14 EnMin= -1421.96039978271 IErMin=20 ErrMin= 1.78D-05 ErrMax= 1.78D-05 EMaxC= 1.00D-01 BMatC= 8.78D-08 BMatP= 2.55D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.652D-04 0.399D-04 0.168D-04 0.412D-03 0.190D-02 0.465D-03 Coeff-Com: -0.149D-01-0.369D-01-0.779D-01 0.421D-01 0.177D+00 0.210D+00 Coeff-Com: -0.106D+00 0.462D+00-0.454D+00-0.292D+00-0.112D+00 0.123D+00 Coeff-Com: 0.456D+00 0.621D+00 Coeff: 0.652D-04 0.399D-04 0.168D-04 0.412D-03 0.190D-02 0.465D-03 Coeff: -0.149D-01-0.369D-01-0.779D-01 0.421D-01 0.177D+00 0.210D+00 Coeff: -0.106D+00 0.462D+00-0.454D+00-0.292D+00-0.112D+00 0.123D+00 Coeff: 0.456D+00 0.621D+00 Gap= 0.160 Goal= None Shift= 0.000 Gap= 0.170 Goal= None Shift= 0.000 RMSDP=4.16D-06 MaxDP=4.42D-04 DE=-1.55D-07 OVMax= 5.56D-04 Cycle 23 Pass 1 IDiag 1: RMSU= 9.28D-07 CP: 1.00D+00 1.45D+00 1.46D+00 E= -1421.96036705935 Delta-E= -0.000000139002 Rises=F Damp=F DIIS: error= 1.69D-05 at cycle 23 NSaved= 20. NSaved=20 IEnMin=13 EnMin= -1421.96039978271 IErMin=20 ErrMin= 1.69D-05 ErrMax= 1.69D-05 EMaxC= 1.00D-01 BMatC= 4.17D-08 BMatP= 8.78D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.787D-05-0.732D-05 0.839D-04-0.174D-03 0.333D-03 0.442D-02 Coeff-Com: 0.162D-01 0.121D-01-0.175D-01-0.713D-01-0.136D-01 0.153D+00 Coeff-Com: -0.243D+00 0.179D+00 0.234D-01-0.273D-01-0.722D-01-0.533D-01 Coeff-Com: 0.191D+00 0.920D+00 Coeff: -0.787D-05-0.732D-05 0.839D-04-0.174D-03 0.333D-03 0.442D-02 Coeff: 0.162D-01 0.121D-01-0.175D-01-0.713D-01-0.136D-01 0.153D+00 Coeff: -0.243D+00 0.179D+00 0.234D-01-0.273D-01-0.722D-01-0.533D-01 Coeff: 0.191D+00 0.920D+00 Gap= 0.160 Goal= None Shift= 0.000 Gap= 0.170 Goal= None Shift= 0.000 RMSDP=2.99D-06 MaxDP=2.45D-04 DE=-1.39D-07 OVMax= 4.09D-04 Cycle 24 Pass 1 IDiag 1: RMSU= 8.12D-07 CP: 1.00D+00 1.49D+00 2.15D+00 2.11D+00 E= -1421.96036722288 Delta-E= -0.000000163533 Rises=F Damp=F DIIS: error= 1.78D-05 at cycle 24 NSaved= 20. NSaved=20 IEnMin=12 EnMin= -1421.96039978271 IErMin=19 ErrMin= 1.69D-05 ErrMax= 1.78D-05 EMaxC= 1.00D-01 BMatC= 3.68D-08 BMatP= 4.17D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.174D-04-0.203D-04-0.291D-03 0.159D-03 0.428D-02 0.127D-01 Coeff-Com: 0.140D-01-0.199D-01-0.611D-01-0.304D-01 0.139D+00-0.269D+00 Coeff-Com: 0.194D+00 0.628D-01 0.113D-02-0.685D-01-0.118D+00-0.474D-01 Coeff-Com: 0.405D+00 0.781D+00 Coeff: -0.174D-04-0.203D-04-0.291D-03 0.159D-03 0.428D-02 0.127D-01 Coeff: 0.140D-01-0.199D-01-0.611D-01-0.304D-01 0.139D+00-0.269D+00 Coeff: 0.194D+00 0.628D-01 0.113D-02-0.685D-01-0.118D+00-0.474D-01 Coeff: 0.405D+00 0.781D+00 Gap= 0.160 Goal= None Shift= 0.000 Gap= 0.170 Goal= None Shift= 0.000 RMSDP=2.41D-06 MaxDP=2.21D-04 DE=-1.64D-07 OVMax= 2.94D-04 Cycle 25 Pass 1 IDiag 1: RMSU= 4.56D-07 CP: 1.00D+00 1.50D+00 2.74D+00 3.00D+00 1.66D+00 E= -1421.96036737080 Delta-E= -0.000000147917 Rises=F Damp=F DIIS: error= 1.84D-05 at cycle 25 NSaved= 20. NSaved=20 IEnMin=11 EnMin= -1421.96039978271 IErMin=18 ErrMin= 1.69D-05 ErrMax= 1.84D-05 EMaxC= 1.00D-01 BMatC= 3.62D-08 BMatP= 3.68D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.844D-04 0.792D-04 0.265D-03 0.182D-02 0.472D-02 0.237D-02 Coeff-Com: -0.111D-01-0.209D-01-0.387D-02 0.769D-01-0.128D+00 0.778D-01 Coeff-Com: 0.198D-01 0.257D-03-0.273D-01-0.494D-01-0.459D-01 0.124D+00 Coeff-Com: 0.508D+00 0.471D+00 Coeff: 0.844D-04 0.792D-04 0.265D-03 0.182D-02 0.472D-02 0.237D-02 Coeff: -0.111D-01-0.209D-01-0.387D-02 0.769D-01-0.128D+00 0.778D-01 Coeff: 0.198D-01 0.257D-03-0.273D-01-0.494D-01-0.459D-01 0.124D+00 Coeff: 0.508D+00 0.471D+00 Gap= 0.160 Goal= None Shift= 0.000 Gap= 0.170 Goal= None Shift= 0.000 RMSDP=1.27D-06 MaxDP=1.15D-04 DE=-1.48D-07 OVMax= 1.56D-04 Cycle 26 Pass 1 IDiag 1: RMSU= 3.60D-07 CP: 1.00D+00 1.51D+00 3.00D+00 3.00D+00 2.02D+00 CP: 2.26D+00 E= -1421.96036745112 Delta-E= -0.000000080323 Rises=F Damp=F DIIS: error= 1.86D-05 at cycle 26 NSaved= 20. NSaved=20 IEnMin=10 EnMin= -1421.96039978271 IErMin=17 ErrMin= 1.69D-05 ErrMax= 1.86D-05 EMaxC= 1.00D-01 BMatC= 3.61D-08 BMatP= 3.62D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.117D-03 0.150D-03 0.274D-02 0.749D-02 0.609D-02-0.147D-01 Coeff-Com: -0.315D-01-0.103D-01 0.981D-01-0.166D+00 0.102D+00 0.309D-01 Coeff-Com: 0.482D-02-0.346D-01-0.740D-01-0.836D-01 0.146D+00 0.708D+00 Coeff-Com: 0.809D+00-0.501D+00 Coeff: -0.117D-03 0.150D-03 0.274D-02 0.749D-02 0.609D-02-0.147D-01 Coeff: -0.315D-01-0.103D-01 0.981D-01-0.166D+00 0.102D+00 0.309D-01 Coeff: 0.482D-02-0.346D-01-0.740D-01-0.836D-01 0.146D+00 0.708D+00 Coeff: 0.809D+00-0.501D+00 Gap= 0.160 Goal= None Shift= 0.000 Gap= 0.170 Goal= None Shift= 0.000 RMSDP=8.10D-07 MaxDP=6.93D-05 DE=-8.03D-08 OVMax= 9.43D-05 Cycle 27 Pass 1 IDiag 1: RMSU= 6.59D-08 CP: 1.00D+00 1.50D+00 2.86D+00 3.00D+00 1.76D+00 CP: 1.42D+00 4.11D-01 E= -1421.96036740014 Delta-E= 0.000000050979 Rises=F Damp=F DIIS: error= 1.85D-05 at cycle 27 NSaved= 20. NSaved=20 IEnMin= 9 EnMin= -1421.96039978271 IErMin=16 ErrMin= 1.69D-05 ErrMax= 1.85D-05 EMaxC= 1.00D-01 BMatC= 3.59D-08 BMatP= 3.61D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.218D-03 0.286D-02 0.447D-02 0.897D-02-0.148D-01-0.209D-01 Coeff-Com: -0.416D-01 0.615D-01-0.159D+00 0.108D+00 0.771D-01 0.412D-01 Coeff-Com: -0.337D-01-0.141D+00-0.318D+00-0.230D+00 0.135D+01 0.308D+01 Coeff-Com: -0.762D+01 0.484D+01 Coeff: 0.218D-03 0.286D-02 0.447D-02 0.897D-02-0.148D-01-0.209D-01 Coeff: -0.416D-01 0.615D-01-0.159D+00 0.108D+00 0.771D-01 0.412D-01 Coeff: -0.337D-01-0.141D+00-0.318D+00-0.230D+00 0.135D+01 0.308D+01 Coeff: -0.762D+01 0.484D+01 Gap= 0.160 Goal= None Shift= 0.000 Gap= 0.170 Goal= None Shift= 0.000 RMSDP=5.13D-06 MaxDP=4.04D-04 DE= 5.10D-08 OVMax= 5.66D-04 Cycle 28 Pass 1 IDiag 1: RMSU= 8.02D-07 CP: 1.00D+00 1.50D+00 1.80D+00 1.29D+00 1.62D-01 CP: -2.27D+00 6.61D-01 3.00D+00 E= -1421.96036710046 Delta-E= 0.000000299685 Rises=F Damp=F DIIS: error= 1.77D-05 at cycle 28 NSaved= 20. NSaved=20 IEnMin= 8 EnMin= -1421.96039978271 IErMin=15 ErrMin= 1.69D-05 ErrMax= 1.77D-05 EMaxC= 1.00D-01 BMatC= 3.21D-08 BMatP= 3.59D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.350D-03 0.102D-02-0.604D-02-0.782D-02-0.477D-02 0.182D-01 Coeff-Com: 0.786D-01-0.148D+00 0.836D-01-0.169D-02-0.384D-02-0.744D-03 Coeff-Com: -0.466D-02-0.873D-01-0.350D+00-0.448D-01 0.137D+01-0.566D+01 Coeff-Com: 0.388D+01 0.189D+01 Coeff: -0.350D-03 0.102D-02-0.604D-02-0.782D-02-0.477D-02 0.182D-01 Coeff: 0.786D-01-0.148D+00 0.836D-01-0.169D-02-0.384D-02-0.744D-03 Coeff: -0.466D-02-0.873D-01-0.350D+00-0.448D-01 0.137D+01-0.566D+01 Coeff: 0.388D+01 0.189D+01 Gap= 0.160 Goal= None Shift= 0.000 Gap= 0.170 Goal= None Shift= 0.000 RMSDP=5.77D-06 MaxDP=5.34D-04 DE= 3.00D-07 OVMax= 6.23D-04 Cycle 29 Pass 1 IDiag 1: RMSU= 1.66D-06 CP: 1.00D+00 1.50D+00 7.86D-01 -9.01D-01 -1.67D+00 CP: -3.00D+00 2.00D+00 3.00D+00 2.76D+00 E= -1421.96036683271 Delta-E= 0.000000267746 Rises=F Damp=F DIIS: error= 1.65D-05 at cycle 29 NSaved= 20. NSaved=20 IEnMin= 7 EnMin= -1421.96039978271 IErMin=20 ErrMin= 1.65D-05 ErrMax= 1.65D-05 EMaxC= 1.00D-01 BMatC= 2.82D-08 BMatP= 3.21D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.766D-03-0.106D-01-0.406D-02 0.303D-02 0.396D-01 0.660D-01 Coeff-Com: -0.912D-01 0.387D-01-0.367D-01-0.313D-01 0.854D-02 0.777D-01 Coeff-Com: 0.904D-01-0.229D+00-0.583D+00-0.428D+00-0.291D+00 0.131D+00 Coeff-Com: 0.123D+01 0.102D+01 Coeff: 0.766D-03-0.106D-01-0.406D-02 0.303D-02 0.396D-01 0.660D-01 Coeff: -0.912D-01 0.387D-01-0.367D-01-0.313D-01 0.854D-02 0.777D-01 Coeff: 0.904D-01-0.229D+00-0.583D+00-0.428D+00-0.291D+00 0.131D+00 Coeff: 0.123D+01 0.102D+01 Gap= 0.160 Goal= None Shift= 0.000 Gap= 0.170 Goal= None Shift= 0.000 RMSDP=3.84D-06 MaxDP=4.20D-04 DE= 2.68D-07 OVMax= 4.83D-04 Cycle 30 Pass 1 IDiag 1: RMSU= 1.05D-06 CP: 1.00D+00 1.50D+00 2.30D-01 -2.13D+00 -2.86D+00 CP: -3.00D+00 2.79D+00 3.00D+00 3.00D+00 1.87D+00 E= -1421.96036671836 Delta-E= 0.000000114354 Rises=F Damp=F DIIS: error= 1.52D-05 at cycle 30 NSaved= 20. NSaved=20 IEnMin= 6 EnMin= -1421.96039978271 IErMin=20 ErrMin= 1.52D-05 ErrMax= 1.52D-05 EMaxC= 1.00D-01 BMatC= 2.65D-08 BMatP= 2.82D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.237D-02 0.786D-02-0.855D-03 0.210D-01-0.113D-01 0.822D-01 