Gaussian 09 GINC-N195 CRAIGMI /home/michael/molsimp_comfiles/Ru_32a_33_OH/Ru_32a_33_OH.com auto generated ES64L-G09RevE.01 23-Apr-2019 Gaussian 09 30-Nov-2015 ES64L-G09RevE.01 138 138 C1[X(C22H15N6O4Ru)] C1[X(C22H15N6O4Ru)] UTPSSh Gen FOpt #p opt freq gen scrf=(smd, solvent=h2o) pseudo=read scf=xqc utpssh pop=(regular, npa) 513.3431999999998 0 2 AuxInfo=1/0/N:14,15,7,13,6,8,16,12,5,9,17,20,11,3,10,19,18,2,4;29,36,30,40,35,37,32,33,31,39,34,38;47;1;48/E:(18,19);(1,2)(3,4,5,6)(7,8)(9,10,11,12);;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16-1,17-1,18.1,19-1;1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9-1,10.2,11-1,12.2;;;/rA:48RuO1C3OC3C3C3C3C3NC3C3C3C3C3C3C3ONC3HHHHHHHHC3C3NC3C3NC3C3C3N2N2C3HHHHHHO1H0/rB:;s2;s1s3;s3;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s12s16;s1s17;s1s11;s5s9s19;s6;s7;s8;s10;s13;s14;s15;s16;;s29;s1s30;s31;s32;s1s33;s34;s35;s36;s33s37;s32;s29s39;s29;s30;s35;s36;s37;s40;s1;;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /ichec/packages/gaussian/09e01/l1.exe "/localscratch/82346/Gau-73994.inp" -scrdir="/localscratch/82346/" chk=Ru_32a_33_OH_LS.chk nprocshared=40 mem=100GB #p opt freq gen scrf=(smd, solvent=h2o) pseudo=read scf=xqc utpssh pop 1/14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=32201,71=1,72=1,74=-35,116=2/1,2,3 4//1 5/5=2,8=3,13=1,38=5,53=1/2,8 6/28=1,40=-1/1,7 7//1,2,3,16 1/14=-1,18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,70=32205,71=1,72=1,74=-35,82=7,116=2/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5,53=1/2,8 7//1,2,3,16 1/14=-1,18=20,19=15,26=3/3(-5) 2/9=110/2 6/19=2,28=1,40=-1/1,7 99/9=1/99 /home/michael/molsimp_comfiles/Ru_32a_33_OH/Ru_32a_33_OH.com auto gene 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 102 16 12 16 12 12 12 12 12 14 12 12 12 12 12 12 12 16 14 12 1 1 1 1 1 1 1 1 12 12 14 12 12 14 12 12 12 14 14 12 1 1 1 1 1 1 16 1 101.9037000 15.9949146 12.0000000 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 15.9949146 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 14.0030740 12.0000000 12.0000000 14.0030740 12.0000000 12.0000000 12.0000000 14.0030740 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 0 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 2 0 1 1 1 1 1 1 1 1 0 0 2 0 0 2 0 0 0 2 2 0 1 1 1 1 1 1 0 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /ichec/packages/gaussian/09e01/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 1 1 1 1 1 1 2 3 3 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 19 29 29 29 30 30 31 32 32 33 33 34 35 35 36 36 37 37 39 40 47 4 18 19 31 34 47 3 4 5 6 20 7 21 8 22 9 23 10 20 11 24 12 19 13 17 14 25 15 26 16 27 17 28 18 20 30 40 41 31 42 32 33 39 34 38 35 36 43 37 44 38 45 40 46 48 1.9542 1.9404 2.1 2.1 2.1 2.08 1.2208 1.276 1.4994 1.4142 1.4129 1.4127 1.0826 1.4052 1.0822 1.3912 1.0822 1.3869 1.3565 1.4511 1.0304 1.5404 1.4667 1.4135 1.4345 1.3945 1.0823 1.3897 1.0827 1.392 1.0824 1.4012 1.0832 1.3482 1.3359 1.393 1.3936 1.0825 1.3575 1.0814 1.3671 1.4932 1.3618 1.3779 1.361 1.3423 1.394 1.0672 1.3932 1.0824 1.3576 1.0818 1.3591 1.0812 1.4205 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 4 4 4 4 18 18 18 18 19 19 31 31 2 2 4 1 3 3 6 5 5 7 6 6 8 7 7 9 8 8 10 9 9 11 10 10 12 11 11 13 12 12 14 13 13 15 14 14 16 15 15 17 12 12 16 1 1 1 11 5 5 9 30 30 40 29 29 31 1 1 30 31 31 33 32 32 34 1 1 33 34 34 36 35 35 37 36 36 38 33 32 29 29 39 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 19 19 19 20 20 20 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36 37 37 37 38 39 40 40 40 19 31 34 47 19 31 34 47 34 47 34 47 4 5 5 3 6 20 20 7 21 21 8 22 22 9 23 23 10 20 20 11 24 24 12 19 19 13 17 17 14 25 25 15 26 26 16 27 27 17 28 28 16 18 18 17 11 20 20 9 19 19 40 41 41 31 42 42 30 32 32 33 39 39 34 38 38 33 35 35 36 43 43 37 44 44 38 45 45 37 40 39 46 46 83.1627 96.8373 91.8126 88.1874 90.6332 89.3668 88.1745 91.8255 90.0 90.0 90.0 90.0 119.4405 120.7883 119.7148 131.3837 121.4154 121.6014 116.9536 120.6 120.5121 118.8767 120.5218 119.7727 119.6992 117.7214 121.1536 121.1233 128.7416 122.4352 108.8218 105.9191 125.3986 127.6593 114.1915 105.9254 117.2732 115.2598 127.3359 117.2501 121.7187 120.6798 117.5985 120.1436 119.9437 119.9101 119.8767 120.0129 120.1023 120.9578 119.1487 119.8832 120.0271 123.427 116.5019 133.0824 127.1689 121.3466 105.2352 121.7391 125.0784 113.0646 118.4367 120.8067 120.7566 119.7337 120.1984 120.0677 135.4773 102.6705 121.5734 122.1587 118.9122 118.9286 122.9079 118.4516 118.6397 102.0052 136.0357 121.9407 119.5308 122.8942 117.5499 118.7279 120.6729 120.5979 119.9222 120.1974 119.8798 121.2385 121.3584 119.9834 120.1931 119.8232 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A95 A96 A97 A98 A99 A100 A101 A102 4 19 34 1 4 19 34 1 1 1 1 47 1 1 1 47 18 31 47 48 18 31 47 48 19 4 4 14 19 4 4 14 -1 -1 -1 -1 -2 -2 -2 -2 173.7959 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.0 180.0 180.0 180.0 180.0 180.0 180.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 19 31 34 47 3 19 31 34 47 4 4 18 18 34 34 47 47 11 11 20 20 4 4 18 18 34 34 47 47 4 4 18 18 19 19 31 31 2 5 2 2 4 4 3 3 20 20 3 3 6 6 5 5 21 21 6 6 22 22 7 7 23 23 8 8 20 20 8 8 10 10 9 9 24 24 10 10 19 19 10 10 12 12 11 11 17 17 11 11 13 13 12 12 25 25 13 13 26 26 14 14 27 27 15 15 28 28 12 16 1 1 11 11 40 40 41 41 30 30 41 41 29 29 42 42 1 1 30 30 31 31 39 39 31 33 32 32 38 38 32 34 1 1 33 33 34 34 43 43 35 35 44 44 36 45 32 32 1 1 1 1 4 1 1 1 1 1 1 1 1 1 1 1 1 19 19 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 19 19 19 19 29 29 29 29 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 32 32 33 33 33 33 33 33 34 34 34 34 35 35 35 35 36 36 36 36 37 37 39 39 4 4 4 4 18 18 18 18 18 19 19 19 19 19 19 19 19 31 31 31 31 31 31 31 31 31 31 31 31 34 34 34 34 34 34 34 34 4 4 5 5 5 5 6 6 6 6 20 20 20 20 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 20 20 20 20 11 11 11 11 12 12 12 12 19 19 19 19 13 13 13 13 17 17 17 17 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 20 20 20 20 30 30 30 30 40 40 40 40 31 31 31 31 32 32 32 32 33 33 33 33 39 39 34 34 34 34 38 38 35 35 35 35 36 36 36 36 37 37 37 37 38 38 40 40 3 3 3 3 17 17 17 17 17 11 20 11 20 11 20 11 20 30 32 30 32 30 32 30 32 30 32 30 32 33 35 33 35 33 35 33 35 1 1 6 20 6 20 7 21 7 21 9 19 9 19 8 22 8 22 9 23 9 23 10 20 10 20 11 24 11 24 5 19 5 19 12 19 12 19 13 17 13 17 1 20 1 20 14 25 14 25 16 18 16 18 15 26 15 26 16 27 16 27 17 28 17 28 12 18 12 18 1 1 5 9 5 9 31 42 31 42 39 46 39 46 1 32 1 32 33 39 33 39 34 38 34 38 40 40 1 35 1 35 37 37 36 43 36 43 37 44 37 44 38 45 38 45 33 33 29 46 -42.9446 137.0554 46.838 -133.162 -40.8519 0.3565 -179.6435 -89.6233 90.3767 -171.5061 40.5031 8.4939 -139.4969 96.6683 -51.3225 -83.3317 128.6775 -81.5272 92.167 130.482 -55.8238 89.9789 -96.3269 -90.0211 83.6731 -178.1955 -4.5013 1.8045 175.4987 100.2433 -81.3831 -85.9639 92.4097 -176.5974 1.7762 3.4026 -178.2238 -149.0297 28.2602 3.3565 -178.6835 -173.8961 4.0638 176.8674 -1.9041 -1.1834 -179.9549 -175.9949 -0.2195 2.052 177.8274 -0.0999 -179.1855 178.6914 -0.3942 0.5961 -178.9282 179.6824 0.1581 -179.2465 0.2581 0.278 179.7826 -175.4661 -6.3254 4.9757 174.1163 -1.6361 -177.8792 177.9556 1.7126 -139.7775 -9.1919 51.408 -178.0064 -50.9787 133.6949 -175.7308 8.9428 -141.9035 10.1157 -13.1078 138.9114 -177.497 1.8564 -1.6759 177.6775 177.091 -0.4112 1.8456 -175.6567 0.5096 179.9221 -178.8629 0.5495 0.5363 179.4972 -178.8764 0.0846 -0.3375 178.4886 -179.2975 -0.4714 -0.8848 176.7859 -179.7024 -2.0316 -3.947 178.4694 -29.5633 146.5323 176.398 -7.5065 0.0235 -179.8071 179.9834 0.1529 -0.2107 179.9574 179.8293 -0.0025 173.144 0.3698 -7.0253 -179.7995 4.8812 -175.3813 179.6948 -0.5678 -2.4374 177.2183 177.8251 -2.5192 0.3731 -179.8808 -1.7343 179.5962 178.6106 -0.0589 -179.5195 0.1511 -178.1192 0.016 0.006 178.1412 -0.0412 179.5468 -178.2751 1.3128 0.1311 179.8464 -179.4572 0.2582 -0.1887 -179.905 0.0115 179.8439 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 288 288 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= 18528 NPrTT= 104374 LenC2= 15065 LenP2D= 48157. