AMS 2021.106 r99350 2021-12-03 2023-06-07T20:51:39.000 GEOMETRY OPTIMIZATION DFT Becke88 Perdew86 Becke88 Perdew86 1407.608958 AuxInfo=1/0/N:1;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;2;3;4;5;6;7/rA:25O0WWWWWWOOOOOOOOOOOOO1O1O1O1O1O1/rB:;;;;;;s2s3;s3s4;s4s5;s2s5;s3s6;s5s6;s5s7;s3s7;s4s6;s2s6;s2s7;s4s7;s2;s4;s6;s7;s3;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; VWN Restricted Restricted 0.00000 1.0E-08 1000 conjugate-gradient 37.50000 2.76000 1 3 968.47028194 2188.76640767 Acetonitrile DFT VWN Restricted Restricted Point Charge Nuclei Frozen Orbital(s) Task GeometryOptimization System Atoms O 0.0 0.0 0.0 adf.R=1.517 W 2.358712 0.0 0.0 adf.R=1.992 W 0.0 2.358712 0.0 adf.R=1.992 W -2.358712 0.0 0.0 adf.R=1.992 W 0.0 -2.358712 0.0 adf.R=1.992 W 0.0 0.0 2.358712 adf.R=1.992 W 0.0 0.0 -2.358712 adf.R=1.992 O 1.878892 1.878892 0.0 adf.R=1.517 O -1.878892 1.878892 0.0 adf.R=1.517 O -1.878892 -1.878892 0.0 adf.R=1.517 O 1.878892 -1.878892 0.0 adf.R=1.517 O 0.0 1.878892 1.878892 adf.R=1.517 O 0.0 -1.878892 1.878892 adf.R=1.517 O 0.0 -1.878892 -1.878892 adf.R=1.517 O 0.0 1.878892 -1.878892 adf.R=1.517 O -1.878892 0.0 1.878892 adf.R=1.517 O 1.878892 0.0 1.878892 adf.R=1.517 O 1.878892 0.0 -1.878892 adf.R=1.517 O -1.878892 0.0 -1.878892 adf.R=1.517 O 4.083579 0.0 0.0 adf.R=1.517 O -4.083579 0.0 0.0 adf.R=1.517 O 0.0 0.0 4.083579 adf.R=1.517 O 0.0 0.0 -4.083579 adf.R=1.517 O 0.0 4.083579 0.0 adf.R=1.517 O 0.0 -4.083579 0.0 adf.R=1.517 End Charge -2.0 BondOrders 2 1 1.0 2 8 1.0 2 11 1.0 2 17 1.0 2 18 1.0 2 20 1.0 3 1 1.0 3 8 1.0 3 9 1.0 3 12 1.0 3 15 1.0 3 24 1.0 4 1 1.0 4 9 1.0 4 10 1.0 4 16 1.0 4 19 1.0 4 21 1.0 5 1 1.0 5 10 1.0 5 11 1.0 5 13 1.0 5 14 1.0 5 25 1.0 6 1 1.0 6 12 1.0 6 13 1.0 6 16 1.0 6 17 1.0 6 22 1.0 7 1 1.0 7 14 1.0 7 15 1.0 7 18 1.0 7 19 1.0 7 23 1.0 End End Engine ADF Basis Type TZP End XC GGA BP86 End Solvation Surf Delley Solv name=Acetonitrile cav0=0.0 cav1=0.0067639 Charged method=CONJ C-Mat POT SCF VAR ALL CSMRSP End EndEngine O(H) -2 SCF CONVERGED 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T1.g:1 