Coeff-Com: -0.528D-01-0.590D-01-0.441D-01 0.127D-01 0.142D+00 0.368D+00 Coeff-Com: 0.362D+00-0.141D+01-0.360D+01 0.920D+01-0.574D+01-0.427D+00 Coeff-Com: 0.984D+00 0.116D+01 Coeff: -0.237D-02 0.786D-02-0.855D-03 0.210D-01-0.113D-01 0.822D-01 Coeff: -0.528D-01-0.590D-01-0.441D-01 0.127D-01 0.142D+00 0.368D+00 Coeff: 0.362D+00-0.141D+01-0.360D+01 0.920D+01-0.574D+01-0.427D+00 Coeff: 0.984D+00 0.116D+01 Gap= 0.160 Goal= None Shift= 0.000 Gap= 0.170 Goal= None Shift= 0.000 RMSDP=3.58D-06 MaxDP=4.37D-04 DE= 1.14D-07 OVMax= 4.88D-04 Cycle 31 Pass 1 IDiag 1: RMSU= 9.10D-07 CP: 1.00D+00 1.51D+00 1.99D-01 -2.37D+00 -3.00D+00 CP: -3.00D+00 3.00D+00 3.00D+00 3.00D+00 2.75D+00 CP: 2.57D+00 E= -1421.96036674792 Delta-E= -0.000000029557 Rises=F Damp=F DIIS: error= 1.34D-05 at cycle 31 NSaved= 20. NSaved=20 IEnMin= 5 EnMin= -1421.96039978271 IErMin=20 ErrMin= 1.34D-05 ErrMax= 1.34D-05 EMaxC= 1.00D-01 BMatC= 2.23D-08 BMatP= 2.65D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.379D-02 0.176D-02 0.246D-02-0.326D-01 0.111D+00-0.736D-01 Coeff-Com: -0.306D-01-0.132D-01 0.864D-02 0.635D-01 0.178D+00 0.268D+00 Coeff-Com: -0.582D+00-0.196D+01 0.595D+01-0.387D+01-0.823D+00 0.323D+00 Coeff-Com: 0.732D+00 0.739D+00 Coeff: 0.379D-02 0.176D-02 0.246D-02-0.326D-01 0.111D+00-0.736D-01 Coeff: -0.306D-01-0.132D-01 0.864D-02 0.635D-01 0.178D+00 0.268D+00 Coeff: -0.582D+00-0.196D+01 0.595D+01-0.387D+01-0.823D+00 0.323D+00 Coeff: 0.732D+00 0.739D+00 Gap= 0.160 Goal= None Shift= 0.000 Gap= 0.170 Goal= None Shift= 0.000 RMSDP=2.12D-06 MaxDP=2.08D-04 DE=-2.96D-08 OVMax= 2.25D-04 Cycle 32 Pass 1 IDiag 1: RMSU= 7.66D-07 CP: 1.00D+00 1.52D+00 3.78D-01 -2.10D+00 -3.00D+00 CP: -3.00D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 3.00D+00 1.69D+00 E= -1421.96036681327 Delta-E= -0.000000065351 Rises=F Damp=F DIIS: error= 1.32D-05 at cycle 32 NSaved= 20. NSaved=20 IEnMin= 4 EnMin= -1421.96039978271 IErMin=20 ErrMin= 1.32D-05 ErrMax= 1.32D-05 EMaxC= 1.00D-01 BMatC= 2.06D-08 BMatP= 2.23D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.351D-02-0.497D-02-0.904D-02 0.195D-01-0.196D-01 0.663D-02 Coeff-Com: 0.140D-01-0.525D-04-0.267D-01-0.616D-01-0.160D-01 0.304D+00 Coeff-Com: 0.568D+00-0.774D+00 0.332D+00-0.258D+00-0.287D+00-0.109D+00 Coeff-Com: 0.447D+00 0.871D+00 Coeff: 0.351D-02-0.497D-02-0.904D-02 0.195D-01-0.196D-01 0.663D-02 Coeff: 0.140D-01-0.525D-04-0.267D-01-0.616D-01-0.160D-01 0.304D+00 Coeff: 0.568D+00-0.774D+00 0.332D+00-0.258D+00-0.287D+00-0.109D+00 Coeff: 0.447D+00 0.871D+00 Gap= 0.160 Goal= None Shift= 0.000 Gap= 0.170 Goal= None Shift= 0.000 RMSDP=2.14D-06 MaxDP=1.98D-04 DE=-6.54D-08 OVMax= 2.15D-04 Cycle 33 Pass 1 IDiag 1: RMSU= 4.04D-07 CP: 1.00D+00 1.53D+00 6.86D-01 -1.54D+00 -3.00D+00 CP: -3.00D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 3.00D+00 2.60D+00 2.37D+00 E= -1421.96036690874 Delta-E= -0.000000095479 Rises=F Damp=F DIIS: error= 1.31D-05 at cycle 33 NSaved= 20. NSaved=20 IEnMin= 4 EnMin= -1421.96039978271 IErMin=20 ErrMin= 1.31D-05 ErrMax= 1.31D-05 EMaxC= 1.00D-01 BMatC= 2.00D-08 BMatP= 2.06D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.196D-03-0.182D-02 0.170D-02-0.110D-02-0.106D-02 0.181D-02 Coeff-Com: 0.331D-02-0.153D-02-0.958D-02-0.948D-02 0.100D-01 0.624D-01 Coeff-Com: 0.507D-01-0.635D-02-0.180D-01-0.764D-01-0.670D-01 0.527D-02 Coeff-Com: 0.258D+00 0.799D+00 Coeff: 0.196D-03-0.182D-02 0.170D-02-0.110D-02-0.106D-02 0.181D-02 Coeff: 0.331D-02-0.153D-02-0.958D-02-0.948D-02 0.100D-01 0.624D-01 Coeff: 0.507D-01-0.635D-02-0.180D-01-0.764D-01-0.670D-01 0.527D-02 Coeff: 0.258D+00 0.799D+00 Gap= 0.160 Goal= None Shift= 0.000 Gap= 0.170 Goal= None Shift= 0.000 RMSDP=1.47D-06 MaxDP=1.53D-04 DE=-9.55D-08 OVMax= 1.65D-04 Cycle 34 Pass 1 IDiag 1: RMSU= 2.80D-07 CP: 1.00D+00 1.53D+00 9.34D-01 -1.07D+00 -2.76D+00 CP: -3.00D+00 2.91D+00 3.00D+00 3.00D+00 3.00D+00 CP: 3.00D+00 3.00D+00 3.00D+00 1.66D+00 E= -1421.96036697842 Delta-E= -0.000000069679 Rises=F Damp=F DIIS: error= 1.30D-05 at cycle 34 NSaved= 20. NSaved=20 IEnMin= 4 EnMin= -1421.96039978271 IErMin=20 ErrMin= 1.30D-05 ErrMax= 1.30D-05 EMaxC= 1.00D-01 BMatC= 2.00D-08 BMatP= 2.00D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.216D-04-0.158D-02 0.190D-02-0.952D-03-0.132D-02 0.156D-02 Coeff-Com: 0.312D-02-0.966D-03-0.728D-02-0.112D-01 0.103D-02 0.602D-01 Coeff-Com: 0.884D-01-0.106D+00 0.403D-01-0.498D-01-0.596D-01 0.129D+00 Coeff-Com: 0.381D+00 0.533D+00 Coeff: -0.216D-04-0.158D-02 0.190D-02-0.952D-03-0.132D-02 0.156D-02 Coeff: 0.312D-02-0.966D-03-0.728D-02-0.112D-01 0.103D-02 0.602D-01 Coeff: 0.884D-01-0.106D+00 0.403D-01-0.498D-01-0.596D-01 0.129D+00 Coeff: 0.381D+00 0.533D+00 Gap= 0.160 Goal= None Shift= 0.000 Gap= 0.170 Goal= None Shift= 0.000 RMSDP=9.56D-07 MaxDP=9.99D-05 DE=-6.97D-08 OVMax= 1.10D-04 Cycle 35 Pass 1 IDiag 1: RMSU= 2.73D-07 CP: 1.00D+00 1.53D+00 1.10D+00 -7.56D-01 -2.55D+00 CP: -3.00D+00 2.76D+00 3.00D+00 3.00D+00 3.00D+00 CP: 3.00D+00 3.00D+00 3.00D+00 2.09D+00 2.46D+00 E= -1421.96036702389 Delta-E= -0.000000045468 Rises=F Damp=F DIIS: error= 1.29D-05 at cycle 35 NSaved= 20. NSaved=20 IEnMin= 4 EnMin= -1421.96039978271 IErMin=20 ErrMin= 1.29D-05 ErrMax= 1.29D-05 EMaxC= 1.00D-01 BMatC= 2.00D-08 BMatP= 2.00D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.813D-03-0.597D-03 0.346D-02-0.358D-02 0.738D-03 0.306D-03 Coeff-Com: 0.123D-02-0.549D-03-0.276D-02 0.324D-03 0.295D-01 0.311D-01 Coeff-Com: 0.321D-01-0.420D-01-0.435D-01-0.399D-01 0.112D+00 0.321D+00 Coeff-Com: 0.515D+00 0.868D-01 Coeff: -0.813D-03-0.597D-03 0.346D-02-0.358D-02 0.738D-03 0.306D-03 Coeff: 0.123D-02-0.549D-03-0.276D-02 0.324D-03 0.295D-01 0.311D-01 Coeff: 0.321D-01-0.420D-01-0.435D-01-0.399D-01 0.112D+00 0.321D+00 Coeff: 0.515D+00 0.868D-01 Gap= 0.160 Goal= None Shift= 0.000 Gap= 0.170 Goal= None Shift= 0.000 RMSDP=1.79D-07 MaxDP=1.88D-05 DE=-4.55D-08 OVMax= 2.07D-05 Cycle 36 Pass 1 IDiag 1: RMSU= 6.53D-09 CP: 1.00D+00 1.53D+00 1.13D+00 -7.00D-01 -2.51D+00 CP: -3.00D+00 2.73D+00 3.00D+00 3.00D+00 3.00D+00 CP: 3.00D+00 3.00D+00 3.00D+00 2.18D+00 2.74D+00 CP: 1.18D+00 E= -1421.96036703242 Delta-E= -0.000000008527 Rises=F Damp=F DIIS: error= 1.29D-05 at cycle 36 NSaved= 20. NSaved=20 IEnMin= 4 EnMin= -1421.96039978271 IErMin=20 ErrMin= 1.29D-05 ErrMax= 1.29D-05 EMaxC= 1.00D-01 BMatC= 2.00D-08 BMatP= 2.00D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.346D-03-0.591D-03 0.254D-02-0.737D-03-0.104D-02-0.308D-03 Coeff-Com: 0.102D-02-0.488D-03-0.404D-02-0.446D-02 0.226D-01 0.351D-01 Coeff-Com: -0.188D-01-0.579D-02-0.180D-01-0.205D-01 0.189D+00 0.512D+00 Coeff-Com: 0.210D-01 0.291D+00 Coeff: -0.346D-03-0.591D-03 0.254D-02-0.737D-03-0.104D-02-0.308D-03 Coeff: 0.102D-02-0.488D-03-0.404D-02-0.446D-02 0.226D-01 0.351D-01 Coeff: -0.188D-01-0.579D-02-0.180D-01-0.205D-01 0.189D+00 0.512D+00 Coeff: 0.210D-01 0.291D+00 Gap= 0.160 Goal= None Shift= 0.000 Gap= 0.170 Goal= None Shift= 0.000 RMSDP=6.97D-07 MaxDP=7.31D-05 DE=-8.53D-09 OVMax= 8.06D-05 Cycle 37 Pass 1 IDiag 1: RMSU= 2.26D-07 CP: 1.00D+00 1.53D+00 1.25D+00 -4.67D-01 -2.35D+00 CP: -3.00D+00 2.63D+00 3.00D+00 3.00D+00 3.00D+00 CP: 3.00D+00 3.00D+00 3.00D+00 2.49D+00 3.00D+00 CP: 1.85D+00 4.87D-01 E= -1421.96036706569 Delta-E= -0.000000033269 Rises=F Damp=F DIIS: error= 1.29D-05 at cycle 37 NSaved= 20. NSaved=20 IEnMin= 4 EnMin= -1421.96039978271 IErMin=20 ErrMin= 1.29D-05 ErrMax= 1.29D-05 EMaxC= 1.00D-01 BMatC= 2.00D-08 BMatP= 2.00D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.257D-04-0.514D-03 0.195D-02 0.586D-03-0.205D-02-0.497D-03 Coeff-Com: 0.100D-02-0.400D-03-0.353D-02-0.516D-02 0.191D-01 0.240D-01 Coeff-Com: 0.895D-02-0.299D-01-0.189D-01 0.146D+00 0.415D+00 0.220D+00 Coeff-Com: 0.353D+00-0.130D+00 Coeff: -0.257D-04-0.514D-03 0.195D-02 0.586D-03-0.205D-02-0.497D-03 Coeff: 0.100D-02-0.400D-03-0.353D-02-0.516D-02 0.191D-01 0.240D-01 Coeff: 0.895D-02-0.299D-01-0.189D-01 0.146D+00 0.415D+00 0.220D+00 Coeff: 0.353D+00-0.130D+00 Gap= 0.160 Goal= None Shift= 0.000 Gap= 0.170 Goal= None Shift= 0.000 RMSDP=1.74D-08 MaxDP=1.52D-06 DE=-3.33D-08 OVMax= 2.69D-06 Cycle 38 Pass 1 IDiag 1: RMSU= 4.34D-09 CP: 1.00D+00 1.53D+00 1.24D+00 -4.71D-01 -2.36D+00 CP: -3.00D+00 2.63D+00 3.00D+00 3.00D+00 