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 592 RedAO= T EigKep= 2.58D-04 NBF= 592 NBsUse= 592 1.00D-06 EigRej= -1.00D+00 NBFU= 592 Berny optimization. local minimum Step number 28 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00243 0.00345 0.00516 0.00646 0.00867 0.00927 0.01090 0.01195 0.01276 0.01355 0.01466 0.01537 0.01620 0.01707 0.01808 0.01909 0.01926 0.01978 0.01985 0.02021 0.02075 0.02119 0.02139 0.02151 0.02158 0.02175 0.02180 0.02189 0.02192 0.02196 0.02205 0.02208 0.02216 0.02228 0.02233 0.02256 0.02287 0.02555 0.02638 0.03248 0.03819 0.04227 0.06026 0.06764 0.07425 0.08823 0.09557 0.10569 0.12409 0.14103 0.14429 0.15377 0.15700 0.15974 0.15987 0.15995 0.15997 0.16000 0.16000 0.16001 0.16002 0.16008 0.16042 0.16129 0.16174 0.16345 0.16971 0.17857 0.18833 0.19914 0.21090 0.21999 0.22074 0.22128 0.22182 0.22576 0.23203 0.23436 0.23653 0.24071 0.24196 0.24794 0.24855 0.24892 0.24940 0.25009 0.25063 0.25465 0.27449 0.30871 0.31485 0.32758 0.33656 0.35608 0.35669 0.35689 0.35692 0.35701 0.35705 0.35712 0.35726 0.35731 0.35781 0.35832 0.35843 0.36677 0.37201 0.37645 0.39178 0.40451 0.41189 0.41533 0.42353 0.42822 0.43335 0.43604 0.44033 0.44501 0.45076 0.45373 0.45760 0.45777 0.45996 0.46452 0.46962 0.48535 0.48859 0.49861 0.50287 0.51225 0.52214 0.52813 0.53242 0.53919 0.56054 0.63959 0.70815 0.92663 -3.46465408e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 3.95222 3.77552 3.81828 3.93679 3.98170 3.76262 2.37364 2.46571 2.82769 2.65015 2.65745 2.65692 2.04938 2.64072 2.05042 2.63527 2.04926 2.61701 2.66581 2.58869 1.91417 2.73846 2.53161 2.67377 2.70443 2.62076 2.05149 2.65410 2.04982 2.62159 2.05215 2.67372 2.05190 2.53307 2.60330 2.62214 2.63708 2.04651 2.54872 2.04834 2.56387 2.79410 2.52126 2.56629 2.52077 2.54716 2.62286 2.04751 2.63551 2.04618 2.53784 2.05016 2.53708 2.04994 1.83920 1.56415 1.59047 1.48748 1.61769 1.56906 1.55332 1.53686 1.64402 1.73671 1.55209 1.35391 1.64113 2.09725 2.07789 2.10804 2.29529 2.10393 2.15793 2.02116 2.13115 2.06790 2.08413 2.12806 2.07652 2.07860 2.03112 2.12574 2.12633 2.31510 2.12881 1.83926 1.89889 2.18793 2.19582 2.19176 1.90803 2.18337 2.08326 2.12563 2.07416 2.12739 2.08291 2.07275 2.08045 2.09562 2.10711 2.09855 2.09814 2.08648 2.12478 2.11049 2.04790 2.06094 2.20359 2.01840 2.20828 2.22493 2.16849 1.88867 2.12597 2.26732 1.88989 2.04702 2.11274 2.12343 2.10748 2.14750 2.02819 2.18978 2.03787 2.05549 2.00371 2.18284 2.09664 2.00980 2.09339 2.17999 2.01945 2.20704 2.05668 2.10873 2.03490 2.13953 2.04482 2.11407 2.12429 2.13874 2.11461 2.02983 2.03738 2.03656 2.13698 2.11485 2.03136 3.13321 3.15462 3.10517 2.64443 3.02129 3.19390 3.28962 4.28778 -0.09081 2.99848 1.64706 -1.64256 -0.41119 -0.31518 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-0.00001 -0.00002 -0.00001 -0.00002 0.00001 0.00007 0.00001 0.00007 0.00001 0.00001 0.00002 0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00004 0.00000 -0.00005 -0.00001 0.00004 0.00025 0.00001 0.00022 -0.00000 -0.00005 0.00002 -0.00002 -0.00003 0.00001 -0.00025 -0.00020 0.00008 0.00010 0.00003 0.00005 -0.00014 -0.00003 -0.00009 0.00002 0.00001 -0.00001 -0.00002 -0.00003 -0.00002 -0.00003 0.00000 -0.00001 0.00001 -0.00000 0.00003 0.00001 0.00001 0.00000 0.00002 0.00002 -0.00002 -0.00001 -0.00002 -0.00000 0.00001 0.00002 0.00000 0.00001 0.00006 0.00005 0.00008 0.00014 -0.00002 0.00003 -0.00005 -0.00002 -0.00006 -0.00003 0.00009 -0.00008 0.00010 -0.00007 -0.00015 -0.00001 -0.00017 -0.00004 0.00009 0.00017 -0.00003 0.00005 -0.00017 -0.00016 -0.00025 -0.00023 -0.00001 0.00007 0.00017 -0.00003 0.00016 -0.00005 0.00004 0.00006 -0.00021 -0.00021 0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00001 -0.00004 0.00004 -0.00001 -0.00004 0.00001 -0.00006 0.00010 3.95214 3.77557 3.81827 3.93681 3.98169 3.76266 2.37366 2.46569 2.82769 2.65014 2.65747 2.65693 2.04938 2.64071 2.05042 2.63527 2.04926 2.61701 2.66582 2.58870 1.91417 2.73845 2.53162 2.67375 2.70444 2.62077 2.05149 2.65409 2.04982 2.62160 2.05215 2.67371 2.05190 2.53306 2.60326 2.62214 2.63709 2.04651 2.54873 2.04834 2.56385 2.79410 2.52125 2.56627 2.52078 2.54716 2.62286 2.04750 2.63552 2.04618 2.53783 2.05016 2.53707 2.04994 1.83919 1.56418 1.59049 1.48738 1.61772 1.56901 1.55331 1.53690 1.64406 1.73672 1.55210 1.35390 1.64112 2.09725 2.07788 2.10805 2.29529 2.10394 2.15791 2.02117 2.13116 2.06790 2.08412 2.12805 2.07651 2.07861 2.03111 2.12575 2.12632 2.31509 2.12882 1.83926 1.89889 2.18794 2.19580 2.19175 1.90803 2.18338 2.08326 2.12561 2.07417 2.12738 2.08292 2.07275 2.08045 2.09562 2.10711 2.09856 2.09813 2.08648 2.12477 2.11048 2.04792 2.06093 2.20357 2.01842 2.20831 2.22495 2.16847 1.88867 2.12595 2.26733 1.88990 2.04702 2.11274 2.12342 2.10748 2.14752 2.02819 2.18977 2.03788 2.05550 2.00369 2.18284 2.09665 2.00981 2.09339 2.17999 2.01946 2.20702 2.05669 2.10872 2.03490 2.13954 2.04482 2.11408 2.12428 2.13874 2.11460 2.02984 2.03737 2.03656 2.13698 2.11484 2.03137 3.13319 3.15467 3.10510 2.64444 3.02123 3.19391 3.28964 4.28778 -0.09078 2.99849 1.64709 -1.64255 -0.41125 -0.31525 2.87670 -2.05213 1.23666 -3.10638 0.09156 0.15558 -2.92967 1.69170 -1.39354 -1.48852 1.70942 -1.45750 1.66281 1.77931 -1.38356 1.66344 -1.48881 -1.59881 1.53212 -3.13874 -0.00781 0.04420 -3.10805 1.61490 -1.52026 -1.55492 1.59311 -3.11823 0.02980 0.00543 -3.12972 -3.10228 0.04178 0.01832 -3.10288 -3.12572 0.03627 -3.12169 0.01870 0.00105 3.14144 3.11028 -0.02655 -0.01181 3.13455 0.00800 -3.13707 -3.13237 0.00574 -0.00594 3.13686 3.13914 -0.00125 -3.14041 -0.00487 -0.00003 3.13552 3.13450 0.02699 -0.00177 -3.10928 0.01425 -3.13119 -3.13195 0.00579 -3.13738 -0.00302 -0.03006 3.10430 -0.17540 2.94801 2.97453 -0.18524 -3.08587 0.00670 0.04853 3.14110 3.11847 -0.04079 -0.00549 3.11845 -3.10858 0.00742 0.01493 3.13092 -0.00493 3.13276 -3.12896 0.00873 0.00558 3.14125 -3.13209 0.00359 0.00441 3.13879 -3.13130 0.00308 -0.01465 -3.13335 3.13390 0.01521 0.28957 -2.87708 -0.05910 3.08675 3.12955 -0.00778 -0.00088 -3.13878 3.13920 0.00131 -0.00109 3.14052 -3.14116 0.00044 3.13300 0.00216 -0.01205 3.14030 0.00884 -3.13344 3.14062 -0.00166 -0.00405 3.13728 3.13819 -0.00366 -0.00023 3.14064 -0.00255 3.13318 3.13931 -0.00813 -3.13738 0.00393 3.14073 -0.00701 0.00569 3.14115 0.00023 3.13891 -3.13485 0.00383 -0.00462 3.13714 3.13990 -0.00152 0.00266 -3.13910 0.00163 -3.13998 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000002 0.001219 0.000199 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.601172e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 1 1 1 1 1 1 2 3 3 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 19 29 29 29 30 30 31 32 32 33 33 34 35 35 36 36 37 37 39 40 47 4 18 