T1.g:1 T1.g:1 T1.g:1 T1.g:1 T1.g:1 T1.g:1 T1.g:1 T1.g:1 T1.g:1 T1.g:1 T1.g:1 T1.g:1 T1.g:1 T1.g:1 T1.g:1 T1.g:1 T1.g:1 T1.g:1 T1.g:1 T1.g:2 T1.g:2 T1.g:2 T1.g:2 T1.g:2 T1.g:2 T1.g:2 T1.g:2 T1.g:2 T1.g:2 T1.g:2 T1.g:2 T1.g:2 T1.g:2 T1.g:2 T1.g:2 T1.g:2 T1.g:2 T1.g:2 T1.g:2 T1.g:3 T1.g:3 T1.g:3 T1.g:3 T1.g:3 T1.g:3 T1.g:3 T1.g:3 T1.g:3 T1.g:3 T1.g:3 T1.g:3 T1.g:3 T1.g:3 T1.g:3 T1.g:3 T1.g:3 T1.g:3 T1.g:3 T1.g:3 T2.g:1 T2.g:1 T2.g:1 T2.g:1 T2.g:1 T2.g:1 T2.g:1 T2.g:1 T2.g:1 T2.g:1 T2.g:1 T2.g:1 T2.g:1 T2.g:1 T2.g:1 T2.g:1 T2.g:1 T2.g:1 T2.g:1 T2.g:1 T2.g:1 T2.g:1 T2.g:1 T2.g:1 T2.g:1 T2.g:1 T2.g:1 T2.g:1 T2.g:1 T2.g:2 T2.g:2 T2.g:2 T2.g:2 T2.g:2 T2.g:2 T2.g:2 T2.g:2 T2.g:2 T2.g:2 T2.g:2 T2.g:2 T2.g:2 T2.g:2 T2.g:2 T2.g:2 T2.g:2 T2.g:2 T2.g:2 T2.g:2 T2.g:2 T2.g:2 T2.g:2 T2.g:2 T2.g:2 T2.g:2 T2.g:2 T2.g:2 T2.g:2 T2.g:3 T2.g:3 T2.g:3 T2.g:3 T2.g:3 T2.g:3 T2.g:3 T2.g:3 T2.g:3 T2.g:3 T2.g:3 T2.g:3 T2.g:3 T2.g:3 T2.g:3 T2.g:3 T2.g:3 T2.g:3 T2.g:3 T2.g:3 T2.g:3 T2.g:3 T2.g:3 T2.g:3 T2.g:3 T2.g:3 T2.g:3 T2.g:3 T2.g:3 A2.u A2.u A2.u A2.u A2.u A2.u A2.u A2.u A1.u E.u:1 E.u:1 E.u:1 E.u:1 E.u:1 E.u:1 E.u:1 E.u:1 E.u:1 E.u:2 E.u:2 E.u:2 E.u:2 E.u:2 E.u:2 E.u:2 E.u:2 E.u:2 T2.u:1 T2.u:1 T2.u:1 T2.u:1 T2.u:1 T2.u:1 T2.u:1 T2.u:1 T2.u:1 T2.u:1 T2.u:1 T2.u:1 T2.u:1 T2.u:1 T2.u:1 T2.u:1 T2.u:1 T2.u:1 T2.u:1 T2.u:1 T2.u:1 T2.u:1 T2.u:1 T2.u:1 T2.u:1 T2.u:1 T2.u:1 T2.u:1 T2.u:2 T2.u:2 T2.u:2 T2.u:2 T2.u:2 T2.u:2 T2.u:2 T2.u:2 T2.u:2 T2.u:2 T2.u:2 T2.u:2 T2.u:2 T2.u:2 T2.u:2 T2.u:2 T2.u:2 T2.u:2 T2.u:2 T2.u:2 T2.u:2 T2.u:2 T2.u:2 T2.u:2 T2.u:2 T2.u:2 T2.u:2 T2.u:2 T2.u:3 T2.u:3 T2.u:3 T2.u:3 T2.u:3 T2.u:3 T2.u:3 T2.u:3 T2.u:3 T2.u:3 T2.u:3 T2.u:3 T2.u:3 T2.u:3 T2.u:3 T2.u:3 T2.u:3 T2.u:3 T2.u:3 T2.u:3 T2.u:3 T2.u:3 T2.u:3 T2.u:3 T2.u:3 T2.u:3 T2.u:3 T2.u:3 T1.u:1 T1.u:1 T1.u:1 T1.u:1 T1.u:1 T1.u:1 T1.u:1 T1.u:1 T1.u:1 T1.u:1 T1.u:1 T1.u:1 T1.u:1 T1.u:1 T1.u:1 T1.u:1 T1.u:1 T1.u:1 T1.u:1 T1.u:1 T1.u:1 T1.u:1 T1.u:1 T1.u:1 T1.u:1 T1.u:1 T1.u:1 T1.u:1 T1.u:1 T1.u:1 T1.u:1 T1.u:1 T1.u:1 T1.u:1 T1.u:1 T1.u:1 T1.u:1 T1.u:1 T1.u:1 