3.00D+00 CP: 3.00D+00 3.00D+00 3.00D+00 2.50D+00 3.00D+00 CP: 1.86D+00 1.33D-01 1.03D+00 E= -1421.96036706580 Delta-E= -0.000000000117 Rises=F Damp=F DIIS: error= 1.29D-05 at cycle 38 NSaved= 20. NSaved=20 IEnMin= 4 EnMin= -1421.96039978271 IErMin=19 ErrMin= 1.29D-05 ErrMax= 1.29D-05 EMaxC= 1.00D-01 BMatC= 2.00D-08 BMatP= 2.00D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.431D-04-0.646D-03 0.149D-02 0.157D-02-0.274D-02-0.439D-03 Coeff-Com: 0.119D-02-0.276D-03-0.391D-02-0.399D-02 0.217D-01 0.277D-01 Coeff-Com: 0.153D-01-0.363D-01-0.254D-01 0.320D+00 0.717D+00 0.483D+00 Coeff-Com: -0.969D+00 0.454D+00 Coeff: 0.431D-04-0.646D-03 0.149D-02 0.157D-02-0.274D-02-0.439D-03 Coeff: 0.119D-02-0.276D-03-0.391D-02-0.399D-02 0.217D-01 0.277D-01 Coeff: 0.153D-01-0.363D-01-0.254D-01 0.320D+00 0.717D+00 0.483D+00 Coeff: -0.969D+00 0.454D+00 Gap= 0.160 Goal= None Shift= 0.000 Gap= 0.170 Goal= None Shift= 0.000 RMSDP=1.47D-07 MaxDP=1.56D-05 DE=-1.17D-10 OVMax= 1.72D-05 Cycle 39 Pass 1 IDiag 1: RMSU= 1.79D-09 CP: 1.00D+00 1.53D+00 1.27D+00 -4.20D-01 -2.32D+00 CP: -3.00D+00 2.61D+00 3.00D+00 3.00D+00 3.00D+00 CP: 3.00D+00 3.00D+00 3.00D+00 2.56D+00 3.00D+00 CP: 2.00D+00 3.11D-01 1.30D+00 3.31D-01 E= -1421.96036707274 Delta-E= -0.000000006937 Rises=F Damp=F DIIS: error= 1.29D-05 at cycle 39 NSaved= 20. NSaved=20 IEnMin= 4 EnMin= -1421.96039978271 IErMin=18 ErrMin= 1.29D-05 ErrMax= 1.29D-05 EMaxC= 1.00D-01 BMatC= 2.00D-08 BMatP= 2.00D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.102D-03-0.657D-03 0.803D-03 0.314D-02-0.368D-02-0.621D-03 Coeff-Com: 0.115D-02-0.338D-03 0.249D-02 0.147D-01 0.598D-02 0.764D-01 Coeff-Com: -0.744D-01-0.319D-01 0.327D+00 0.689D+00 0.437D+00-0.865D+00 Coeff-Com: 0.995D+00-0.576D+00 Coeff: 0.102D-03-0.657D-03 0.803D-03 0.314D-02-0.368D-02-0.621D-03 Coeff: 0.115D-02-0.338D-03 0.249D-02 0.147D-01 0.598D-02 0.764D-01 Coeff: -0.744D-01-0.319D-01 0.327D+00 0.689D+00 0.437D+00-0.865D+00 Coeff: 0.995D+00-0.576D+00 Gap= 0.160 Goal= None Shift= 0.000 Gap= 0.170 Goal= None Shift= 0.000 RMSDP=8.57D-09 MaxDP=7.08D-07 DE=-6.94D-09 OVMax= 7.24D-07 SCF Done: E(UB3LYP) = -1421.96036707 A.U. after 39 cycles Convg = 0.8574D-08 -V/T = 2.0476 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7547 S= 0.5024 <L.S>= 0.000000000000E+00 KE= 1.357391385766D+03 PE=-8.369468884921D+03 EE= 3.076409256329D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Leave Link 502 at Fri Jul 13 18:28:38 2018, MaxMem= 33554432 cpu: 1960.0 (Enter C:\G09W\l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0. ********************************************************************** |
6楼2018-07-13 21:28:51
13014275273
新虫 (小有名气)
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Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.17302 -19.14964 -19.14853 -19.13727 -19.12871 Alpha occ. eigenvalues -- -19.12227 -19.11286 -19.10740 -14.42589 -14.42408 Alpha occ. eigenvalues -- -14.38952 -14.38750 -14.36467 -14.36379 -14.36253 Alpha occ. eigenvalues -- -14.35309 -10.34186 -10.34102 -10.32632 -10.31761 Alpha occ. eigenvalues -- -10.27133 -10.26874 -3.75346 -2.45048 -2.44652 Alpha occ. eigenvalues -- -2.44171 -1.10292 -1.10268 -1.06850 -1.05853 Alpha occ. eigenvalues -- -1.04381 -1.02572 -1.01118 -0.98506 -0.98009 Alpha occ. eigenvalues -- -0.96864 -0.95700 -0.95058 -0.91915 -0.91877 Alpha occ. eigenvalues -- -0.84234 -0.83927 -0.69509 -0.69268 -0.65775 Alpha occ. eigenvalues -- -0.65577 -0.60884 -0.60255 -0.58055 -0.57608 Alpha occ. eigenvalues -- -0.55564 -0.55197 -0.54483 -0.52849 -0.52368 Alpha occ. eigenvalues -- -0.51456 -0.51120 -0.49800 -0.49195 -0.49124 Alpha occ. eigenvalues -- -0.48663 -0.47097 -0.43714 -0.43207 -0.42173 Alpha occ. eigenvalues -- -0.41987 -0.41161 -0.40807 -0.40366 -0.38640 Alpha occ. eigenvalues -- -0.37936 -0.36146 -0.35725 -0.35601 -0.34946 Alpha occ. eigenvalues -- -0.33381 -0.32975 -0.32560 -0.31837 -0.31647 Alpha occ. eigenvalues -- -0.31407 -0.30664 -0.29891 -0.29441 -0.28679 Alpha occ. eigenvalues -- -0.28440 -0.27615 -0.26095 -0.25417 -0.25227 Alpha occ. eigenvalues -- -0.24339 -0.23446 -0.23145 -0.21735 Alpha virt. eigenvalues -- -0.05708 -0.04922 -0.04141 -0.00876 0.01190 Alpha virt. eigenvalues -- 0.01457 0.01792 0.02562 0.03628 0.05858 Alpha virt. eigenvalues -- 0.07464 0.08838 0.09269 0.09720 0.09881 Alpha virt. eigenvalues -- 0.10355 0.11656 0.13612 0.14078 0.14856 Alpha virt. eigenvalues -- 0.15251 0.16060 0.18349 0.19382 0.20104 Alpha virt. eigenvalues -- 0.20320 0.21058 0.21611 0.22490 0.24822 Alpha virt. eigenvalues -- 0.25983 0.26372 0.26986 0.27823 0.28001 Alpha virt. eigenvalues -- 0.28558 0.29405 0.29646 0.30472 0.31019 Alpha virt. eigenvalues -- 0.32108 0.32404 0.32938 0.33685 0.33801 Alpha virt. eigenvalues -- 0.34269 0.36584 0.37586 0.38300 0.38920 Alpha virt. eigenvalues -- 0.40234 0.41009 0.41909 0.42630 0.42901 Alpha virt. eigenvalues -- 0.43652 0.43977 0.45301 0.46433 0.47284 Alpha virt. eigenvalues -- 0.48428 0.49111 0.49864 0.50454 0.51218 Alpha virt. eigenvalues -- 0.52551 0.52966 0.53917 0.54763 0.54934 Alpha virt. eigenvalues -- 0.55304 0.56772 0.59003 0.59871 0.60450 Alpha virt. eigenvalues -- 0.60888 0.61814 0.63242 0.64953 0.67599 Alpha virt. eigenvalues -- 0.68535 0.70108 0.70855 0.71526 0.73482 Alpha virt. eigenvalues -- 0.73653 0.74198 0.75465 0.76273 0.76889 Alpha virt. eigenvalues -- 0.78155 0.78891 0.80308 0.81438 0.82321 Alpha virt. eigenvalues -- 0.82899 0.83792 0.84757 0.86099 0.86690 Alpha virt. eigenvalues -- 0.87142 0.87813 0.89228 0.89593 0.91428 Alpha virt. eigenvalues -- 0.91628 0.93290 0.94043 0.94333 0.94545 Alpha virt. eigenvalues -- 0.96171 0.96871 0.98046 0.98702 0.99548 Alpha virt. eigenvalues -- 1.01303 1.03056 1.05210 1.05566 1.06640 Alpha virt. eigenvalues -- 1.07914 1.09068 1.09980 1.12182 1.13762 Alpha virt. eigenvalues -- 1.15956 1.18721 1.19064 1.21551 1.23347 Alpha virt. eigenvalues -- 1.25364 1.27625 1.31010 1.32658 1.36456 Alpha virt. eigenvalues -- 1.38618 1.40771 1.47195 1.53738 1.60957 Alpha virt. eigenvalues -- 1.63186 1.66022 1.71825 1.72510 1.74892 Alpha virt. eigenvalues -- 1.78722 1.82297 1.85639 1.90138 1.92690 Alpha virt. eigenvalues -- 1.95901 2.04242 2.11101 8.18611 Beta occ. eigenvalues -- -19.17180 -19.14851 -19.14837 -19.13732 -19.12890 Beta occ. eigenvalues -- -19.12232 -19.11294 -19.10740 -14.42589 -14.42408 Beta occ. eigenvalues -- -14.38952 -14.38750 -14.36471 -14.36380 -14.36253 Beta occ. eigenvalues -- -14.35309 -10.34188 -10.34102 -10.32631 -10.31761 Beta occ. eigenvalues -- -10.27135 -10.26875 -3.69742 -2.41005 -2.40553 Beta occ. eigenvalues -- -2.34375 -1.10294 -1.10270 -1.06858 -1.05874 Beta occ. eigenvalues -- -1.04191 -1.02482 -1.01017 -0.98514 -0.98019 Beta occ. eigenvalues -- -0.96887 -0.95703 -0.95060 -0.91918 -0.91882 Beta occ. eigenvalues -- -0.84234 -0.83928 -0.69509 -0.69273 -0.65768 Beta occ. eigenvalues -- -0.65580 -0.60886 -0.60256 -0.58024 -0.57510 Beta occ. eigenvalues -- -0.55542 -0.55147 -0.54461 -0.52851 -0.52356 Beta occ. eigenvalues -- -0.51445 -0.51125 -0.49752 -0.49193 -0.49117 Beta occ. eigenvalues -- -0.48613 -0.47132 -0.43424 -0.42777 -0.42100 Beta occ. eigenvalues -- -0.41720 -0.41151 -0.40521 -0.39346 -0.38401 Beta occ. eigenvalues -- -0.37811 -0.36020 -0.35650 -0.35568 -0.34754 Beta occ. eigenvalues -- -0.33166 -0.32913 -0.31825 -0.31792 -0.31514 Beta occ. eigenvalues -- -0.31260 -0.30596 -0.29809 -0.29245 -0.28627 Beta occ. eigenvalues -- -0.28007 -0.26631 -0.25701 -0.24948 -0.24468 Beta occ. eigenvalues -- -0.24198 -0.22079 -0.21971 Beta virt. eigenvalues -- -0.04966 -0.04153 -0.02342 -0.00870 0.01031 Beta virt. eigenvalues -- 0.01200 0.01553 0.01809 0.03107 0.04024 Beta virt. eigenvalues -- 0.06170 0.07469 0.08846 0.09302 0.09751 Beta virt. 