19 31 34 47 3 4 5 6 20 7 21 8 22 9 23 10 20 11 24 12 19 13 17 14 25 15 26 16 27 17 28 18 20 30 40 41 31 42 32 33 39 34 38 35 36 43 37 44 38 45 40 46 48 2.0914 1.9979 2.0205 2.0833 2.107 1.9911 1.2561 1.3048 1.4964 1.4024 1.4063 1.406 1.0845 1.3974 1.085 1.3945 1.0844 1.3849 1.4107 1.3699 1.0129 1.4491 1.3397 1.4149 1.4311 1.3868 1.0856 1.4045 1.0847 1.3873 1.086 1.4149 1.0858 1.3404 1.3776 1.3876 1.3955 1.083 1.3487 1.0839 1.3567 1.4786 1.3342 1.358 1.3339 1.3479 1.388 1.0835 1.3947 1.0828 1.343 1.0849 1.3426 1.0848 0.9733 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 4 4 4 4 18 18 18 18 19 19 31 31 2 2 4 1 3 3 6 5 5 7 6 6 8 7 7 9 8 8 10 9 9 11 10 10 12 11 11 13 12 12 14 13 13 15 14 14 16 15 15 17 12 12 16 1 1 1 11 5 5 9 30 30 40 29 29 31 1 1 30 31 31 33 32 32 34 1 1 33 34 34 36 35 35 37 36 36 38 33 32 29 29 39 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 19 19 19 20 20 20 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36 37 37 37 38 39 40 40 40 19 31 34 47 19 31 34 47 34 47 34 47 4 5 5 3 6 20 20 7 21 21 8 22 22 9 23 23 10 20 20 11 24 24 12 19 19 13 17 17 14 25 25 15 26 26 16 27 27 17 28 28 16 18 18 17 11 20 20 9 19 19 40 41 41 31 42 42 30 32 32 33 39 39 34 38 38 33 35 35 36 43 43 37 44 44 38 45 45 37 40 39 46 46 89.6194 91.127 85.2263 92.6868 89.9005 88.9984 88.0555 94.1956 99.5063 88.9281 77.5736 94.0298 120.1638 119.0544 120.7816 131.5107 120.5462 123.6402 115.8041 122.1062 118.4821 119.4117 121.9288 118.976 119.0949 116.3744 121.7958 121.8298 132.6455 121.9718 105.3819 108.7986 125.3591 125.811 125.5787 109.3222 125.0978 119.3619 121.7893 118.8407 121.8904 119.3421 118.76 119.201 120.0703 120.7283 120.2381 120.2143 119.5468 121.7407 120.922 117.3361 118.0829 126.2566 115.6458 126.525 127.479 124.2451 108.2127 121.8093 129.9076 108.2826 117.2854 121.0509 121.6637 120.7499 123.0428 116.207 125.4651 116.7612 117.7711 114.8039 125.0673 120.1288 115.1533 119.9425 124.9042 115.7057 126.4542 117.8391 120.8215 116.5914 122.5861 117.1596 121.1273 121.7129 122.5407 121.1584 116.3009 116.7332 116.6863 122.4399 121.1717 116.3884 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A95 A96 A97 A98 A99 A100 A101 4 19 34 1 4 19 34 1 1 1 47 1 1 1 18 31 47 48 18 31 47 19 4 4 14 19 4 4 -1 -1 -1 -1 -2 -2 -2 179.5198 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 180.7464 177.9131 151.5144 173.1074 182.9971 188.4812 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 19 31 34 47 3 19 31 34 47 4 4 18 18 34 34 47 47 11 11 20 20 4 4 18 18 34 34 47 47 4 4 18 18 19 19 31 31 2 5 2 2 4 4 3 3 20 20 3 3 6 6 5 5 21 21 6 6 22 22 7 7 23 23 8 8 20 20 8 8 10 10 9 9 24 24 10 10 19 19 10 10 12 12 11 11 17 17 11 11 13 13 12 12 25 25 13 13 26 26 14 14 27 27 15 15 28 28 12 16 1 1 11 11 40 40 41 41 30 30 41 41 29 29 42 42 1 1 30 30 31 31 39 39 31 33 32 32 38 38 32 34 1 1 33 33 34 34 43 43 35 35 44 44 36 45 32 1 1 1 1 4 1 1 1 1 1 1 1 1 1 1 1 1 19 19 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 19 19 19 19 29 29 29 29 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 32 32 33 33 33 33 33 33 34 34 34 34 35 35 35 35 36 36 36 36 37 37 39 4 4 4 4 18 18 18 18 18 19 19 19 19 19 19 19 19 31 31 31 31 31 31 31 31 31 31 31 31 34 34 34 34 34 34 34 34 4 4 5 5 5 5 6 6 6 6 20 20 20 20 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 20 20 20 20 11 11 11 11 12 12 12 12 19 19 19 19 13 13 13 13 17 17 17 17 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 20 20 20 20 30 30 30 30 40 40 40 40 31 31 31 31 32 32 32 32 33 33 33 33 39 39 34 34 34 34 38 38 35 35 35 35 36 36 36 36 37 37 37 37 38 38 40 3 3 3 3 17 17 17 17 17 11 20 11 20 11 20 11 20 30 32 30 32 30 32 30 32 30 32 30 32 33 35 33 35 33 35 33 35 1 1 6 20 6 20 7 21 7 21 9 19 9 19 8 22 8 22 9 23 9 23 10 20 10 20 11 24 11 24 5 19 5 19 12 19 12 19 13 17 13 17 1 20 1 20 14 25 14 25 16 18 16 18 15 26 15 26 16 27 16 27 17 28 17 28 12 18 12 18 1 1 5 9 5 9 31 42 31 42 39 46 39 46 1 32 1 32 33 39 33 39 34 38 34 38 40 40 1 35 1 35 37 37 36 43 36 43 37 44 37 44 38 45 38 45 33 33 29 -5.2028 171.8001 94.3693 -94.1119 -23.5597 -18.0584 164.8271 -117.5737 70.8595 -177.9835 5.2522 8.9092 -167.8551 96.9209 -79.8434 -85.289 97.9467 -83.5244 95.2661 101.9383 -79.2712 95.2945 -85.3086 -91.6149 87.782 -179.8443 -0.4474 2.521 -178.0821 92.5296 -87.1144 -89.0857 91.2703 -178.659 1.697 0.3167 -179.3272 -177.7521 2.3886 1.0578 -177.7739 -179.0814 2.0869 -178.859 1.0725 0.0607 179.9921 178.2056 -1.5251 -0.6769 179.5925 0.4582 -179.7411 -179.4727 0.328 -0.3399 179.7281 179.8596 -0.0724 -179.9304 -0.2791 0.0016 179.6529 179.5914 1.5317 -0.1018 -178.1615 0.8169 -179.4008 -179.4492 0.3332 -179.7569 -0.1738 -1.7082 177.8749 -10.0542 168.9028 170.4266 -10.6164 -176.7994 0.3851 2.7862 179.9708 178.6746 -2.3363 -0.3134 178.6758 -178.1072 0.4267 0.8551 179.389 -0.2832 179.4942 -179.2781 0.4994 0.3192 179.9802 -179.4567 0.2043 0.2538 179.84 -179.4095 0.1767 -0.8403 -179.5289 179.5593 0.8707 16.5873 -164.8475 -3.3913 176.8498 179.3115 -0.4474 -0.0476 -179.8372 179.8662 0.0766 -0.0679 179.943 -179.9811 0.0297 179.5161 0.1247 -0.6804 179.9282 0.5011 -179.5426 179.946 -0.0977 -0.2221 179.7622 179.8193 -0.1964 -0.0126 179.9415 -0.156 179.5201 179.8605 -0.4633 -179.761 0.2217 179.9626 -0.3893 0.3255 179.9736 0.0127 179.8474 -179.6138 0.2208 -0.2654 179.7473 179.901 -0.0863 0.1548 -179.8573 0.0966 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 (5D, 7F) 21 22 23 24 25 26 27 28 41 42 43 44 45 46 48 6-31g(d,p) 3 5 6 7 8 9 11 12 13 14 15 16 17 20 29 30 32 33 35 36 37 40 6-31g(d) 1 lanl2dz F 1 1.0 1.2350000000e+00 1.0000000000e+00 2 4 18 47 6-31+g(d) 10 19 31 34 38 39 6-31+g(d) 1 44 16 F and up 0 1 2 2 2 554.3796303 155.1066871 48.4976263 14.7701594 5.2077363 -0.05152700 -20.18165360 -105.99669150 -42.21667880 -3.76750240 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 S - F 0 1 2 2 2 66.7118060 77.3503632 18.3571445 11.8404727 8.1179479 2.95783440 25.37487070 536.12623720 -651.20572210 381.38169430 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 P - F 0 1 2 2 2 54.9937915 13.9399212 15.2118246 10.5460691 7.5539486 4.96515570 23.88615010 464.46313440 -714.44517880 377.55035940 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 D - F 0 1 2 2 60.3444595 45.2100305 19.1190074 4.2712090 3.03529880 23.29017230 146.09266200 28.91297700 0.00000000 0.00000000 0.00000000 0.00000000 2 8 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 8 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 6 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 6 No pseudopotential on this center. 9 6 No pseudopotential on this center. 10 7 No pseudopotential on this center. 11 6 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 6 No pseudopotential on this center. 17 6 No pseudopotential on this center. 18 8 No pseudopotential on this center. 19 7 No pseudopotential on this center. 20 6 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 1 No pseudopotential on this center. 24 1 No pseudopotential on this center. 25 1 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 6 No pseudopotential on this center. 30 6 No pseudopotential on this center. 31 7 No pseudopotential on this center. 32 6 No pseudopotential on this center. 33 6 No pseudopotential on this center. 34 7 No pseudopotential on this center. 35 6 No pseudopotential on this center. 36 6 No pseudopotential on this center. 37 6 No pseudopotential on this center. 