T1.u:1 T1.u:1 T1.u:1 T1.u:1 T1.u:1 T1.u:1 T1.u:1 T1.u:1 T1.u:1 T1.u:1 T1.u:1 T1.u:2 T1.u:2 T1.u:2 T1.u:2 T1.u:2 T1.u:2 T1.u:2 T1.u:2 T1.u:2 T1.u:2 T1.u:2 T1.u:2 T1.u:2 T1.u:2 T1.u:2 T1.u:2 T1.u:2 T1.u:2 T1.u:2 T1.u:2 T1.u:2 T1.u:2 T1.u:2 T1.u:2 T1.u:2 T1.u:2 T1.u:2 T1.u:2 T1.u:2 T1.u:2 T1.u:2 T1.u:2 T1.u:2 T1.u:2 T1.u:2 T1.u:2 T1.u:2 T1.u:2 T1.u:2 T1.u:2 T1.u:2 T1.u:2 T1.u:2 T1.u:2 T1.u:2 T1.u:2 T1.u:2 T1.u:2 T1.u:2 T1.u:2 T1.u:3 T1.u:3 T1.u:3 T1.u:3 T1.u:3 T1.u:3 T1.u:3 T1.u:3 T1.u:3 T1.u:3 T1.u:3 T1.u:3 T1.u:3 T1.u:3 T1.u:3 T1.u:3 T1.u:3 T1.u:3 T1.u:3 T1.u:3 T1.u:3 T1.u:3 T1.u:3 T1.u:3 T1.u:3 T1.u:3 T1.u:3 T1.u:3 T1.u:3 T1.u:3 T1.u:3 T1.u:3 T1.u:3 T1.u:3 T1.u:3 T1.u:3 T1.u:3 T1.u:3 T1.u:3 T1.u:3 T1.u:3 T1.u:3 T1.u:3 T1.u:3 T1.u:3 T1.u:3 T1.u:3 T1.u:3 T1.u:3 T1.u:3 -8.01254053 -218.032437 -2 GEOMETRY CONVERGED A1.g T1.u E.g A1.g T1.u E.g T2.g T2.u T1.u T1.g A1.g E.g T1.u A1.g T2.u T2.g E.g T1.u A1.g A2.g E.g T1.u A2.u T2.g T2.u T1.u T2.g T2.u A1.g T1.u E.g T1.g A1.g T1.g E.g T1.u E.u T1.u T2.u T2.g T1.u T1.g E.u T2.g T1.g T1.u T2.u A2.u T2.g A1.g E.g A1.g T1.u T2.u E.g T1.u E.g A2.g T2.g A1.g T2.u T1.u A2.u T1.g T1.u A1.g T2.g E.g E.g E.u T2.u T1.u A2.g T2.g T1.u E.g A1.g T2.u T1.u T1.g E.g A1.g T1.u T2.g A2.u T1.u T2.g T1.u A1.g E.g T1.g T2.u T2.g A1.g T1.u E.g T1.g E.u T2.u T1.u T2.g T1.u A2.u T1.g E.g T2.u T2.g E.u T1.u T2.u T2.g A2.g T2.u E.g T1.u T1.g A2.u T1.g T2.u E.g T2.g E.u T2.g T1.u T2.u A1.u E.g T2.g A1.g A2.g E.g T1.u T2.u A1.g T1.g E.g T1.u E.u E.g T2.u T2.g A1.g A2.u T1.u T1.g A1.g A2.g T1.u T2.g T2.u T1.u T1.g T2.g A1.g E.g E.g T1.u T2.u E.u T1.u T2.g T1.g E.g T1.u A1.g A2.g T2.u E.g T2.g T1.u E.g T2.u A1.g T1.u E.g A1.g A1.g T1.u E.g T2.g T1.u T1.g T2.u T1.u T2.g A1.g T1.u A2.u A1.g E.g T1.g T2.g T1.u E.u T2.u T1.g T1.u E.g T2.u T2.g T2.u T1.u A1.g A2.g E.g T1.g T1.u E.g T1.u A1.g T1.u A1.g E.g T2.u T2.g E.g T1.u A1.g A1.g T1.u E.g 1 1 1 2 2 2 1 1 3 1 3 3 4 4 2 2 4 5 5 1 5 6 1 3 3 7 4 4 6 8 6 2 7 3 7 9 1 10 5 5 11 4 2 6 5 12 6 2 7 8 8 9 13 7 9 14 10 2 8 10 8 15 3 6 16 11 9 11 12 3 9 17 3 10 18 13 12 