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0.000270 0.000680 0.000000 -0.000092 36 H -0.009547 0.000490 0.000375 0.000613 -0.000005 0.000058 37 N 0.128332 0.005590 -0.001493 -0.007141 0.000005 0.000328 7 8 9 10 11 12 1 Co 0.004201 0.004554 -0.081569 0.003715 -0.023582 -0.019004 2 O 0.000000 -0.079345 0.199247 -0.072518 0.000072 -0.002819 3 O -0.058090 0.000000 -0.000103 -0.000001 -0.098120 0.001366 4 N 0.000008 0.000004 0.000596 -0.000081 0.217731 0.493053 5 O -0.001178 0.000000 0.000000 0.000000 -0.056032 -0.000078 6 C 0.008152 0.000000 -0.000187 0.000004 0.090291 -0.007540 7 O 8.320673 0.000000 0.000000 0.000000 0.000620 0.000003 8 O 0.000000 7.767131 0.624229 0.000092 0.000001 -0.000006 9 C 0.000000 0.624229 4.980017 0.006314 0.000166 -0.000323 10 O 0.000000 0.000092 0.006314 8.362568 -0.000047 0.004039 11 C 0.000620 0.000001 0.000166 -0.000047 5.555802 -0.251128 12 C 0.000003 -0.000006 -0.000323 0.004039 -0.251128 5.140062 13 C 0.000004 -0.048587 0.098818 0.000429 0.000129 -0.000183 14 C 0.003550 -0.000019 -0.006246 0.000011 -0.000213 -0.000017 15 N 0.000000 0.000000 0.000000 0.000002 0.577864 -0.072904 16 N -0.073462 0.000001 -0.000123 0.000000 0.000042 0.000000 17 H 0.240044 0.000000 0.000002 0.000000 0.000019 -0.000009 18 H 0.266252 0.000000 0.000000 0.000000 0.000174 0.000000 19 N 0.000002 0.000935 -0.025787 0.000003 0.000000 0.000000 20 N 0.000000 0.000002 0.000238 -0.049326 0.002101 0.290030 21 H 0.000000 -0.001637 -0.007317 0.214027 -0.000056 0.000096 22 H 0.000000 0.000102 0.001664 0.264226 0.000002 -0.000027 23 N 0.000000 0.000000 0.000006 -0.000006 -0.099364 0.252297 24 N 0.000000 0.000097 0.008369 0.000000 0.000000 0.000000 25 H 0.000770 0.000000 0.000002 0.000000 0.000000 0.000000 26 H 0.095211 0.000000 0.000011 0.000000 -0.000068 -0.000001 27 H 0.000000 0.000000 0.000000 0.000364 0.000074 -0.031663 28 H 0.000000 -0.000002 -0.000264 0.061538 -0.000840 -0.008250 29 H 0.000000 0.000000 0.000000 0.000000 0.002838 -0.065498 30 H 0.000000 0.000009 0.000045 0.000000 0.000000 0.000000 31 O 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0.000429 0.000011 0.000002 0.000000 0.000000 0.000000 11 C 0.000129 -0.000213 0.577864 0.000042 0.000019 0.000174 12 C -0.000183 -0.000017 -0.072904 0.000000 -0.000009 0.000000 13 C 5.562306 -0.263510 0.000000 0.000766 0.000024 0.000002 14 C -0.263510 5.128048 0.000000 0.307924 -0.000453 -0.000011 15 N 0.000000 0.000000 6.410430 0.000000 0.000007 0.000000 16 N 0.000766 0.307924 0.000000 6.929430 0.000499 0.003493 17 H 0.000024 -0.000453 0.000007 0.000499 0.278821 -0.030249 18 H 0.000002 -0.000011 0.000000 0.003493 -0.030249 0.392848 19 N 0.581137 -0.066790 0.000000 0.003846 0.000000 0.000000 20 N 0.000021 0.000000 0.003583 0.000000 0.000000 0.000000 21 H 0.000495 -0.000005 -0.000001 0.000000 0.000000 0.000000 22 H 0.000121 0.000000 0.000000 0.000000 0.000000 0.000000 23 N 0.000000 0.000000 0.192402 0.000000 0.000001 0.000000 24 N -0.101114 0.260331 0.000000 -0.054243 0.000004 0.000000 25 H 0.000094 -0.039564 0.000000 0.327272 0.000057 -0.000058 26 H -0.001365 -0.001115 0.000000 0.203306 -0.000733 -0.006078 27 H 0.000000 0.000000 0.000211 0.000000 0.000000 0.000000 28 H -0.000040 0.000000 -0.000105 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 -0.030571 0.000000 0.000000 0.000000 30 H 0.003467 -0.062521 0.000000 0.006184 0.000000 0.000000 31 O 0.000007 0.001592 0.000007 -0.000009 -0.000048 0.000000 32 H -0.000340 -0.000028 0.000000 -0.000001 0.000000 0.000000 33 H 0.000006 0.000023 0.000001 -0.000016 -0.000002 0.000000 34 O 0.001169 0.000454 -0.000152 0.000034 -0.000025 0.000000 35 H 0.000373 0.000086 -0.000007 -0.000003 0.000000 0.000000 36 H 0.000417 0.000568 -0.000003 -0.000060 -0.000003 0.000000 37 N 0.213659 0.488165 -0.000007 -0.009606 -0.000170 0.000009 19 20 21 22 23 24 1 Co 0.006357 0.007871 0.000454 0.001558 -0.005803 -0.005976 2 O 0.001260 0.000446 0.067093 0.002761 0.000017 -0.000046 3 O -0.000001 0.000008 0.000012 0.000000 -0.000054 0.000013 4 N -0.000005 -0.012330 -0.000841 0.000024 -0.092902 0.000000 5 O 0.000000 0.000001 0.000000 0.000000 0.000035 0.000000 6 C -0.000001 -0.000166 -0.000002 0.000000 0.007691 0.000005 7 O 0.000002 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000935 0.000002 -0.001637 0.000102 0.000000 0.000097 9 C -0.025787 0.000238 -0.007317 0.001664 0.000006 0.008369 10 O 0.000003 -0.049326 0.214027 0.264226 -0.000006 0.000000 11 C 0.000000 0.002101 -0.000056 0.000002 -0.099364 0.000000 12 C 0.000000 0.290030 0.000096 -0.000027 0.252297 0.000000 13 C 0.581137 0.000021 0.000495 0.000121 0.000000 -0.101114 14 C -0.066790 0.000000 -0.000005 0.000000 0.000000 0.260331 15 N 0.000000 0.003583 -0.000001 0.000000 0.192402 0.000000 16 N 0.003846 0.000000 0.000000 0.000000 0.000000 -0.054243 17 H 0.000000 0.000000 0.000000 0.000000 0.000001 0.000004 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 N 6.409691 0.000000 -0.000002 0.000000 0.000000 0.190664 20 N 0.000000 6.870646 0.000832 0.002038 -0.044141 0.000000 21 H -0.000002 0.000832 0.295239 -0.022557 -0.000006 0.000002 22 H 0.000000 0.002038 -0.022557 0.373503 0.000000 0.000000 23 N 0.000000 -0.044141 -0.000006 0.000000 6.911347 0.000000 24 N 0.190664 0.000000 0.000002 0.000000 0.000000 6.922626 25 H 0.000293 0.000000 0.000000 0.000000 0.000000 0.001327 26 H -0.000068 0.000000 0.000000 0.000000 0.000000 -0.000496 27 H 0.000000 0.324227 0.000018 -0.000048 0.001078 0.000000 28 H 0.000000 0.255046 -0.003564 -0.003305 -0.000028 0.000000 29 H 0.000000 0.006189 0.000000 0.000000 0.287910 0.000000 30 H -0.031273 0.000000 0.000000 0.000000 0.000000 0.286581 31 O -0.000013 -0.000064 0.000299 0.000643 0.000019 0.000009 32 H 0.000000 -0.000818 -0.004961 -0.001947 0.000002 0.000001 33 H 0.000000 -0.000001 -0.000005 -0.000025 0.000001 0.000001 34 O 0.000003 0.000028 0.000005 0.000000 -0.000071 -0.000021 35 H -0.000011 -0.000050 0.000051 0.000000 -0.000009 0.000006 36 H -0.000009 -0.000002 0.000000 0.000000 0.000001 0.000002 37 N -0.078652 -0.000003 -0.000018 -0.000001 -0.000001 -0.088760 25 26 27 28 29 30 1 Co 0.000366 0.002464 0.000600 -0.000733 -0.000604 -0.000912 2 O 0.000000 0.000002 0.000009 -0.000395 0.000000 0.000004 3 O 0.000018 0.000262 0.000000 0.000002 0.000004 0.000000 4 N 0.000000 -0.000002 0.001274 -0.002705 0.007224 0.000000 5 O 0.000000 0.000020 0.000000 0.000000 0.000008 0.000000 6 C 0.000001 -0.000407 0.000000 0.000016 0.000011 0.000000 7 O 0.000770 0.095211 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 -0.000002 0.000000 0.000009 9 C 0.000002 0.000011 0.000000 -0.000264 0.000000 0.000045 10 O 0.000000 0.000000 0.000364 0.061538 0.000000 0.000000 11 C 0.000000 -0.000068 0.000074 -0.000840 0.002838 0.000000 12 C 0.000000 -0.000001 -0.031663 -0.008250 -0.065498 0.000000 13 C 0.000094 -0.001365 0.000000 -0.000040 0.000000 0.003467 14 C -0.039564 -0.001115 0.000000 0.000000 0.000000 -0.062521 15 N 0.000000 0.000000 0.000211 -0.000105 -0.030571 0.000000 16 N 0.327272 0.203306 0.000000 0.000000 0.000000 0.006184 17 H 0.000057 -0.000733 0.000000 0.000000 0.000000 0.000000 18 H -0.000058 -0.006078 0.000000 0.000000 0.000000 0.000000 19 N 0.000293 -0.000068 0.000000 0.000000 0.000000 -0.031273 20 N 0.000000 0.000000 0.324227 0.255046 0.006189 0.000000 21 H 0.000000 0.000000 0.000018 -0.003564 0.000000 0.000000 22 H 0.000000 0.000000 -0.000048 -0.003305 0.000000 0.000000 23 N 0.000000 0.000000 0.001078 -0.000028 0.287910 0.000000 24 N 0.001327 -0.000496 0.000000 0.000000 0.000000 0.286581 25 H 0.419056 -0.008625 0.000000 0.000000 0.000000 0.000165 26 H -0.008625 0.257201 0.000000 0.000000 0.000000 -0.000034 27 H 0.000000 0.000000 0.407395 -0.011453 -0.000113 0.000000 28 H 0.000000 0.000000 -0.011453 0.278091 -0.000059 0.000000 29 H 0.000000 0.000000 -0.000113 -0.000059 0.453024 0.000000 30 H 0.000165 -0.000034 0.000000 0.000000 0.000000 0.452391 31 O 0.000000 0.000008 -0.000003 -0.000597 0.000000 0.000000 32 H 0.000000 0.000000 0.000007 0.001470 0.000000 0.000000 33 H 0.000000 -0.000003 0.000000 0.000012 0.000000 0.000000 34 O 0.000000 0.000004 0.000000 0.000004 0.000000 0.000000 35 H 0.000000 0.000000 0.000000 -0.000005 0.000000 0.000000 36 H 0.000000 0.000004 0.000000 0.000000 0.000000 0.000000 37 N 0.001341 -0.002770 0.000000 -0.000002 0.000000 0.006832 31 32 33 34 35 36 1 Co 0.090473 -0.012561 -0.007352 0.091394 -0.013274 -0.009547 2 O -0.013303 -0.000374 0.000559 -0.016906 0.006773 0.000490 3 O -0.003941 0.000074 0.000173 -0.007544 0.000270 0.000375 4 N -0.018106 0.000396 0.000830 -0.014731 0.000680 0.000613 5 O 0.000001 0.000000 0.000000 -0.000029 0.000000 -0.000005 6 C 0.001097 -0.000027 -0.000096 0.002836 -0.000092 0.000058 7 O -0.000001 0.000000 -0.000008 -0.000001 0.000000 -0.000004 8 O -0.000025 -0.000012 -0.000001 0.000008 -0.000211 0.000000 9 C 0.001787 0.001013 0.000127 0.001396 0.000754 0.000131 10 O -0.029090 0.048509 0.000870 -0.000002 -0.000001 0.000000 11 C -0.000354 0.000071 0.000144 -0.004250 0.000149 -0.000040 12 C 0.002149 0.000628 0.000007 0.003241 -0.000012 -0.000074 13 C 0.000007 -0.000340 0.000006 0.001169 0.000373 0.000417 14 C 0.001592 -0.000028 0.000023 0.000454 0.000086 0.000568 15 N 0.000007 0.000000 0.000001 -0.000152 -0.000007 -0.000003 16 N -0.000009 -0.000001 -0.000016 0.000034 -0.000003 -0.000060 17 H -0.000048 0.000000 -0.000002 -0.000025 0.000000 -0.000003 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 N -0.000013 0.000000 0.000000 0.000003 -0.000011 -0.000009 20 N -0.000064 -0.000818 -0.000001 0.000028 -0.000050 -0.000002 21 H 0.000299 -0.004961 -0.000005 0.000005 0.000051 0.000000 22 H 0.000643 -0.001947 -0.000025 0.000000 0.000000 0.000000 23 N 0.000019 0.000002 0.000001 -0.000071 -0.000009 0.000001 24 N 0.000009 0.000001 0.000001 -0.000021 0.000006 0.000002 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000008 0.000000 -0.000003 0.000004 0.000000 0.000004 27 H -0.000003 0.000007 0.000000 0.000000 0.000000 0.000000 28 H -0.000597 0.001470 0.000012 0.000004 -0.000005 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 31 O 8.231922 0.227610 0.257293 0.000087 0.000021 0.000001 32 H 0.227610 0.319332 -0.020005 0.000010 -0.000002 0.000000 33 H 0.257293 -0.020005 0.369007 -0.000003 0.000000 0.000000 34 O 0.000087 0.000010 -0.000003 8.142407 0.247340 0.252606 35 H 0.000021 -0.000002 0.000000 0.247340 0.357791 -0.022737 36 H 0.000001 0.000000 0.000000 0.252606 -0.022737 0.371538 37 N -0.010800 0.000353 0.000533 -0.017549 0.000677 0.001381 37 1 Co 0.128332 2 O 0.005590 3 O -0.001493 4 N -0.007141 5 O 0.000005 6 C 0.000328 7 O 0.000124 8 O 0.002193 9 C -0.024155 10 O -0.000034 11 C 0.000242 12 C -0.000131 13 C 0.213659 14 C 0.488165 15 N -0.000007 16 N -0.009606 17 H -0.000170 18 H 0.000009 19 N -0.078652 20 N -0.000003 21 H -0.000018 22 H -0.000001 23 N -0.000001 24 N -0.088760 25 H 0.001341 26 H -0.002770 27 H 0.000000 28 H -0.000002 29 H 0.000000 30 H 0.006832 31 O -0.010800 32 H 0.000353 33 H 0.000533 34 O -0.017549 35 H 0.000677 36 H 0.001381 37 N 6.645320 Mulliken atomic charges: 1 1 Co 0.626445 2 O -0.537622 3 O -0.540917 4 N -0.252703 5 O -0.284762 6 C 0.244140 7 O -0.806871 8 O -0.269513 9 C 0.221144 10 O -0.815607 11 C 0.085560 12 C 0.272695 13 C 0.055761 14 C 0.271491 15 N 0.004545 16 N -0.652132 17 H 0.471810 18 H 0.365983 19 N 0.008419 20 N -0.656408 21 H 0.462348 22 H 0.381269 23 N -0.410423 24 N -0.419380 25 H 0.297487 26 H 0.463272 27 H 0.308022 28 H 0.436170 29 H 0.339638 30 H 0.339062 31 O -0.738670 32 H 0.441601 33 H 0.397931 34 O -0.681739 35 H 0.421445 36 H 0.404300 37 N -0.253793 Sum of Mulliken atomic charges = 0.00000 |
7楼2018-07-13 21:30:49
13014275273
新虫 (小有名气)
- 应助: 0 (幼儿园)
- 金币: 302.1
- 散金: 60
- 红花: 1
- 帖子: 170
- 在线: 45.9小时
- 虫号: 5051791
- 注册: 2016-09-23
- 专业: 药物分析
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Mulliken charges with hydrogens summed into heavy atoms: 1 1 Co 0.626445 2 O -0.537622 3 O -0.540917 4 N -0.252703 5 O -0.284762 6 C 0.244140 7 O 0.030922 8 O -0.269513 9 C 0.221144 10 O 0.028011 11 C 0.085560 12 C 0.272695 13 C 0.055761 14 C 0.271491 15 N 0.004545 16 N 0.108627 19 N 0.008419 20 N 0.087785 23 N -0.070785 24 N -0.080318 31 O 0.100862 34 O 0.144006 37 N -0.253793 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 Co 1.064107 -0.005014 -0.003068 -0.006249 0.000101 0.000566 2 O -0.005014 0.001791 0.000007 0.001138 0.000000 -0.000006 3 O -0.003068 0.000007 -0.004628 0.002326 0.000268 -0.000562 4 N -0.006249 0.001138 0.002326 0.007020 0.000018 0.000175 5 O 0.000101 0.000000 0.000268 0.000018 -0.003478 0.000197 6 C 0.000566 -0.000006 -0.000562 0.000175 0.000197 -0.000817 7 O 0.000042 0.000000 0.000081 0.000001 -0.000012 -0.000068 8 O 0.000117 0.000160 0.000000 0.000001 0.000000 0.000000 9 C 0.000257 -0.000200 -0.000002 0.000061 0.000000 -0.000003 10 O -0.000022 -0.000015 0.000000 -0.000005 0.000000 0.000000 11 C -0.000233 0.000024 -0.000467 -0.000595 -0.000139 0.000644 12 C 0.000109 0.000014 -0.000016 0.000408 0.000000 0.000118 13 C -0.000299 -0.000413 0.000036 0.000006 0.000000 0.000002 14 C 0.000208 -0.000024 0.000032 0.000002 0.000000 -0.000002 15 N 0.000092 0.000001 0.000056 -0.000354 0.000010 0.000030 16 N 0.000003 -0.000001 -0.000013 0.000000 0.000000 -0.000001 17 H 0.000043 0.000000 0.000029 -0.000002 -0.000007 0.000031 18 H 0.000003 0.000000 -0.000005 0.000000 0.000004 0.000006 19 N 0.000054 0.000049 0.000001 0.000000 0.000000 0.000000 20 N -0.000033 -0.000007 -0.000001 -0.000050 0.000000 -0.000001 21 H -0.000052 0.000004 0.000000 -0.000040 0.000000 0.000000 22 H 0.000014 -0.000002 0.000000 0.000000 0.000000 0.000000 23 N 0.000040 0.000000 -0.000009 -0.000059 0.000001 0.000024 24 N 0.000017 -0.000009 0.000000 0.000000 0.000000 0.000000 25 H 0.000007 0.000000 0.000000 0.000000 0.000000 0.000000 26 H -0.000041 0.000000 0.000010 0.000000 0.000000 0.000002 27 H 0.000007 0.000000 0.000000 -0.000003 0.000000 0.000000 28 H -0.000007 0.000000 0.000000 0.000022 0.000000 0.000000 29 H -0.000009 0.000000 0.000000 0.000103 0.000000 0.000002 30 H 0.000002 0.000000 0.000000 0.000000 0.000000 0.000000 31 O -0.042807 -0.002020 -0.001110 -0.002649 -0.000001 -0.000020 32 H 0.000995 0.000148 0.000011 0.000152 0.000000 0.000001 33 H 0.002473 0.000059 0.000091 0.000163 0.000000 -0.000004 34 O -0.042046 -0.001775 -0.001212 -0.002110 -0.000007 0.000019 35 H 0.001446 0.000176 0.000014 0.000096 0.000000 0.000002 36 H 0.002400 0.000061 0.000065 0.000069 0.000002 -0.000021 37 N -0.005631 0.002038 0.001097 0.000149 0.000002 0.000055 7 8 9 10 11 12 1 Co 0.000042 0.000117 0.000257 -0.000022 -0.000233 0.000109 2 O 0.000000 0.000160 -0.000200 -0.000015 0.000024 0.000014 3 O 0.000081 0.000000 -0.000002 0.000000 -0.000467 -0.000016 4 N 0.000001 0.000001 0.000061 -0.000005 -0.000595 0.000408 5 O -0.000012 0.000000 0.000000 0.000000 -0.000139 0.000000 6 C -0.000068 0.000000 -0.000003 0.000000 0.000644 0.000118 7 O -0.000371 0.000000 0.000000 0.000000 0.000001 0.000000 8 O 0.000000 -0.001877 -0.000127 -0.000003 0.000000 0.000000 9 C 0.000000 -0.000127 -0.000660 -0.000044 0.000003 -0.000001 10 O 0.000000 -0.000003 -0.000044 0.000502 0.000000 -0.000002 11 C 0.000001 0.000000 0.000003 0.000000 -0.000707 0.000693 12 C 0.000000 0.000000 -0.000001 -0.000002 0.000693 -0.003396 13 C 0.000001 -0.000220 0.000687 0.000003 0.000000 0.000000 14 C 0.000000 -0.000001 0.000084 0.000000 0.000001 0.000000 15 N 0.000000 0.000000 0.000000 0.000000 -0.000425 -0.000012 16 N -0.000007 0.000000 -0.000004 0.000000 0.000000 0.000000 17 H 0.000024 0.000000 0.000000 0.000000 -0.000011 0.000000 18 H 0.000004 0.000000 0.000000 0.000000 0.000000 0.000000 19 N 0.000000 0.000012 0.000201 0.000000 0.000000 0.000000 20 N 0.000000 0.000000 -0.000001 -0.000007 -0.000004 0.000385 21 H 0.000000 -0.000004 0.000085 0.000061 -0.000001 0.000011 22 H 0.000000 0.000001 0.000000 -0.000001 0.000000 -0.000001 23 N 0.000000 0.000000 0.000000 0.000000 0.000133 0.000648 24 N 0.000000 0.000001 0.000013 0.000000 0.000000 0.000000 25 H -0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000004 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 0.000001 0.000006 28 H 0.000000 0.000000 0.000000 0.000002 0.000000 0.000017 29 H 0.000000 0.000000 0.000000 0.000000 0.000035 -0.000057 30 H 0.000000 0.000000 -0.000002 0.000000 0.000000 0.000000 31 O -0.000001 -0.000003 -0.000180 -0.000013 -0.000082 -0.000021 32 H 0.000000 0.000002 0.000010 -0.000161 0.000004 -0.000004 33 H 0.000001 0.000000 0.000017 -0.000033 0.000011 0.000001 34 O -0.000001 -0.000005 -0.000112 0.000000 -0.000061 -0.000022 35 H 0.000000 0.000007 -0.000025 0.000000 0.000006 0.000003 36 H 0.000000 0.000000 0.000016 0.000000 0.000013 0.000002 37 N 0.000014 0.000014 0.000389 0.000001 0.000008 0.000002 13 14 15 16 17 18 1 Co -0.000299 0.000208 0.000092 0.000003 0.000043 