38 7 No pseudopotential on this center. 39 7 No pseudopotential on this center. 40 6 No pseudopotential on this center. 41 1 No pseudopotential on this center. 42 1 No pseudopotential on this center. 43 1 No pseudopotential on this center. 44 1 No pseudopotential on this center. 45 1 No pseudopotential on this center. 46 1 No pseudopotential on this center. 47 8 No pseudopotential on this center. 48 1 No pseudopotential on this center. 0.10000e-02 0.10000e-05 F 1 456 IExCor= 2523 DFT=T Ex+Corr=TPSSh ExCW=0 ScaHFX= 0.100000 ScaDFX= 0.900000 0.900000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 48 48 48 1.00e+00 60 F PCM (using non-symmetric T matrix) SMD-Coulomb. 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6.137986 4.286004 2.505248 0.000000 4.470712 8.708877 7.526806 6.558492 7.472030 8.744207 9.080497 8.256746 6.874228 5.886960 4.653125 3.413780 3.865477 3.411236 2.156776 1.085818 2.142856 2.505589 5.046461 6.413442 9.612131 10.147057 8.783079 6.200221 4.950980 4.313600 2.480811 0.000000 4.361223 6.708691 6.187848 4.915861 7.265856 8.596718 9.697339 9.704505 8.537752 8.480360 7.221326 7.101058 8.344216 8.655688 7.790874 6.452444 5.996536 4.773450 6.359931 7.255728 8.882462 10.688025 10.678483 9.345479 9.210379 9.697678 8.291724 5.892423 0.000000 3.069120 5.764819 5.088079 3.801740 6.044002 7.400831 8.440047 8.387961 7.204651 7.140348 5.896845 5.852276 7.124454 7.552317 6.825672 5.498194 4.860924 3.651670 5.029117 5.946115 7.773328 9.451071 9.347379 8.011823 7.939739 8.604019 7.447630 5.122927 1.387579 0.000000 2.083262 5.073154 4.278385 2.980843 5.148850 6.523292 7.532732 7.462055 6.278020 6.246377 5.025900 5.098112 6.450517 6.996624 6.364797 5.006708 4.176561 2.861145 4.102316 5.012359 6.948252 8.554375 8.423242 7.136724 7.236628 8.076914 7.088366 4.757821 2.378687 1.348722 0.000000 2.953991 5.469849 4.798399 3.592688 5.717047 7.030211 8.064626 8.050513 6.918342 6.923189 5.748042 5.814604 7.158508 7.658443 6.957671 5.582399 4.843430 3.513154 4.840487 5.666678 7.386778 9.052531 9.010542 7.796641 7.964230 8.739087 7.626635 5.228494 2.690353 2.316248 1.356739 0.000000 2.960746 5.221552 4.498213 3.525150 5.202014 6.425269 7.365431 7.332090 6.269570 6.319281 5.279609 5.481713 6.809123 7.413558 6.862060 5.566832 4.705795 3.509158 4.418542 5.117856 6.822478 8.322985 8.252414 7.160928 7.533054 8.472966 7.602893 5.385293 4.167496 3.635564 2.389569 1.478573 0.000000 2.107026 4.592785 3.661854 2.842562 4.072572 5.307846 6.136766 6.010232 4.926711 4.985530 4.014595 4.396481 5.740588 6.511206 6.176738 4.975058 3.887944 2.854043 3.150937 3.829345 5.841456 7.124131 6.912084 5.838216 6.365640 7.556225 7.041290 5.057392 4.863987 3.972529 2.624963 2.395267 1.358020 0.000000 3.103449 4.869131 3.986696 3.572912 4.045979 5.056031 5.702724 5.542848 4.609378 4.727795 4.038986 4.566977 5.776454 6.628545 6.480552 5.453263 4.361133 3.650315 3.366845 3.762710 5.624531 6.619642 6.358628 5.489884 6.259375 7.599450 7.371362 5.687746 6.195260 5.318261 3.971805 3.639394 2.317470 1.347897 0.000000 4.392677 5.718063 5.038288 4.687691 5.176010 6.019283 6.642370 6.563896 5.777060 5.918099 5.326311 5.761103 6.873669 7.621276 7.404597 6.406217 5.481403 4.774179 4.739677 5.031703 6.462012 7.453812 7.315974 6.593044 7.356141 8.550999 8.206956 6.529313 6.854737 6.195248 4.862792 4.170604 2.693245 2.379149 1.387959 0.000000 4.813628 6.218160 5.656086 5.093319 6.100477 7.033383 7.809801 7.809680 6.964491 7.080399 6.322377 6.606012 7.773411 8.385460 7.955194 6.837893 6.054102 5.146447 5.643586 6.065144 7.370333 8.630999 8.616191 7.795814 8.379579 9.354882 8.661317 6.739584 6.292526 5.903269 4.667418 3.648944 2.279174 2.716471 2.374590 1.394651 0.000000 4.262332 6.016253 5.446922 4.628184 6.132959 7.228939 8.144288 8.161500 7.193876 7.271549 6.325246 6.508296 7.764503 8.310397 7.727494 6.482056 5.742952 4.638200 5.536533 6.123308 7.547985 9.034521 9.045270 8.060768 8.476135 9.336426 8.399183 6.235774 5.003377 4.746114 3.614324 2.436072 1.333934 2.386778 2.752517 2.400737 1.342965 0.000000 4.252839 6.424517 5.915772 4.727262 6.951574 8.231762 9.320291 9.361419 8.247690 8.250659 7.058195 7.034398 8.338569 8.719737 7.885234 6.504353 5.954185 4.641768 6.170712 6.982521 8.500266 10.283845 10.330198 9.112810 9.193334 9.788988 8.436520 5.973105 2.399963 2.753574 2.387638 1.334193 2.438571 3.620470 4.750252 5.006902 4.155578 2.814077 0.000000 4.793919 6.967607 6.508230 5.264960 7.621511 8.927173 10.051971 10.099034 8.956922 8.930619 7.686397 7.583381 8.855886 9.158593 8.249457 6.876597 6.437441 5.149823 6.804821 7.663458 9.171465 11.025530 11.081055 9.797835 9.741989 10.215767 8.729648 6.255518 1.395485 2.376570 2.718104 2.278476 3.649794 4.672375 5.906491 6.295322 5.495073 4.155034 1.342562 0.000000 5.225114 7.430676 6.969679 5.729711 8.065331 9.377152 10.483553 10.497680 9.335992 9.261133 8.001242 7.828995 9.012432 9.255718 8.356030 7.071714 6.719380 5.579476 7.173929 8.067461 9.636379 11.464313 11.465910 10.111142 9.882315 10.265104 8.785946 6.468216 1.082967 2.156010 3.361898 3.773294 5.250409 5.914571 7.253388 7.936762 7.365127 6.065438 3.380370 2.169521 0.000000 3.121352 5.800992 5.086468 3.879992 5.939410 7.273099 8.255291 8.160745 6.982324 6.889949 5.677961 5.631942 6.836414 7.279697 6.637427 5.401512 4.755174 3.721222 4.872064 5.782895 7.682631 9.263408 9.092378 7.738411 7.604295 8.294970 7.275897 5.134246 2.177270 1.083937 2.070071 3.281964 4.459639 4.527383 5.833168 6.861757 6.737121 5.662919 3.835911 3.387208 2.537278 0.000000 3.169108 4.763068 3.787622 3.629497 3.453991 4.364073 4.821367 4.539484 3.630623 3.773728 3.290546 4.022537 5.151894 6.145751 6.221938 5.348610 4.156235 3.723233 2.751626 2.978702 5.066562 5.746637 5.308928 4.510907 5.487942 7.062786 7.183807 5.784033 6.868075 5.840396 4.533996 4.468456 3.285452 2.073219 1.083493 2.172609 3.382465 3.834726 5.671061 6.745353 7.889931 6.185035 0.000000 5.260372 6.247055 5.621913 5.472935 5.554479 6.195288 6.651925 6.557432 5.931675 6.103167 5.722886 6.215566 7.197208 7.970881 7.881355 7.017029 6.114129 5.581020 5.274159 5.398507 6.633858 7.365696 7.202990 6.673683 7.567471 8.823994 8.681460 7.228779 7.936644 7.253522 5.913646 5.253356 3.776006 3.362365 2.157001 1.082790 2.169126 3.381063 6.068422 7.367505 9.018382 7.883650 2.531271 0.000000 5.894490 7.063463 6.604929 6.098865 7.055335 7.899045 8.650891 8.686807 7.913379 8.040260 7.335293 7.589479 8.701019 9.259022 8.802078 7.722676 7.028048 6.155074 6.697809 7.067952 8.173453 9.411469 9.456500 8.712733 9.298999 10.196641 9.449522 7.573478 7.048957 6.804166 5.626850 4.500836 3.249161 3.800771 3.374262 2.165129 1.084899 2.066808 4.769524 6.104092 8.098665 7.692512 4.311518 2.525178 0.000000 5.875381 7.854213 7.483580 6.270114 8.643761 9.925139 11.076690 11.155996 10.026610 10.002705 8.754913 8.613043 9.860709 10.097395 9.121133 7.764741 7.424859 6.159282 7.882778 8.727982 10.119226 12.033998 12.142797 10.863421 10.769804 11.141199 9.525597 7.061050 2.165925 3.375717 3.802327 3.249213 4.503627 5.632871 6.808581 7.053372 6.106484 4.771691 2.067323 1.084783 2.525467 4.316654 7.701175 8.102551 6.569098 0.000000 1.991092 4.815657 3.806402 2.954472 4.115202 5.398796 6.147036 5.886798 4.707024 4.609815 3.546404 3.809483 4.994698 5.766579 5.579254 4.567562 3.514623 2.922020 2.810076 3.673714 6.021826 7.173247 6.754383 5.452729 5.546896 