10 19 7 14 13 20 11 4 21 12 22 14 15 8 11 13 15 23 16 9 4 12 24 14 25 5 10 17 13 15 5 26 14 16 4 15 18 27 11 6 12 16 19 17 6 18 28 17 1 20 19 16 5 21 29 18 17 13 22 30 7 23 19 20 18 7 31 14 19 6 32 21 20 33 15 22 20 24 25 34 21 8 35 23 16 26 36 21 7 22 27 24 37 28 23 22 38 29 23 24 39 30 25 40 17 24 41 26 25 42 8 26 31 18 27 43 9 25 19 44 32 26 28 27 45 27 8 33 20 46 34 47 28 48 29 35 28 29 36 49 30 31 50 37 2.00 6.00 4.00 2.00 6.00 4.00 6.00 6.00 6.00 6.00 2.00 4.00 6.00 2.00 6.00 6.00 4.00 6.00 2.00 2.00 4.00 6.00 2.00 6.00 6.00 6.00 6.00 6.00 2.00 6.00 4.00 6.00 2.00 6.00 4.00 6.00 4.00 6.00 6.00 6.00 6.00 6.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -80.7202 -80.7164 -80.7142 -45.5910 -45.5327 -45.4812 -45.4300 -45.3607 -45.3539 -45.3016 -24.8631 -24.0079 -23.9761 -23.6376 -23.5084 -23.1843 -23.1640 -23.1556 -22.7772 -12.4096 -12.3866 -12.0025 -11.6923 -11.1878 -11.0040 -10.8543 -10.1337 -10.0105 -9.9677 -9.6891 -9.6517 -9.2418 -9.1174 -8.9406 -8.5974 -8.5779 -8.4826 -7.9283 -7.8326 -7.7225 -7.2767 -7.0268 -3.9000 -3.4774 -3.0713 -2.4164 -2.3876 -2.0264 -1.7492 -1.6719 -1.3283 0.0821 0.6313 0.9854 0.9965 1.2323 2.0279 2.8388 3.5258 3.7146 4.0238 4.1919 4.3654 5.0107 5.3905 5.7674 6.0245 6.1507 6.2695 7.3832 7.5344 7.6467 7.7965 8.0573 9.0742 9.5171 9.6352 10.1337 11.1700 11.2028 11.3002 12.6924 14.1113 15.2283 16.1712 16.7823 17.2425 17.2686 17.3179 18.4485 18.8850 19.0176 19.1066 19.4740 20.5642 21.0184 21.7175 22.9322 22.9331 24.7225 25.7553 25.9922 26.2819 26.3228 27.2844 27.5294 27.5331 27.7675 28.2950 28.8603 29.2712 29.3964 29.7865 30.8925 31.3727 31.5622 31.5977 31.9573 32.1579 33.0210 33.2533 33.9998 34.0938 35.2654 35.5492 36.1577 36.3522 36.5159 36.9720 37.1721 37.1987 37.6460 38.4761 38.7777 38.9991 39.8432 39.8545 40.0417 40.6305 41.2082 41.2172 43.2762 43.4204 45.0769 45.7688 46.0869 46.5391 46.8172 48.0070 50.1470 50.5060 51.5472 51.6820 52.1566 52.5139 53.9056 55.3308 55.4206 56.5976 56.9640 59.3498 60.8350 64.1250 64.7963 64.9625 65.5599 65.9116 70.5717 72.9502 73.5619 75.3745 75.4627 