0.000003 2 O -0.000413 -0.000024 0.000001 -0.000001 0.000000 0.000000 3 O 0.000036 0.000032 0.000056 -0.000013 0.000029 -0.000005 4 N 0.000006 0.000002 -0.000354 0.000000 -0.000002 0.000000 5 O 0.000000 0.000000 0.000010 0.000000 -0.000007 0.000004 6 C 0.000002 -0.000002 0.000030 -0.000001 0.000031 0.000006 7 O 0.000001 0.000000 0.000000 -0.000007 0.000024 0.000004 8 O -0.000220 -0.000001 0.000000 0.000000 0.000000 0.000000 9 C 0.000687 0.000084 0.000000 -0.000004 0.000000 0.000000 10 O 0.000003 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000001 -0.000425 0.000000 -0.000011 0.000000 12 C 0.000000 0.000000 -0.000012 0.000000 0.000000 0.000000 13 C -0.000730 0.000511 0.000000 -0.000037 0.000000 0.000000 14 C 0.000511 -0.002517 0.000000 0.000414 0.000002 0.000000 15 N 0.000000 0.000000 0.000634 0.000000 0.000000 0.000000 16 N -0.000037 0.000414 0.000000 -0.000468 -0.000008 -0.000002 17 H 0.000000 0.000002 0.000000 -0.000008 0.000004 -0.000007 18 H 0.000000 0.000000 0.000000 -0.000002 -0.000007 0.000002 19 N -0.000256 -0.000120 0.000000 -0.000022 0.000000 0.000000 20 N 0.000000 0.000000 -0.000019 0.000000 0.000000 0.000000 21 H -0.000016 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 23 N 0.000000 0.000000 -0.000229 0.000000 0.000000 0.000000 24 N 0.000225 0.000460 0.000000 -0.000180 0.000000 0.000000 25 H 0.000003 -0.000016 0.000000 0.000004 0.000000 0.000000 26 H -0.000005 0.000016 0.000000 0.000029 0.000012 0.000003 27 H 0.000000 0.000000 0.000001 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 -0.000148 0.000000 0.000000 0.000000 30 H -0.000024 -0.000001 0.000000 0.000049 0.000000 0.000000 31 O -0.000143 -0.000043 -0.000005 0.000005 0.000002 0.000000 32 H 0.000005 0.000001 0.000000 0.000000 0.000000 0.000000 33 H 0.000011 0.000006 0.000001 -0.000001 0.000000 0.000000 34 O -0.000076 0.000001 -0.000019 0.000003 0.000001 0.000000 35 H -0.000012 -0.000003 0.000001 0.000000 0.000000 0.000000 36 H 0.000001 -0.000006 0.000002 0.000000 0.000000 0.000000 37 N -0.000309 0.000284 0.000000 -0.000017 -0.000006 0.000000 19 20 21 22 23 24 1 Co 0.000054 -0.000033 -0.000052 0.000014 0.000040 0.000017 2 O 0.000049 -0.000007 0.000004 -0.000002 0.000000 -0.000009 3 O 0.000001 -0.000001 0.000000 0.000000 -0.000009 0.000000 4 N 0.000000 -0.000050 -0.000040 0.000000 -0.000059 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 0.000001 0.000000 6 C 0.000000 -0.000001 0.000000 0.000000 0.000024 0.000000 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000012 0.000000 -0.000004 0.000001 0.000000 0.000001 9 C 0.000201 -0.000001 0.000085 0.000000 0.000000 0.000013 10 O 0.000000 -0.000007 0.000061 -0.000001 0.000000 0.000000 11 C 0.000000 -0.000004 -0.000001 0.000000 0.000133 0.000000 12 C 0.000000 0.000385 0.000011 -0.000001 0.000648 0.000000 13 C -0.000256 0.000000 -0.000016 0.000001 0.000000 0.000225 14 C -0.000120 0.000000 0.000000 0.000000 0.000000 0.000460 15 N 0.000000 -0.000019 0.000000 0.000000 -0.000229 0.000000 16 N -0.000022 0.000000 0.000000 0.000000 0.000000 -0.000180 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 N 0.000360 0.000000 -0.000001 0.000000 0.000000 -0.000222 20 N 0.000000 -0.000418 0.000000 0.000001 -0.000124 0.000000 21 H -0.000001 0.000000 -0.000061 0.000006 0.000000 0.000000 22 H 0.000000 0.000001 0.000006 -0.000027 0.000000 0.000000 23 N 0.000000 -0.000124 0.000000 0.000000 0.000261 0.000000 24 N -0.000222 0.000000 0.000000 0.000000 0.000000 0.000410 25 H 0.000001 0.000000 0.000000 0.000000 0.000000 0.000011 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000008 27 H 0.000000 -0.000023 0.000000 0.000000 0.000019 0.000000 28 H 0.000000 -0.000030 -0.000003 0.000001 0.000003 0.000000 29 H 0.000000 0.000037 0.000000 0.000000 -0.000572 0.000000 30 H -0.000122 0.000000 0.000000 0.000000 0.000000 -0.000498 31 O -0.000007 0.000010 0.000050 0.000002 0.000003 0.000003 32 H 0.000000 -0.000001 -0.000043 0.000008 0.000000 0.000000 33 H 0.000001 -0.000001 -0.000002 0.000001 0.000000 0.000000 34 O -0.000012 0.000004 0.000003 0.000000 0.000009 0.000004 35 H 0.000003 -0.000001 0.000000 0.000000 0.000000 0.000000 36 H 0.000003 0.000000 0.000000 0.000000 0.000000 0.000000 37 N -0.000272 0.000000 -0.000011 0.000000 0.000000 -0.000086 25 26 27 28 29 30 1 Co 0.000007 -0.000041 0.000007 -0.000007 -0.000009 0.000002 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000010 0.000000 0.000000 0.000000 0.000000 4 N 0.000000 0.000000 -0.000003 0.000022 0.000103 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000002 0.000000 0.000000 0.000002 0.000000 7 O -0.000001 0.000004 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000002 10 O 0.000000 0.000000 0.000000 0.000002 0.000000 0.000000 11 C 0.000000 0.000000 0.000001 0.000000 0.000035 0.000000 12 C 0.000000 0.000000 0.000006 0.000017 -0.000057 0.000000 13 C 0.000003 -0.000005 0.000000 0.000000 0.000000 -0.000024 14 C -0.000016 0.000016 0.000000 0.000000 0.000000 -0.000001 15 N 0.000000 0.000000 0.000001 0.000000 -0.000148 0.000000 16 N 0.000004 0.000029 0.000000 0.000000 0.000000 0.000049 17 H 0.000000 0.000012 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000003 0.000000 0.000000 0.000000 0.000000 19 N 0.000001 0.000000 0.000000 0.000000 0.000000 -0.000122 20 N 0.000000 0.000000 -0.000023 -0.000030 0.000037 0.000000 21 H 0.000000 0.000000 0.000000 -0.000003 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000001 0.000000 0.000000 23 N 0.000000 0.000000 0.000019 0.000003 -0.000572 0.000000 24 N 0.000011 -0.000008 0.000000 0.000000 0.000000 -0.000498 25 H 0.000001 0.000005 0.000000 0.000000 0.000000 -0.000002 26 H 0.000005 -0.000017 0.000000 0.000000 0.000000 0.000001 27 H 0.000000 0.000000 0.000012 0.000007 -0.000009 0.000000 28 H 0.000000 0.000000 0.000007 0.000016 -0.000001 0.000000 29 H 0.000000 0.000000 -0.000009 -0.000001 0.000834 0.000000 30 H -0.000002 0.000001 0.000000 0.000000 0.000000 0.000684 31 O 0.000000 0.000000 0.000000 -0.000003 0.000000 0.000000 32 H 0.000000 0.000000 0.000000 0.000007 0.000000 0.000000 33 H 0.000000 0.000000 0.000000 0.000001 0.000000 0.000000 34 O 0.000000 0.000000 0.000000 -0.000001 0.000000 0.000000 35 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 36 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 37 N 0.000001 -0.000016 0.000000 0.000000 0.000000 0.000091 31 32 33 34 35 36 1 Co -0.042807 0.000995 0.002473 -0.042046 0.001446 0.002400 2 O -0.002020 0.000148 0.000059 -0.001775 0.000176 0.000061 3 O -0.001110 0.000011 0.000091 -0.001212 0.000014 0.000065 4 N -0.002649 0.000152 0.000163 -0.002110 0.000096 0.000069 5 O -0.000001 0.000000 0.000000 -0.000007 0.000000 0.000002 6 C -0.000020 0.000001 -0.000004 0.000019 0.000002 -0.000021 7 O -0.000001 0.000000 0.000001 -0.000001 0.000000 0.000000 8 O -0.000003 0.000002 0.000000 -0.000005 0.000007 0.000000 9 C -0.000180 0.000010 0.000017 -0.000112 -0.000025 0.000016 10 O -0.000013 -0.000161 -0.000033 0.000000 0.000000 0.000000 11 C -0.000082 0.000004 0.000011 -0.000061 0.000006 0.000013 12 C -0.000021 -0.000004 0.000001 -0.000022 0.000003 0.000002 13 C -0.000143 0.000005 0.000011 -0.000076 -0.000012 0.000001 14 C -0.000043 0.000001 0.000006 0.000001 -0.000003 -0.000006 15 N -0.000005 0.000000 0.000001 -0.000019 0.000001 0.000002 16 N 0.000005 0.000000 -0.000001 0.000003 0.000000 0.000000 17 H 0.000002 0.000000 0.000000 0.000001 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 N -0.000007 0.000000 0.000001 -0.000012 0.000003 0.000003 20 N 0.000010 -0.000001 -0.000001 0.000004 -0.000001 0.000000 21 H 0.000050 -0.000043 -0.000002 0.000003 0.000000 0.000000 22 H 0.000002 0.000008 0.000001 0.000000 0.000000 0.000000 23 N 0.000003 0.000000 0.000000 0.000009 0.000000 0.000000 24 N 0.000003 0.000000 0.000000 0.000004 0.000000 0.000000 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 H -0.000003 0.000007 0.000001 -0.000001 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 31 O 0.081060 -0.001852 -0.004636 0.000184 -0.000008 -0.000004 32 H -0.001852 0.001051 0.000825 -0.000005 0.000000 0.000000 33 H -0.004636 0.000825 0.005177 -0.000004 0.000000 0.000000 34 O 0.000184 -0.000005 -0.000004 0.076304 -0.002314 -0.003954 35 H -0.000008 0.000000 0.000000 -0.002314 0.000510 0.000738 36 H -0.000004 0.000000 0.000000 -0.003954 0.000738 0.003219 37 N -0.002039 0.000032 0.000149 -0.001915 0.000084 0.000204 37 1 Co -0.005631 2 O 0.002038 3 O 0.001097 4 N 0.000149 5 O 0.000002 6 C 0.000055 7 O 0.000014 8 O 0.000014 9 C 0.000389 10 O 0.000001 11 C 0.000008 12 C 0.000002 13 C -0.000309 14 C 0.000284 15 N 0.000000 16 N -0.000017 17 H -0.000006 18 H 0.000000 19 N -0.000272 20 N 0.000000 21 H -0.000011 22 H 0.000000 23 N 0.000000 24 N -0.000086 25 H 0.000001 26 H -0.000016 27 H 0.000000 28 H 0.000000 29 H 0.000000 30 H 0.000091 31 O -0.002039 32 H 0.000032 33 H 0.000149 34 O -0.001915 35 H 0.000084 36 H 0.000204 37 N 0.004119 Mulliken atomic spin densities: 1 1 Co 0.967591 2 O -0.003816 3 O -0.006971 4 N -0.000207 5 O -0.003038 6 C 0.000367 7 O -0.000288 8 O -0.001923 9 C 0.000461 10 O 0.000264 11 C -0.001149 12 C -0.001113 13 C -0.001048 14 C -0.000709 15 N -0.000384 16 N -0.000255 17 H 0.000107 18 H 0.000006 19 N -0.000350 20 N -0.000282 21 H -0.000014 22 H 0.000003 23 N 0.000147 24 N 0.000139 25 H 0.000013 26 H -0.000007 27 H 0.000017 28 H 0.000030 29 H 0.000217 30 H 0.000178 31 O 0.023670 32 H 0.001188 33 H 0.004303 34 O 0.020882 35 H 0.000725 36 H 0.002811 37 N -0.001567 Sum of Mulliken atomic spin densities = 1.00000 Electronic spatial extent (au): <R**2>= 7242.3000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1207 Y= -2.1963 Z= 0.6294 Tot= 2.2879 Quadrupole moment (field-independent basis, Debye-Ang): XX= -113.2882 YY= -153.0359 ZZ= -127.1622 XY= 53.2720 XZ= -0.8114 YZ= -8.6809 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 17.8739 YY= -21.8738 ZZ= 3.9999 XY= 53.2720 XZ= -0.8114 YZ= -8.6809 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -6.5005 YYY= -17.2281 ZZZ= 4.2642 XYY= -12.7826 XXY= -1.7113 XXZ= 11.3368 XZZ= 3.8446 YZZ= -15.5940 YYZ= 38.8761 XYZ= -28.3828 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3869.3842 YYYY= -3082.5217 ZZZZ= -481.8843 XXXY= 974.6841 XXXZ= 84.3414 YYYX= 549.0172 YYYZ= -162.6504 ZZZX= -29.1136 ZZZY= -48.4931 XXYY= -1476.8046 XXZZ= -1022.8421 YYZZ= -656.4067 XXYZ= 18.9881 YYXZ= 5.0728 ZZXY= 0.0758 N-N= 2.513707875753D+03 E-N=-1.252784337242D+04 KE= 2.031798927289D+03 |
8楼2018-07-13 21:32:08
13014275273
新虫 (小有名气)
- 应助: 0 (幼儿园)
- 金币: 302.1
- 散金: 60
- 红花: 1
- 帖子: 170
- 在线: 45.9小时
- 虫号: 5051791
- 注册: 2016-09-23
- 专业: 药物分析
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Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 Co(59) 0.00000 0.00168 0.00060 0.00056 2 O(17) 0.00813 -4.92990 -1.75911 -1.64444 3 O(17) 0.00364 -2.20856 -0.78807 -0.73670 4 N(14) 0.00365 1.17893 0.42067 0.39325 5 O(17) -0.00010 0.06312 0.02252 0.02106 6 C(13) 0.00053 0.59115 0.21094 0.19719 7 O(17) -0.00005 0.03069 0.01095 0.01024 8 O(17) 0.00016 -0.09398 -0.03353 -0.03135 9 C(13) 0.00040 0.45458 0.16221 0.15163 10 O(17) 0.00048 -0.29231 -0.10430 -0.09751 11 C(13) 0.00026 0.29394 0.10489 0.09805 12 C(13) 0.00019 0.21155 0.07549 0.07057 13 C(13) 0.00002 0.02474 0.00883 0.00825 14 C(13) 0.00062 0.69242 0.24707 0.23097 15 N(14) 0.00050 0.16235 0.05793 0.05415 16 N(14) -0.00001 -0.00247 -0.00088 -0.00083 17 H(1) 0.00006 0.25211 0.08996 0.08410 18 H(1) 0.00000 0.00096 0.00034 0.00032 19 N(14) 0.00045 0.14572 0.05200 0.04861 20 N(14) 0.00017 0.05526 0.01972 0.01843 21 H(1) -0.00002 -0.07532 -0.02688 -0.02513 22 H(1) 0.00000 -0.01257 -0.00449 -0.00419 23 N(14) -0.00004 -0.01407 -0.00502 -0.00469 24 N(14) -0.00008 -0.02689 -0.00959 -0.00897 25 H(1) 0.00001 0.02358 0.00841 0.00787 26 H(1) 0.00001 0.02612 0.00932 0.00871 27 H(1) 0.00000 0.02155 0.00769 0.00719 28 H(1) 0.00001 0.03029 0.01081 0.01010 29 H(1) 0.00003 0.14854 0.05300 0.04955 30 H(1) 0.00003 0.11769 0.04199 0.03926 31 O(17) 0.12354 -74.89062 -26.72283 -24.98082 32 H(1) 0.00053 2.36580 0.84417 0.78914 33 H(1) 0.00129 5.76365 2.05661 1.92255 34 O(17) 0.10260 -62.19312 -22.19205 -20.74539 35 H(1) -0.00011 -0.47351 -0.16896 -0.15795 36 H(1) 0.00058 2.60615 0.92994 0.86932 37 N(14) 0.00126 0.40555 0.14471 0.13528 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -1.310283 -1.470846 2.781130 2 Atom -0.006631 0.009622 -0.002991 3 Atom 0.002137 -0.006060 0.003924 4 Atom 0.022652 -0.013709 -0.008943 5 Atom -0.006881 0.009869 -0.002988 6 Atom -0.000102 0.005841 -0.005739 7 Atom -0.001773 0.003206 -0.001433 8 Atom -0.006230 0.007323 -0.001093 9 Atom 0.000521 0.004409 -0.004930 10 Atom -0.004100 0.004764 -0.000663 11 Atom 0.010148 -0.003986 -0.006162 12 Atom 0.007054 -0.001416 -0.005637 13 Atom 0.010056 -0.004389 -0.005667 14 Atom 0.006899 -0.001833 -0.005066 15 Atom 0.003661 -0.001334 -0.002327 16 Atom 0.002251 0.000712 -0.002963 17 Atom -0.004118 0.007260 -0.003142 18 Atom -0.001191 0.002275 -0.001084 19 Atom 0.003228 -0.001301 -0.001927 20 Atom 0.002338 0.000750 -0.003088 21 Atom -0.005933 0.010939 -0.005006 22 Atom -0.001754 0.002829 -0.001075 23 Atom 0.003276 -0.001492 -0.001784 24 Atom 0.003059 -0.001413 -0.001647 25 Atom 0.001089 0.000042 -0.001131 26 Atom 0.000029 0.002295 -0.002323 27 Atom 0.001095 0.000114 -0.001208 28 Atom 0.000335 0.002298 -0.002633 29 Atom 0.001951 -0.000993 -0.000958 30 Atom 0.001914 -0.000957 -0.000957 31 Atom -0.060758 -0.016325 0.077084 32 Atom -0.009797 0.004911 0.004886 33 Atom -0.009629 -0.006774 0.016402 34 Atom -0.054743 -0.066969 0.121712 35 Atom -0.011516 -0.001847 0.013363 36 Atom -0.008063 -0.004327 0.012389 37 Atom 0.020416 -0.011643 -0.008773 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.062672 0.131186 -0.851639 2 Atom -0.005299 -0.001142 0.007600 3 Atom -0.003012 -0.002460 -0.001885 4 Atom 0.003602 0.002990 -0.000762 5 Atom -0.001540 -0.002509 -0.001058 6 Atom -0.008167 0.000227 -0.000428 7 Atom 0.000498 -0.000268 0.000654 8 Atom -0.003099 0.002141 -0.000011 9 Atom -0.007822 -0.001145 0.001895 10 Atom 0.001902 -0.000509 -0.001395 11 Atom -0.006220 0.001513 -0.000252 12 Atom 0.004044 0.000812 -0.000147 13 Atom -0.005365 -0.001966 0.000601 14 Atom 0.004059 0.000347 0.000827 15 Atom -0.001449 0.000630 -0.000139 16 Atom 0.003377 0.000323 0.000465 17 Atom 0.000642 0.000026 0.002156 18 Atom 0.000488 0.000041 0.000526 19 Atom -0.001131 -0.000017 -0.000054 20 Atom 0.003702 0.000297 -0.000331 21 Atom 0.001111 -0.000036 -0.002557 22 Atom 0.000436 -0.000139 -0.001632 23 Atom -0.000066 0.000339 -0.000083 24 Atom 0.000010 -0.000348 0.000043 25 Atom 0.001661 0.000194 0.000139 26 Atom 0.003687 0.000624 0.000794 27 Atom 0.001783 0.000060 0.000020 28 Atom 0.004273 -0.000751 -0.000991 29 Atom 0.000330 0.000285 0.000028 30 Atom 0.000376 -0.000133 -0.000027 31 Atom -0.006508 0.008384 -0.082081 32 Atom 0.004108 -0.002088 -0.012107 33 Atom 0.000137 0.000810 0.001027 34 Atom 0.001573 0.039942 0.010816 35 Atom -0.001251 -0.000641 0.010528 36 Atom 0.003259 -0.003859 -0.008327 37 Atom 0.005184 -0.000183 -0.000911 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -1.6392 -207.000 -73.863 -69.048 0.1123 0.9763 0.1848 1 Co(59) Bbb -1.3108 -165.524 -59.063 -55.213 0.9931 -0.1041 -0.0535 Bcc 2.9500 372.525 132.926 124.261 0.0330 -0.1895 0.9813 Baa -0.0086 0.624 0.223 0.208 0.8433 0.3961 -0.3633 2 O(17) Bbb -0.0059 0.426 0.152 0.142 0.4794 -0.2486 0.8416 Bcc 0.0145 -1.050 -0.375 -0.350 -0.2431 0.8839 0.3996 Baa -0.0076 0.552 0.197 0.184 0.3379 0.9148 0.2212 3 O(17) Bbb 0.0020 -0.143 -0.051 -0.048 0.7375 -0.4034 0.5416 Bcc 0.0057 -0.409 -0.146 -0.136 -0.5847 0.0199 0.8110 Baa -0.0143 -0.551 -0.196 -0.184 -0.1112 0.9732 0.2013 4 N(14) Bbb -0.0090 -0.347 -0.124 -0.116 -0.0683 -0.2096 0.9754 Bcc 0.0233 0.897 0.320 0.299 0.9914 0.0947 0.0898 Baa -0.0083 0.600 0.214 0.200 0.8915 0.1013 0.4415 5 O(17) Bbb -0.0018 0.128 0.046 0.043 -0.4457 0.0224 0.8949 Bcc 0.0101 -0.728 -0.260 -0.243 -0.0808 0.9946 -0.0651 Baa -0.0059 -0.786 -0.280 -0.262 0.7026 0.5088 0.4975 6 C(13) Bbb -0.0057 -0.767 -0.274 -0.256 -0.4215 -0.2658 0.8670 Bcc 0.0116 1.553 0.554 0.518 -0.5733 0.8189 -0.0277 Baa -0.0020 0.147 0.052 0.049 0.8338 -0.1458 0.5325 7 O(17) Bbb -0.0013 0.095 0.034 0.032 -0.5448 -0.0612 0.8363 Bcc 0.0033 -0.242 -0.086 -0.081 0.0894 0.9874 0.1304 Baa -0.0076 0.548 0.196 0.183 0.9317 0.1935 -0.3072 8 O(17) Bbb -0.0004 0.032 0.011 