6.740134 6.458062 4.829943 4.502073 3.134737 2.981178 4.272463 4.757434 4.086278 5.066506 6.378998 6.769813 6.090527 5.361938 5.430980 5.023922 2.493525 4.970750 7.219469 7.842834 6.479138 0.000000 2.485798 4.782197 3.752211 3.209590 3.757645 4.921546 5.527493 5.204549 4.083634 4.018401 3.148699 3.602689 4.671015 5.577641 5.625337 4.795047 3.677559 3.388161 2.535562 3.216491 5.612906 6.531021 6.022442 4.830330 5.057395 6.481288 6.559588 5.245610 5.466732 4.100879 3.868898 5.105978 5.414501 4.557629 5.347643 6.713501 7.271807 6.730917 6.254282 6.383256 5.966264 3.432045 5.055066 7.455865 8.355488 7.436571 0.973261 0.000000 C22H15N6O4Ru(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 513.3431999999998 AuxInfo=1/1/N:14,15,7,13,6,8,16,12,5,9,17,20,11,3,10,19,18,2,4;29,36,30,40,35,37,32,33,31,39,34,38;47;1/E:(18,19);(1,2)(3,4,5,6)(7,8)(9,10,11,12);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16-1,17-1,18.1,19-1;1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9-1,10.2,11-1,12.2;;/rA:48RuO1C3OC3C3C3C3C3NC3C3C3C3C3C3C3ONC3HHHHHHHHC3C3NC3C3NC3C3C3N2N2C3HHHHHHOH/rB:;s2;s1s3;s3;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s12s16;s1s17;s1s11;s5s9s19;s6;s7;s8;s10;s13;s14;s15;s16;;s29;s1s30;s31;s32;s1s33;s34;s35;s36;s33s37;s32;s29s39;s29;s30;s35;s36;s37;s40;s1;s47;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1616933 0.1254516 0.0947321 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 44. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 611 611 616 617 620 MxSgAt= 48 MxSgA2= 48. PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 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= 18528 NPrTT= 104374 LenC2= 14883 LenP2D= 47538. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 592 RedAO= T EigKep= 2.66D-04 NBF= 592 NBsUse= 592 1.00D-06 EigRej= -1.00D+00 NBFU= 592 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 44. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 611 611 613 613 613 MxSgAt= 48 MxSgA2= 48. 1 open 1 1 1 -1565.93710798009 -1567.71425621001 -1.777148229919 -1564.13639109375 3.577865116257 -1567.73432130181 -3.597930208060 -1570.43249734989 -2.698176048076 -1570.26135319115 0.171144158741 -1568.85429242216 1.407060768987 -1570.63109180556 -1.776799383401 -1570.70628230503 -0.075190499470 -1570.72619629033 -0.019913985296 -1570.72725453225 -0.001058241918 -1570.72760960643 -0.000355074183 -1570.72767232984 -0.000062723414 -1570.72768554901 -0.000013219164 -1570.72769096356 -0.000005414550 -1570.72769318455 -0.000002220992 -1570.72769426037 -0.000001075815 -1570.72769522309 -0.000000962721 -1570.72769582390 -0.000000600816 -1570.72769611138 -0.000000287477 -1570.72769628949 -0.000000178113 -1570.72769633915 -0.000000049654 -1570.72769636112 -0.000000021979 -1570.72769637119 -0.000000010069 -1570.72769637614 -0.000000004941 -1570.72769637773 -0.000000001595 -1570.72769637840 -0.000000000674 -1570.72769637863 -0.000000000221 -1570.72769637881 -0.000000000183 -1570.72769637886 -0.000000000048 -1570.72769637884 0.000000000012 -1570.72769637887 -0.000000000030 -1570.72769637885 0.000000000022 -1570.72769638 33 0.7585 1.498411751605e+03 -1.106814443327e+04 4.285489233728e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 1222679 IEndB= 1222679 NGot= 13421772800 MDV= 13420950616 LenX= 13420950616 LenY= 13420554346 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7585 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 Ru O C O C C C C C N C C C C C C C O N C H H H H H H H H C C N C C N C C C N N C H H H H H H O H 99 17 13 17 13 13 13 13 13 14 13 13 13 13 13 13 13 17 14 13 1 1 1 1 1 1 1 1 13 13 14 13 13 14 13 13 13 14 14 13 1 1 1 1 1 1 17 1 -0.00001 0.00271 0.00198 -0.00114 0.00061 0.00054 0.00064 -0.00011 0.00053 0.00088 -0.00935 0.00886 -0.00488 0.00769 -0.00541 0.00726 -0.00829 0.02332 -0.00547 -0.00129 -0.00009 -0.00010 -0.00004 -0.00006 0.00033 -0.00086 0.00037 -0.00084 0.00098 -0.00141 -0.00503 -0.00196 0.00321 -0.01069 0.00224 -0.00213 0.00298 -0.00213 0.00077 -0.00135 -0.00011 0.00003 -0.00039 0.00012 -0.00037 0.00013 0.02472 -0.00428 0.00120 -1.64480 2.22824 0.68819 0.68615 0.60360 0.72098 -0.12429 0.59136 0.28589 -10.51352 9.96264 -5.48268 8.64170 -6.08730 8.16645 -9.32288 -14.13892 -1.76824 -1.45531 -0.39150 -0.45399 -0.17707 -0.25131 1.47142 -3.84219 1.65826 -3.73687 1.10373 -1.58704 -1.62594 -2.19938 3.61010 -3.45426 2.51639 -2.39063 3.34589 -0.68713 0.24831 -1.51417 -0.49476 0.14392 -1.72725 0.54207 -1.63760 0.56416 -14.98324 -19.12404 0.00043 -0.58690 0.79509 0.24556 0.24484 0.21538 0.25726 -0.04435 0.21101 0.10201 -3.75149 3.55492 -1.95636 3.08357 -2.17210 2.91399 -3.32663 -5.04512 -0.63095 -0.51929 -0.13970 -0.16199 -0.06318 -0.08967 0.52504 -1.37099 0.59171 -1.33341 0.39384 -0.56630 -0.58017 -0.78479 1.28818 -1.23257 0.89791 -0.85304 1.19390 -0.24519 0.08860 -0.54029 -0.17654 0.05135 -0.61632 0.19342 -0.58434 0.20131 -5.34639 -6.82393 0.00040 -0.54865 0.74326 0.22955 0.22888 0.20134 0.24049 -0.04146 0.19726 0.09536 -3.50693 3.32318 -1.82883 2.88256 -2.03050 2.72403 -3.10978 -4.71624 -0.58982 -0.48544 -0.13059 -0.15143 -0.05907 -0.08383 0.49081 -1.28162 0.55313 -1.24648 0.36816 -0.52938 -0.54235 -0.73363 1.20420 -1.15222 0.83938 -0.79743 1.11607 -0.22920 0.08283 -0.50507 -0.16504 0.04801 -0.57615 0.18082 -0.54624 0.18818 -4.99787 -6.37909 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 -0.281653 -0.015425 -0.000930 -0.056324 0.000332 -0.001306 -0.000018 0.000526 0.001236 0.005078 0.013554 -0.021546 0.009280 -0.023682 0.011121 -0.024867 0.013586 -0.200744 -0.011032 0.007333 -0.000078 0.000562 0.000966 0.001937 0.000101 -0.000500 0.000687 0.000780 -0.000826 0.009301 0.002253 0.010001 -0.012674 0.004180 -0.010375 0.003434 -0.011268 0.005908 -0.002780 0.005740 0.001540 0.004991 0.001167 -0.000473 -0.001730 0.000681 -0.219639 -0.008882 0.142204 -0.026924 0.007814 -0.040037 -0.000805 -0.002362 -0.002992 -0.001058 -0.004042 -0.003015 0.006452 -0.008792 0.008733 -0.017191 0.008593 -0.015802 0.014197 -0.046913 -0.017401 -0.000545 0.000978 -0.000159 -0.000524 -0.000760 0.001074 0.001109 0.000339 0.000347 0.004535 -0.009380 0.003356 -0.011611 0.013888 -0.013867 0.013891 -0.008570 0.017004 -0.013411 0.007634 -0.008233 -0.000680 -0.002873 -0.001832 -0.000664 -0.000331 -0.000589 0.353019 -0.004261 0.139448 0.042350 -0.006885 0.096361 0.000473 0.003668 0.003010 0.000533 0.002806 -0.002064 -0.020005 0.030338 -0.018012 0.040873 -0.019713 0.040669 -0.027783 0.247656 0.028433 -0.006787 -0.000899 -0.000403 -0.000442 -0.001177 -0.001176 -0.000609 -0.001025 -0.001127 -0.003710 0.000079 -0.005609 0.001610 -0.001214 0.009687 -0.003516 0.005136 -0.005736 0.007503 -0.004854 0.002493 -0.000860 -0.002117 0.000665 0.001137 0.002061 -0.000092 -0.133380 0.013143 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 0.002990 0.001806 0.010130 -0.002082 0.004141 0.001565 0.000999 0.000359 0.001493 0.002584 -0.000713 -0.000394 -0.003737 0.001513 -0.002804 0.001964 -0.010394 0.078481 -0.000010 0.003177 0.000861 0.000974 0.000337 -0.000560 -0.001021 -0.003790 -0.001067 0.001859 -0.000587 0.001744 0.000708 -0.001106 -0.004283 0.002080 -0.000617 0.001225 -0.001556 0.000803 -0.001213 0.000971 0.000185 0.000871 0.001693 0.000102 -0.000316 -0.000027 -0.100944 0.000089 -0.120396 0.036915 0.005406 -0.028520 -0.000577 0.001702 0.003263 -0.000263 0.003020 0.006299 -0.008437 -0.009350 