76.7728 80.5206 84.8631 84.8759 103.0764 103.0859 105.0652 120.1231 120.8773 124.7567 125.9020 126.7857 127.8177 128.0672 130.3279 130.5263 130.9049 132.6635 132.6759 133.8307 135.5487 135.7443 137.5716 142.7467 144.8364 145.0484 150.3620 153.6328 156.4182 156.7366 160.7929 160.8868 163.0216 164.0046 164.8235 168.7883 179.1972 913.6978 918.3162 921.7734 927.0150 931.8474 939.5001 952.3621 966.3293 988.5386 82899.4943 82929.3188 82939.2690 -24.863 2.00 3 A1.g 68.73 16.50 5.75 5.22 2.62 -1.22 1.11 1 1 1 2 1 3 2 S S S S P:x S P:x -24.141 -24.141 -24.141 -5.836 -9.204 1.301 -0.653 2.00 2.00 2.00 2.00 1.33 0.00 0.00 2 1 14 20 2 20 20 O O O W O W W -24.008 2.00 3 E.g:1 89.62 7.68 2.70 1.58 -1.36 -1.17 1 1 1 1 2 2 S D:z2 D:x2-y2 S D:z2 S -24.141 -4.627 -4.627 -24.141 3.974 -5.836 2.00 0.80 0.80 2.00 0.00 2.00 2 20 20 14 20 20 O W W O W W -24.008 2.00 3 E.g:2 89.62 7.68 2.70 1.58 -1.36 -1.17 1 1 1 1 2 2 S D:z2 D:z2 S D:z2 S -24.141 -4.627 -4.627 -24.141 3.974 -5.836 2.00 0.80 0.80 2.00 0.00 2.00 6 20 20 14 20 20 O W W O W W -23.976 2.00 4 T1.u:1 88.61 4.58 1.80 1.77 1.44 1 1 1 2 1 S S P:y S D:xy -24.141 -24.141 -9.204 -5.836 -4.627 2.00 2.00 1.33 2.00 0.80 2 14 2 20 21 O O O W W -23.976 2.00 4 T1.u:2 88.61 4.58 1.80 1.77 1.44 1 1 1 2 1 S S P:x S D:xy -24.141 -24.141 -9.204 -5.836 -4.627 2.00 2.00 1.33 2.00 0.80 2 18 2 21 20 O O O W W -23.976 2.00 4 T1.u:3 88.61 4.58 1.80 1.77 1.44 1 1 1 2 1 S S P:y S D:xz -24.141 -24.141 -9.204 -5.836 -4.627 2.00 2.00 1.33 2.00 0.80 6 16 6 24 20 O O O W W -23.638 2.00 4 A1.g 40.72 26.02 22.46 12.91 -3.12 1 1 1 1 2 S S S D:z2 D:z2 -24.141 -24.141 -24.141 -4.627 3.974 2.00 2.00 2.00 0.80 0.00 1 14 2 20 20 O O O W W -23.508 2.00 2 T2.u:1 93.01 7.76 -1.73 1 1 2 S D:z2 P:x -24.141 -4.627 -0.653 2.00 0.80 0.00 2 20 21 O W W -23.508 2.00 2 T2.u:2 93.01 7.76 -1.73 1 1 2 S D:z2 P:y -24.141 -4.627 -0.653 2.00 0.80 0.00 2 21 20 O W W -23.508 2.00 2 T2.u:3 93.01 7.76 -1.73 1 1 2 S D:x2-y2 P:z -24.141 -4.627 -0.653 2.00 0.80 0.00 6 24 20 O W W -23.184 2.00 2 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