0.011 0.2891 0.1167 0.9502 Bcc 0.0080 -0.580 -0.207 -0.194 -0.2197 0.9741 -0.0528 Baa -0.0057 -0.769 -0.275 -0.257 0.6578 0.5938 -0.4633 9 C(13) Bbb -0.0051 -0.684 -0.244 -0.228 0.4441 0.1909 0.8754 Bcc 0.0108 1.453 0.519 0.485 -0.6083 0.7816 0.1381 Baa -0.0045 0.326 0.116 0.109 0.9796 -0.1920 0.0602 10 O(17) Bbb -0.0010 0.072 0.026 0.024 -0.0128 0.2392 0.9709 Bcc 0.0055 -0.398 -0.142 -0.133 0.2008 0.9518 -0.2319 Baa -0.0066 -0.887 -0.316 -0.296 -0.3097 -0.6701 0.6746 11 C(13) Bbb -0.0060 -0.806 -0.288 -0.269 0.1831 0.6542 0.7339 Bcc 0.0126 1.693 0.604 0.565 0.9330 -0.3508 0.0799 Baa -0.0057 -0.771 -0.275 -0.257 -0.1038 0.1305 0.9860 12 C(13) Bbb -0.0030 -0.398 -0.142 -0.133 -0.3583 0.9199 -0.1595 Bcc 0.0087 1.169 0.417 0.390 0.9278 0.3699 0.0487 Baa -0.0062 -0.828 -0.296 -0.276 0.3278 0.9295 0.1690 13 C(13) Bbb -0.0059 -0.791 -0.282 -0.264 0.0543 -0.1972 0.9789 Bcc 0.0121 1.619 0.578 0.540 0.9432 -0.3117 -0.1151 Baa -0.0053 -0.713 -0.254 -0.238 0.0781 -0.3160 0.9455 14 C(13) Bbb -0.0032 -0.431 -0.154 -0.144 -0.3623 0.8746 0.3222 Bcc 0.0085 1.144 0.408 0.382 0.9288 0.3677 0.0461 Baa -0.0024 -0.092 -0.033 -0.031 -0.1075 -0.0171 0.9941 15 N(14) Bbb -0.0017 -0.066 -0.024 -0.022 0.2548 0.9660 0.0442 Bcc 0.0041 0.159 0.057 0.053 0.9610 -0.2580 0.0995 Baa -0.0030 -0.117 -0.042 -0.039 0.0430 -0.1616 0.9859 16 N(14) Bbb -0.0020 -0.075 -0.027 -0.025 -0.6257 0.7650 0.1527 Bcc 0.0050 0.192 0.069 0.064 0.7789 0.6234 0.0682 Baa -0.0042 -2.224 -0.794 -0.742 0.9849 -0.0839 0.1515 17 H(1) Bbb -0.0036 -1.896 -0.677 -0.633 -0.1647 -0.1834 0.9691 Bcc 0.0077 4.121 1.470 1.375 0.0535 0.9794 0.1945 Baa -0.0013 -0.677 -0.241 -0.226 0.9438 -0.1720 0.2824 18 H(1) Bbb -0.0012 -0.616 -0.220 -0.205 -0.3022 -0.1023 0.9477 Bcc 0.0024 1.292 0.461 0.431 0.1341 0.9798 0.1485 Baa -0.0019 -0.075 -0.027 -0.025 0.0356 0.1472 0.9885 19 N(14) Bbb -0.0016 -0.060 -0.021 -0.020 0.2267 0.9621 -0.1514 Bcc 0.0035 0.135 0.048 0.045 0.9733 -0.2295 -0.0008 Baa -0.0033 -0.126 -0.045 -0.042 -0.2497 0.3050 0.9190 20 N(14) Bbb -0.0021 -0.079 -0.028 -0.026 -0.5767 0.7155 -0.3942 Bcc 0.0053 0.206 0.073 0.069 0.7778 0.6285 0.0028 Baa -0.0060 -3.219 -1.149 -1.074 0.9753 -0.0939 -0.1999 21 H(1) Bbb -0.0054 -2.869 -1.024 -0.957 0.2115 0.1373 0.9677 Bcc 0.0114 6.088 2.172 2.031 0.0635 0.9861 -0.1537 Baa -0.0018 -0.959 -0.342 -0.320 0.9864 -0.1290 -0.1019 22 H(1) Bbb -0.0017 -0.888 -0.317 -0.296 0.1393 0.3261 0.9350 Bcc 0.0035 1.847 0.659 0.616 0.0874 0.9365 -0.3396 Baa -0.0018 -0.070 -0.025 -0.023 -0.0617 0.2293 0.9714 23 N(14) Bbb -0.0015 -0.057 -0.020 -0.019 0.0297 0.9732 -0.2279 Bcc 0.0033 0.127 0.045 0.042 0.9977 -0.0148 0.0669 Baa -0.0017 -0.065 -0.023 -0.022 0.0727 -0.1599 0.9845 24 N(14) Bbb -0.0014 -0.054 -0.019 -0.018 0.0103 0.9871 0.1595 Bcc 0.0031 0.119 0.042 0.040 0.9973 0.0014 -0.0734 Baa -0.0012 -0.628 -0.224 -0.209 -0.5939 0.7999 0.0862 25 H(1) Bbb -0.0011 -0.612 -0.218 -0.204 -0.0042 -0.1102 0.9939 Bcc 0.0023 1.240 0.442 0.414 0.8045 0.5899 0.0688 Baa -0.0027 -1.440 -0.514 -0.480 0.8076 -0.5767 -0.1230 26 H(1) Bbb -0.0025 -1.310 -0.468 -0.437 0.0208 -0.1806 0.9833 Bcc 0.0052 2.750 0.981 0.917 0.5893 0.7967 0.1338 Baa -0.0013 -0.669 -0.239 -0.223 -0.5554 0.7177 0.4200 27 H(1) Bbb -0.0012 -0.640 -0.228 -0.214 0.2427 -0.3432 0.9074 Bcc 0.0025 1.309 0.467 0.437 0.7953 0.6059 0.0164 Baa -0.0031 -1.639 -0.585 -0.547 0.7672 -0.6314 -0.1131 28 H(1) Bbb -0.0028 -1.500 -0.535 -0.500 0.1787 0.0411 0.9830 Bcc 0.0059 3.138 1.120 1.047 0.6161 0.7744 -0.1444 Baa -0.0010 -0.549 -0.196 -0.183 -0.1161 0.9909 0.0684 29 H(1) Bbb -0.0010 -0.526 -0.188 -0.175 -0.0876 -0.0789 0.9930 Bcc 0.0020 1.075 0.384 0.359 0.9894 0.1093 0.0960 Baa -0.0010 -0.537 -0.192 -0.179 -0.1150 0.9700 0.2142 30 H(1) Bbb -0.0010 -0.513 -0.183 -0.171 0.0723 -0.2069 0.9757 Bcc 0.0020 1.050 0.375 0.350 0.9907 0.1277 -0.0464 Baa -0.0647 4.679 1.669 1.561 0.3913 0.8062 0.4437 31 O(17) Bbb -0.0608 4.396 1.569 1.466 0.9185 -0.3126 -0.2420 Bcc 0.1254 -9.075 -3.238 -3.027 0.0564 -0.5023 0.8629 Baa -0.0110 -5.878 -2.097 -1.961 0.9266 -0.3478 -0.1431 32 H(1) Bbb -0.0067 -3.569 -1.273 -1.190 0.3414 0.6181 0.7081 Bcc 0.0177 9.447 3.371 3.151 0.1578 0.7050 -0.6915 Baa -0.0097 -5.153 -1.839 -1.719 0.9989 -0.0370 -0.0296 33 H(1) Bbb -0.0068 -3.636 -1.298 -1.213 0.0356 0.9983 -0.0454 Bcc 0.0165 8.789 3.136 2.932 0.0312 0.0443 0.9985 Baa -0.0677 4.899 1.748 1.634 0.1538 0.9841 -0.0886 34 O(17) Bbb -0.0632 4.576 1.633 1.526 0.9654 -0.1688 -0.1986 Bcc 0.1309 -9.474 -3.381 -3.160 0.2104 0.0550 0.9761 Baa -0.0117 -6.248 -2.229 -2.084 0.9829 0.1775 -0.0494 35 H(1) Bbb -0.0071 -3.777 -1.348 -1.260 -0.1803 0.8721 -0.4548 Bcc 0.0188 10.025 3.577 3.344 -0.0376 0.4560 0.8892 Baa -0.0100 -5.342 -1.906 -1.782 0.8154 -0.5742 -0.0730 36 H(1) Bbb -0.0068 -3.603 -1.286 -1.202 0.5464 0.7221 0.4243 Bcc 0.0168 8.945 3.192 2.984 -0.1909 -0.3858 0.9026 Baa -0.0127 -0.488 -0.174 -0.163 -0.1499 0.9641 0.2192 37 N(14) Bbb -0.0086 -0.331 -0.118 -0.110 0.0446 -0.2149 0.9756 Bcc 0.0212 0.819 0.292 0.273 0.9877 0.1560 -0.0108 --------------------------------------------------------------------------------- |
9楼2018-07-13 21:32:35
13014275273
新虫 (小有名气)
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- 在线: 45.9小时
- 虫号: 5051791
- 注册: 2016-09-23
- 专业: 药物分析
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No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri Jul 13 18:28:39 2018, MaxMem= 33554432 cpu: 1.0 (Enter C:\G09W\l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10731 NPrTT= 82079 LenC2= 10062 LenP2D= 43159. LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Fri Jul 13 18:28:41 2018, MaxMem= 33554432 cpu: 2.0 (Enter C:\G09W\l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Jul 13 18:28:42 2018, MaxMem= 33554432 cpu: 0.0 (Enter C:\G09W\l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 1 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Fri Jul 13 18:30:34 2018, MaxMem= 33554432 cpu: 112.0 (Enter C:\G09W\l716.exe) Dipole =-4.74813008D-02-8.64095322D-01 2.47640313D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 27 0.003707888 -0.002233044 0.005038868 2 8 -0.003698161 -0.001299337 -0.000985049 3 8 -0.001718488 0.003033583 0.000012945 4 7 0.001549603 0.001029572 -0.000672567 5 8 -0.000025171 -0.000582976 -0.000131532 6 6 0.000747858 0.001178302 -0.000109671 7 8 -0.000396930 -0.000738282 0.000871051 8 8 -0.000597541 -0.000426063 -0.000052225 9 6 0.002946355 -0.000473280 0.000053787 10 8 0.000399032 -0.001077264 0.001976489 11 6 -0.001150200 -0.000596489 0.000665644 12 6 0.000618352 -0.001068314 0.000104668 13 6 -0.000696782 0.000896195 0.000181301 14 6 0.000143443 0.000388821 -0.000345817 15 7 0.000114798 0.000116662 0.000295778 16 7 0.000098710 -0.000076747 0.000738595 17 1 0.000638624 -0.000577613 -0.000616861 18 1 0.000565394 0.001349648 -0.000400879 19 7 0.000078131 0.000294297 0.000037305 20 7 0.000449322 -0.000472936 0.000157421 21 1 -0.000562442 0.001099497 0.000288773 22 1 0.000109360 -0.000487425 -0.000502927 23 7 0.000653693 -0.000052249 -0.000214783 24 7 -0.001593671 0.000025215 0.000095945 25 1 0.000175586 -0.000034174 -0.000053413 26 1 -0.000971687 -0.000129470 -0.000612279 27 1 -0.000638042 0.000297025 0.000020290 28 1 0.000232639 0.000522582 -0.000128016 29 1 -0.000332913 0.000092123 0.000000716 30 1 0.000350417 -0.000043736 -0.000162546 31 8 0.000946399 -0.000725537 -0.017689175 32 1 0.000503054 -0.000132550 -0.001180027 33 1 -0.000897974 0.002883220 0.007243288 34 8 0.001198427 -0.000273708 0.008002877 35 1 -0.000566852 -0.003846140 -0.000788692 36 1 -0.001013105 0.002747328 -0.001123505 37 7 -0.001367123 -0.000606734 -0.000015777 ------------------------------------------------------------------- Cartesian Forces: Max 0.017689175 RMS 0.002292680 Leave Link 716 at Fri Jul 13 18:30:34 2018, MaxMem= 33554432 cpu: 0.0 (Enter C:\G09W\l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Near-zero distance in Tors. Error termination via Lnk1e in C:\G09W\l103.exe at Fri Jul 13 18:30:34 2018. Job cpu time: 0 days 0 hours 35 minutes 33.0 seconds. File lengths (MBytes): RWF= 64 Int= 0 D2E= 0 Chk= 2 Scr= 1 |
10楼2018-07-13 21:32:58
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