0.004467 -0.010554 0.004159 -0.009691 0.002028 -0.148866 0.010653 -0.002935 -0.000237 -0.000376 -0.000526 -0.000221 -0.000161 -0.001277 -0.000126 0.001388 -0.000758 -0.000720 -0.005023 0.006501 0.005013 -0.007237 -0.002569 -0.000444 0.000264 0.000230 0.000414 0.000927 -0.000585 -0.003184 -0.003116 -0.000138 0.000845 0.000162 -0.035530 -0.001718 0.026620 0.007723 0.006680 0.033902 -0.000039 -0.000282 -0.000018 -0.000733 0.001258 0.005018 0.006449 -0.028066 0.009152 -0.021204 0.011384 -0.019031 0.018996 -0.295508 0.008289 -0.000252 -0.000229 -0.000356 -0.000080 0.000191 0.000609 -0.000003 0.000474 0.001496 0.002024 -0.002967 0.003383 -0.003461 0.004792 -0.015770 0.002630 -0.004190 0.006950 -0.007610 0.003980 -0.002925 0.000022 -0.000239 -0.001207 -0.000676 -0.000827 -0.000150 0.162640 -0.005727 0.966 -0.0214 0.2578 0.1465 0.8666 -0.477 -0.2132 0.4985 0.8403 -0.3139 0.1281 0.1858 7.69 -3.138 -4.553 2.744 -1.12 -1.624 2.565 -1.047 -1.519 1 Ru 99 0.8564 0.2673 -0.4417 -0.2783 0.9596 0.0412 0.4349 0.0876 0.8962 -0.0339 -0.0271 0.061 2.453 1.962 -4.415 0.875 0.7 -1.575 0.818 0.654 -1.473 2 O 17 -0.4225 -0.0969 0.9012 0.7369 -0.6156 0.2793 0.5277 0.7821 0.3315 -0.0101 -0.0073 0.0175 -1.36 -0.985 2.346 -0.485 -0.352 0.837 -0.454 -0.329 0.782 3 C 13 0.9429 -0.248 0.2222 0.2873 0.9433 -0.1663 -0.1684 0.2207 0.9607 -0.0625 -0.0466 0.1091 4.522 3.375 -7.898 1.614 1.204 -2.818 1.508 1.126 -2.634 4 O 17 -0.6586 0.7491 -0.0715 0.051 0.1392 0.989 0.7508 0.6477 -0.1298 -0.0044 4.0E-4 0.004 -0.596 0.059 0.537 -0.213 0.021 0.192 -0.199 0.02 0.179 5 C 13 -0.6219 0.7638 0.1729 0.722 0.6447 -0.2511 0.3032 0.0314 0.9524 -0.0037 -5.0E-4 0.0042 -0.497 -0.067 0.564 -0.177 -0.024 0.201 -0.166 -0.022 0.188 6 C 13 -0.4587 0.858 0.2312 0.703 0.5095 -0.4961 0.5435 0.065 0.8369 -0.0035 -0.0016 0.0051 -0.474 -0.214 0.688 -0.169 -0.076 0.246 -0.158 -0.071 0.23 7 C 13 -0.1286 0.9315 0.3403 0.8085 -0.1002 0.5799 -0.5743 -0.3497 0.7402 -0.0014 3.0E-4 0.0011 -0.185 0.039 0.145 -0.066 0.014 0.052 -0.062 0.013 0.048 8 C 13 -0.2124 0.9739 -0.0802 0.7638 0.1143 -0.6352 0.6095 0.1961 0.7681 -0.0045 -0.0011 0.0055 -0.6 -0.141 0.741 -0.214 -0.05 0.264 -0.2 -0.047 0.247 9 C 13 -0.238 -0.6145 0.7522 -0.5829 0.7098 0.3954 0.7769 0.3444 0.5271 -0.0082 -0.0023 0.0105 -0.315 -0.09 0.405 -0.112 -0.032 0.144 -0.105 -0.03 0.135 10 N 14 0.215 -0.2022 0.9555 0.2859 0.9485 0.1364 0.9338 -0.2438 -0.2617 -0.0233 0.0072 0.0161 -3.122 0.961 2.161 -1.114 0.343 0.771 -1.042 0.321 0.721 11 C 13 0.6671 0.6227 0.409 0.7353 -0.6386 -0.227 -0.1198 -0.4522 0.8839 -0.0276 -0.0183 0.046 -3.71 -2.458 6.168 -1.324 -0.877 2.201 -1.237 -0.82 2.057 12 C 13 -0.1712 -0.3023 0.9377 0.7911 0.5251 0.3137 -0.5872 0.7955 0.1492 -0.0218 0.0086 0.0132 -2.922 1.15 1.772 -1.043 0.41 0.632 -0.975 0.384 0.591 13 C 13 0.7939 0.5334 0.292 -0.5912 0.7895 0.165 -0.1425 -0.3037 0.9421 -0.0265 -0.0228 0.0493 -3.562 -3.054 6.616 -1.271 -1.09 2.361 -1.188 -1.019 2.207 14 C 13 -0.1356 -0.3335 0.9329 0.8018 0.5162 0.3011 -0.582 0.7889 0.1974 -0.0244 0.0109 0.0135 -3.273 1.46 1.813 -1.168 0.521 0.647 -1.092 0.487 0.605 15 C 13 0.9721 0.1475 0.1823 -0.1923 0.9463 0.26 -0.1342 -0.2878 0.9482 -0.0264 -0.0214 0.0478 -3.541 -2.876 6.417 -1.263 -1.026 2.29 -1.181 -0.959 2.14 16 C 13 -0.1166 -0.3741 0.92 0.8236 0.4812 0.3 -0.555 0.7928 0.252 -0.0358 0.0083 0.0275 -4.799 1.107 3.692 -1.712 0.395 1.317 -1.601 0.369 1.231 17 C 13 0.839 0.3187 0.441 -0.4873 0.8007 0.3484 -0.242 -0.5072 0.8271 -0.2492 -0.2233 0.4724 18.03 16.155 -34.185 6.433 5.765 -12.198 6.014 5.389 -11.403 18 O 17 0.2876 0.9309 -0.2253 0.9285 -0.3287 -0.1729 0.235 0.1595 0.9588 -0.0194 -0.013 0.0324 -0.749 -0.502 1.25 -0.267 -0.179 0.446 -0.25 -0.167 0.417 19 N 14 0.2076 -0.0603 0.9764 -0.2975 0.9469 0.1218 0.9319 0.3158 -0.1786 -0.0074 -0.0016 0.009 -0.992 -0.211 1.204 -0.354 -0.075 0.43 -0.331 -0.071 0.402 20 C 13 0.2604 -0.0017 0.9655 0.8321 -0.5068 -0.2253 0.4897 0.8621 -0.1305 -0.001 -5.0E-4 0.0015 -0.514 -0.287 0.801 -0.183 -0.103 0.286 -0.171 -0.096 0.267 21 H 1 -0.5094 0.8294 0.2293 0.3563 -0.0393 0.9335 0.7833 0.5572 -0.2756 -9.0E-4 -5.0E-4 0.0014 -0.456 -0.284 0.74 -0.163 -0.101 0.264 -0.152 -0.095 0.247 22 H 1 0.3626 -0.5471 0.7545 0.0199 0.8139 0.5806 0.9317 0.1955 -0.306 -6.0E-4 -6.0E-4 0.0012 -0.34 -0.305 0.645 -0.121 -0.109 0.23 -0.113 -0.102 0.215 23 H 1 0.0012 -0.3612 0.9325 0.2135 0.9111 0.3527 0.9769 -0.1987 -0.0782 -0.0013 -8.0E-4 0.0021 -0.667 -0.436 1.104 -0.238 -0.156 0.394 -0.223 -0.145 0.368 24 H 1 -0.0913 -0.28 0.9557 0.8553 0.4695 0.2193 -0.51 0.8374 0.1966 -0.0013 -5.0E-4 0.0018 -0.714 -0.267 0.981 -0.255 -0.095 0.35 -0.238 -0.089 0.327 25 H 1 0.7602 0.5777 0.2973 -0.1287 -0.3147 0.9404 -0.6368 0.7532 0.1649 -0.0039 -4.0E-4 0.0043 -2.07 -0.231 2.301 -0.739 -0.082 0.821 -0.69 -0.077 0.767 26 H 1 -0.1586 -0.3882 0.9078 0.6527 0.6487 0.3914 0.7408 -0.6546 -0.1505 -0.0012 -4.0E-4 0.0017 -0.644 -0.24 0.883 -0.23 -0.086 0.315 -0.215 -0.08 0.295 27 H 1 -0.151 -0.4313 0.8895 0.7282 -0.6571 -0.195 0.6685 0.6183 0.4133 -0.0021 -0.0013 0.0034 -1.114 -0.677 1.791 -0.397 -0.242 0.639 -0.372 -0.226 0.597 28 H 1 0.1752 -0.209 0.9621 0.9765 0.1612 -0.1428 -0.1252 0.9645 0.2324 -0.0043 -8.0E-4 0.0051 -0.575 -0.109 0.684 -0.205 -0.039 0.244 -0.192 -0.036 0.228 29 C 13 -0.0754 0.9604 0.2682 0.1333 -0.2568 0.9572 0.9882 0.1079 -0.1087 -0.0103 8.0E-4 0.0096 -1.388 0.104 1.284 -0.495 0.037 0.458 -0.463 0.035 0.428 30 C 13 0.4079 -0.2633 0.8743 0.643 0.7626 -0.0703 0.6482 -0.5908 -0.4804 -0.009 0.0036 0.0053 -0.346 0.14 0.206 -0.123 0.05 0.073 -0.115 0.047 0.069 31 N 14 -0.0244 0.9681 0.2492 -0.5007 -0.2276 0.8351 0.8653 -0.1044 0.4904 -0.0125 -0.0013 0.0138 -1.674 -0.18 1.854 -0.597 -0.064 0.662 -0.558 -0.06 0.619 32 C 13 0.9057 0.1924 -0.3778 0.4113 -0.1828 0.893 -0.1028 0.9641 0.2447 -0.0157 1.0E-4 0.0156 -2.103 0.015 2.088 -0.751 0.005 0.745 -0.702 0.005 0.697 33 C 13 0.0561 0.8878 0.4568 0.9121 -0.2316 0.3382 -0.406 -0.3977 0.8228 -0.0219 0.001 0.0209 -0.843 0.037 0.805 -0.301 0.013 0.287 -0.281 0.012 0.269 34 N 14 0.9477 -0.0101 0.319 -0.3165 -0.1565 0.9356 -0.0405 0.9876 0.1515 -0.0112 -0.0031 0.0143 -1.507 -0.414 1.922 -0.538 -0.148 0.686 -0.503 -0.138 0.641 35 C 13 -0.0798 0.9605 0.2665 0.9662 0.0088 0.2576 -0.2451 -0.278 0.9288 -0.0098 0.0033 0.0065 -1.32 0.446 0.873 -0.471 0.159 0.312 -0.44 0.149 0.291 36 C 13 0.9832 0.0922 -0.1574 0.1762 -0.2575 0.9501 -0.0471 0.9619 0.2694 -0.0115 -0.0076 0.019 -1.537 -1.016 2.553 -0.549 -0.363 0.911 -0.513 -0.339 0.852 37 C 13 -0.0382 0.9503 0.3091 0.9992 0.0341 0.0188 -0.0073 -0.3096 0.9508 -0.0159 0.0059 0.01 -0.614 0.229 0.385 -0.219 0.082 0.137 -0.205 0.076 0.128 38 N 14 -0.2163 -0.2878 0.9329 0.9722 0.0244 0.2329 -0.0898 0.9574 0.2745 -0.0062 -0.0027 0.0089 -0.238 -0.105 0.343 -0.085 -0.037 0.122 -0.079 -0.035 0.114 39 N 14 -0.0789 0.9649 0.2504 -0.2311 -0.262 0.937 0.9697 0.0161 0.2436 -0.0091 0.0031 0.006 -1.217 0.414 0.804 -0.434 0.148 0.287 -0.406 0.138 0.268 40 C 13 0.2331 -0.196 0.9525 -0.0267 0.9778 0.2077 0.9721 0.0739 -0.2227 -0.001 -7.0E-4 0.0017 -0.538 -0.363 0.901 -0.192 -0.129 0.321 -0.179 -0.121 0.3 41 H 1 0.3676 -0.217 0.9043 -0.0113 0.9713 0.2377 0.9299 0.0976 -0.3546 -0.0034 -0.0029 0.0063 -1.79 -1.57 3.359 -0.639 -0.56 1.199 -0.597 -0.524 1.121 42 H 1 -0.5322 0.8222 -0.2021 0.4636 0.4827 0.743 0.7084 0.3017 -0.6381 -0.0026 -0.0021 0.0047 -1.404 -1.101 2.505 -0.501 -0.393 0.894 -0.468 -0.367 0.836 43 H 1 -0.1291 0.9436 0.3049 0.9877 0.0951 0.1239 -0.0879 -0.3172 0.9443 -9.0E-4 -5.0E-4 0.0014 -0.478 -0.256 0.735 -0.171 -0.091 0.262 -0.16 -0.086 0.245 44 H 1 0.9775 0.0971 -0.1871 -0.0354 0.9507 0.3082 0.2078 -0.2946 0.9327 -0.0019 -6.0E-4 0.0025 -1.026 -0.314 1.34 -0.366 -0.112 0.478 -0.342 -0.105 0.447 45 H 1 -0.014 0.9621 0.2724 -0.208 -0.2693 0.9403 0.978 -0.0435 0.2039 -6.0E-4 -1.0E-4 7.0E-4 -0.337 -0.045 0.382 -0.12 -0.016 0.136 -0.112 -0.015 0.127 46 H 1 0.9829 0.1328 0.1274 -0.082 -0.3038 0.9492 -0.1648 0.9434 0.2877 -0.2379 -0.1824 0.4203 17.213 13.196 -30.409 6.142 4.709 -10.851 5.742 4.402 -10.143 47 O 17 -2.88647555e+00 2.61575720e+00 4.54247807e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 44 8 6 8 6 6 6 6 6 7 6 6 6 6 6 6 6 8 7 6 1 1 1 1 1 1 1 1 6 6 7 6 6 7 6 6 6 7 7 6 1 1 1 1 1 1 8 1 0.057630360 -0.019035268 -0.048602130 -0.003741440 0.050701817 0.008815720 0.025464828 -0.018813993 0.013836755 -0.028021944 0.010886352 -0.012881631 0.008758275 0.016851538 0.010566821 -0.006271999 -0.011812739 -0.007288536 -0.001502251 -0.013666715 -0.005596862 0.005948314 0.018555457 0.008654911 0.055212159 -0.027553039 0.011015275 -0.030002468 0.014375040 -0.037586147 -0.056230123 0.009565538 0.084805243 0.024831406 0.008405869 -0.027722783 -0.005594103 -0.004720546 0.001102888 0.009558336 0.002363393 0.001272132 -0.007054302 0.002639674 -0.000204595 0.003171552 -0.012440119 0.002375661 0.001822956 0.032384290 -0.009287389 -0.013470046 -0.028932104 0.010437393 0.033169476 -0.081579866 -0.020169054 -0.035546662 0.043062206 -0.006873985 -0.002669055 0.000917007 -0.001050650 0.000882298 0.000702742 0.000917571 0.001558132 -0.000670969 0.000202280 -0.011469250 0.005627810 -0.004215341 0.002345343 0.003281145 -0.001032827 0.002223460 -0.000597488 0.000171626 -0.001867262 -0.001789601 0.000065822 -0.002416276 0.004226373 0.000395189 -0.000033212 0.000626365 -0.001524768 -0.001342438 -0.000453016 0.015977974 0.032330717 -0.001875280 0.023926509 -0.057384728 -0.002485184 -0.020195201 0.018849071 0.001069736 0.057931699 -0.035140686 0.001584742 -0.040861613 -0.019552761 -0.004258928 0.017329470 -0.000555692 -0.000102948 0.003182756 0.003080169 0.000821682 -0.030895804 -0.011504222 -0.000461980 -0.006195645 0.003179753 -0.000665794 0.013460834 0.032229946 0.002474003 0.000083651 0.000571818 0.000159469 -0.001762881 0.008352922 0.000376687 0.001175944 0.007432157 0.000741070 -0.012648764 0.001938198 0.000239779 -0.000914621 -0.007076014 -0.000315041 -0.000818800 0.000530542 -0.000374469 0.007223309 -0.001195125 -0.000090256 -0.113385405 -0.001430126 0.000055559 0.116788001 0.116788001 0.024595587 (Enter /ichec/packages/gaussian/09e01/l716.exe) 0.7579 0.7575 0.7575 0.7574 0.7576 0.7580 0.7578 0.7579 0.7576 0.7573 0.7575 0.7574 0.7567 0.7571 0.7568 0.7570 0.7568 0.7567 0.7567 0.7567 0.7567 0.7567 0.7567 0.7567 0.7567 0.7567 open 1 1 1 -1570.95225643115 -1570.95225730093 -0.000000869780 -1570.95225729145 0.000000009485 -1570.95225730756 -0.000000016111 -1570.95225730909 -0.000000001532 -1570.95225730981 -0.000000000717 -1570.95225730992 -0.000000000109 -1570.95225730994 -0.000000000020 -1570.95225730999 -0.000000000055 -1570.95225731000 -0.000000000005 -1570.95225730996 0.000000000037 -1570.95225731 11 0.7567 1.499213690306e+03 -1.098059294263e+04 4.240093996269e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 1222679 IEndB= 1222679 NGot= 13421772800 MDV= 13420950616 LenX= 13420950616 LenY= 13420554346 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7567 (Enter /ichec/packages/gaussian/09e01/l716.exe) alpha 114 115 116 117 118 119 120 121 122 123 124 O O O O O O V V V V V -0.241654 -0.229171 -0.220634 -0.210468 -0.205858 -0.191333 -0.103654 -0.079397 -0.074708 -0.070713 -0.040547 1.624814 1.468494 1.999517 2.571839 2.298945 2.157572 1.693323 1.644202 1.609989 1.716768 1.795195 beta 114 115 116 117 118 119 120 121 122 123 124 O O O O O V V V V V V -0.239546 -0.226492 -0.207548 -0.199907 -0.196512 -0.121617 -0.102012 -0.077848 -0.072630 -0.067926 -0.039473 1.558608 1.337158 1.821567 2.492583 2.233874 2.357670 1.750561 1.655921 1.661607 1.833103 1.726126 1.499213690306D+03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 Ru O C O C C C C C N C C C C C C C O N C H H H H H H H H C C N C C N C C C N N C H H H H H H O H 99 17 13 17 13 13 13 13 13 14 13 13 13 13 13 13 13 17 14 13 1 1 1 1 1 1 1 1 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 2-A -1570.9522573 0.756708 0. 0.75004 1.491E-9 1.433E-5 39.6266946,-39.3223412,-0.3043534,-3.1307216,12.4786781,4.5273952 C01 [X(C22H15N6O4Ru1)] 3.1045725 -4.3835045 2.3110599 0.000003041 0.000018343 0.000012103 -0.000006431 0.000007593 -0.000021773 -0.000011980 -0.000020098 -0.000016221 -0.000002340 -0.000008971 -0.000004371 0.000002476 0.000009820 -0.000021721 -0.000004004 0.000002465 -0.000032366 -0.000000951 0.000005090 -0.000036097 0.000000016 0.000008013 -0.000036349 -0.000001944 0.000006148 -0.000021301 0.000007000 0.000003042 -0.000021902 -0.000004041 -0.000002455 -0.000006774 0.000008194 -0.000006928 0.000002355 -0.000001634 0.000003286 0.000002816 -0.000004283 -0.000007120 0.000010274 0.000003060 -0.000004256 0.000017627 0.000000080 -0.000002385 0.000017664 -0.000021646 0.000002092 0.000012473 0.000012298 -0.000014651 0.000010635 0.000000379 0.000001521 -0.000012843 -0.000014461 -0.000006110 -0.000010625 -0.000004191 0.000005071 -0.000036367 -0.000002462 0.000009272 -0.000043374 -0.000000788 0.000006571 -0.000034631 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AuxInfo=1/1/N:14,15,7,13,6,8,16,12,5,9,17,20,11,3,10,19,18,2,4;29,36,30,40,35,37,32,33,31,39,34,38;47;1/E:(18,19);(1,2)(3,4,5,6)(7,8)(9,10,11,12);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16-1,17-1,18.1,19-1;1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9-1,10.2,11-1,12.2;;/rA:48RuO1C3OC3C3C3C3C3NC3C3C3C3C3C3C3ONC3HHHHHHHHC3C3NC3C3NC3C3C3N2N2C3HHHHHHOH/rB:;s2;s1s3;s3;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s12s16;s1s17;s1s11;s5s9s19;s6;s7;s8;s10;s13;s14;s15;s16;;s29;s1s30;s31;s32;s1s33;s34;s35;s36;s33s37;s32;s29s39;s29;s30;s35;s36;s37;s40;s1;s47;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-N195 CRAIGMI /home/michael/molsimp_comfiles/Ru_32a_33_OH/Ru_32a_33_OH.com auto generated ES64L-G09RevE.01 138 C1[X(C22H15N6O4Ru)] UTPSSh Gen Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UTPSSh/ChkBas Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 513.3431999999998 AuxInfo=1/1/N:14,15,7,13,6,8,16,12,5,9,17,20,11,3,10,19,18,2,4;29,36,30,40,35,37,32,33,31,39,34,38;47;1/E:(18,19);(1,2)(3,4,5,6)(7,8)(9,10,11,12);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16-1,17-1,18.1,19-1;1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9-1,10.2,11-1,12.2;;/rA:48RuO1C3OC3C3C3C3C3NC3C3C3C3C3C3C3ONC3HHHHHHHHC3C3NC3C3NC3C3C3N2N2C3HHHHHHOH/rB:;s2;s1s3;s3;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s12s16;s1s17;s1s11;s5s9s19;s6;s7;s8;s10;s13;s14;s15;s16;;s29;s1s30;s31;s32;s1s33;s34;s35;s36;s33s37;s32;s29s39;s29;s30;s35;s36;s37;s40;s1;s47;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; /home/michael/molsimp_comfiles/Ru_32a_33_OH/Ru_32a_33_OH.com auto gene Redundant internal coordinates found in file. 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 102 16 12 16 12 12 12 12 12 14 12 12 12 12 12 12 12 16 14 12 1 1 1 1 1 1 1 1 12 12 14 12 12 14 12 12 12 14 14 12 1 1 1 1 1 1 16 1 101.9037000 15.9949146 12.0000000 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 15.9949146 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 14.0030740 12.0000000 12.0000000 14.0030740 12.0000000 12.0000000 12.0000000 14.0030740 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 0 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 2 0 1 1 1 1 1 1 1 1 0 0 2 0 0 2 0 0 0 2 2 0 1 1 1 1 1 1 0 1 -221.7600000 -5.6000000 -3.6000000 -5.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -4.5500000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -5.6000000 -4.5500000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -3.6000000 -4.5500000 -3.6000000 -3.6000000 -4.5500000 -3.6000000 -3.6000000 -3.6000000 -4.5500000 -4.5500000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -5.6000000 -1.0000000 (Enter /ichec/packages/gaussian/09e01/l101.exe) Structure from the checkpoint file: "Ru_32a_33_OH_LS.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 1 1 1 1 1 1 2 3 3 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 19 29 29 29 30 30 31 32 32 33 33 34 35 35 36 36 37 37 39 40 47 4 18 19 31 34 47 3 4 5 6 20 7 21 8 22 9 23 10 20 11 24 12 19 13 17 14 25 15 26 16 27 17 28 18 20 30 40 41 31 42 32 33 39 34 38 35 36 43 37 44 38 45 40 46 48 2.0914 1.9979 2.0205 2.0833 2.107 1.9911 1.2561 1.3048 1.4964 1.4024 1.4063 1.406 1.0845 1.3974 1.085 1.3945 1.0844 1.3849 1.4107 1.3699 1.0129 1.4491 1.3397 1.4149 1.4311 1.3868 1.0856 1.4045 1.0847 1.3873 1.086 1.4149 1.0858 1.3404 1.3776 1.3876 1.3955 1.083 1.3487 1.0839 1.3567 1.4786 1.3342 1.358 1.3339 1.3479 1.388 1.0835 1.3947 1.0828 1.343 1.0849 1.3426 1.0848 0.9733 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 4 4 4 4 18 18 18 18 19 19 31 31 2 2 4 1 3 3 6 5 5 7 6 6 8 7 7 9 8 8 10 9 9 11 10 10 12 11 11 13 12 12 14 13 13 15 14 14 16 15 15 17 12 12 16 1 1 1 11 5 5 9 30 30 40 29 29 31 1 1 30 31 31 33 32 32 34 1 1 33 34 34 36 35 35 37 36 36 38 33 32 29 29 39 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 19 19 19 20 20 20 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36 37 37 37 38 39 40 40 40 19 31 34 47 19 31 34 47 34 47 34 47 4 5 5 3 6 20 20 7 21 21 8 22 22 9 23 23 10 20 20 11 24 24 12 19 19 13 17 17 14 25 25 15 26 26 16 27 27 17 28 28 16 18 18 17 11 20 20 9 19 19 40 41 41 31 42 42 30 32 32 33 39 39 34 38 38 33 35 35 36 43 43 37 44 44 38 45 45 37 40 39 46 46 89.6194 91.127 85.2263 92.6868 89.9005 88.9984 88.0555 94.1956 99.5063 88.9281 77.5736 94.0298 120.1638 119.0544 120.7816 131.5107 120.5462 123.6402 115.8041 122.1062 118.4821 119.4117 121.9288 118.976 119.0949 116.3744 121.7958 121.8298 132.6455 121.9718 105.3819 108.7986 125.3591 125.811 125.5787 109.3222 125.0978 119.3619 121.7893 118.8407 121.8904 119.3421 118.76 119.201 120.0703 120.7283 120.2381 120.2143 119.5468 121.7407 120.922 117.3361 118.0829 126.2566 115.6458 126.525 127.479 124.2451 108.2127 121.8093 129.9076 108.2826 117.2854 121.0509 121.6637 120.7499 123.0428 116.207 125.4651 116.7612 117.7711 114.8039 125.0673 120.1288 115.1533 119.9425 124.9042 115.7057 126.4542 117.8391 120.8215 116.5914 122.5861 117.1596 121.1273 121.7129 122.5407 121.1584 116.3009 116.7332 116.6863 122.4399 121.1717 116.3884 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A95 A96 A97 A98 A99 A100 A101 A102 4 19 34 1 4 19 34 1 1 1 1 47 1 1 1 47 18 31 47 48 18 31 47 48 19 4 4 14 19 4 4 14 -1 -1 -1 -1 -2 -2 -2 -2 179.5198 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 180.7464 177.9131 151.5144 173.1074 182.9971 188.4812 245.6716 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 19 31 34 47 3 19 31 34 47 4 4 18 18 34 34 47 47 11 11 20 20 4 4 18 18 34 34 47 47 4 4 18 18 19 19 31 31 2 5 2 2 4 4 3 3 20 20 3 3 6 6 5 5 21 21 6 6 22 22 7 7 23 23 8 8 20 20 8 8 10 10 9 9 24 24 10 10 19 19 10 10 12 12 11 11 17 17 11 11 13 13 12 12 25 25 13 13 26 26 14 14 27 27 15 15 28 28 12 16 1 1 11 11 40 40 41 41 30 30 41 41 29 29 42 42 1 1 30 30 31 31 39 39 31 33 32 32 38 38 32 34 1 1 33 33 34 34 43 43 35 35 44 44 36 45 32 32 1 1 1 1 4 1 1 1 1 1 1 1 1 1 1 1 1 19 19 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 19 19 19 19 29 29 29 29 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 32 32 33 33 33 33 33 33 34 34 34 34 35 35 35 35 36 36 36 36 37 37 39 39 4 4 4 4 18 18 18 18 18 19 19 19 19 19 19 19 19 31 31 31 31 31 31 31 31 31 31 31 31 34 34 34 34 34 34 34 34 4 4 5 5 5 5 6 6 6 6 20 20 20 20 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 20 20 20 20 11 11 11 11 12 12 12 12 19 19 19 19 13 13 13 13 17 17 17 17 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 20 20 20 20 30 30 30 30 40 40 40 40 31 31 31 31 32 32 32 32 33 33 33 33 39 39 34 34 34 34 38 38 35 35 35 35 36 36 36 36 37 37 37 37 38 38 40 40 3 3 3 3 17 17 17 17 17 11 20 11 20 11 20 11 20 30 32 30 32 30 32 30 32 30 32 30 32 33 35 33 35 33 35 33 35 1 1 6 20 6 20 7 21 7 21 9 19 9 19 8 22 8 22 9 23 9 23 10 20 10 20 11 24 11 24 5 19 5 19 12 19 12 19 13 17 13 17 1 20 1 20 14 25 14 25 16 18 16 18 15 26 15 26 16 27 16 27 17 28 17 28 12 18 12 18 1 1 5 9 5 9 31 42 31 42 39 46 39 46 1 32 1 32 33 39 33 39 34 38 34 38 40 40 1 35 1 35 37 37 36 43 36 43 37 44 37 44 38 45 38 45 33 33 29 46 -5.2028 171.8001 94.3693 -94.1119 -23.5597 -18.0584 164.8271 -117.5737 70.8595 -177.9835 5.2522 8.9092 -167.8551 96.9209 -79.8434 -85.289 97.9467 -83.5244 95.2661 101.9383 -79.2712 95.2945 -85.3086 -91.6149 87.782 -179.8443 -0.4474 2.521 -178.0821 92.5296 -87.1144 -89.0857 91.2703 -178.659 1.697 0.3167 -179.3272 -177.7521 2.3886 1.0578 -177.7739 -179.0814 2.0869 -178.859 1.0725 0.0607 179.9921 178.2056 -1.5251 -0.6769 179.5925 0.4582 -179.7411 -179.4727 0.328 -0.3399 179.7281 179.8596 -0.0724 -179.9304 -0.2791 0.0016 179.6529 179.5914 1.5317 -0.1018 -178.1615 0.8169 -179.4008 -179.4492 0.3332 -179.7569 -0.1738 -1.7082 177.8749 -10.0542 168.9028 170.4266 -10.6164 -176.7994 0.3851 2.7862 179.9708 178.6746 -2.3363 -0.3134 178.6758 -178.1072 0.4267 0.8551 179.389 -0.2832 179.4942 -179.2781 0.4994 0.3192 179.9802 -179.4567 0.2043 0.2538 179.84 -179.4095 0.1767 -0.8403 -179.5289 179.5593 0.8707 16.5873 -164.8475 -3.3913 176.8498 179.3115 -0.4474 -0.0476 -179.8372 179.8662 0.0766 -0.0679 179.943 -179.9811 0.0297 179.5161 0.1247 -0.6804 179.9282 0.5011 -179.5426 179.946 -0.0977 -0.2221 179.7622 179.8193 -0.1964 -0.0126 179.9415 -0.156 179.5201 179.8605 -0.4633 -179.761 0.2217 179.9626 -0.3893 0.3255 179.9736 0.0127 179.8474 -179.6138 0.2208 -0.2654 179.7473 179.901 -0.0863 0.1548 -179.8573 0.0966 -179.9138 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 3.00e-01 1.00e-07 1.00e-07 2 2 Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00154 0.00217 0.00285 0.00371 0.00417 0.00459 0.00770 0.00802 0.00867 0.00986 0.01023 0.01206 0.01472 0.01556 0.01609 0.01630 0.01764 0.01776 0.01859 0.01872 0.01939 0.02039 0.02045 0.02209 0.02303 0.02348 0.02365 0.02423 0.02488 0.02551 0.02580 0.02736 0.02794 0.02813 0.02924 0.02951 0.02974 0.03141 0.03306 0.03479 0.03806 0.03888 0.03966 0.04613 0.05436 0.05703 0.06285 0.07512 0.07634 0.08228 0.08912 0.09452 0.09981 0.10362 0.10492 0.10544 0.10555 0.10686 0.11310 0.11479 0.12062 0.12215 0.12253 0.12403 0.12497 0.12659 0.13063 0.13337 0.13467 0.14579 0.16141 0.16512 0.17026 0.18265 0.18533 0.18808 0.19028 0.19189 0.19258 0.19618 0.19849 0.20076 0.20491 0.20724 0.20999 0.22083 0.22480 0.22618 0.22699 0.25721 0.27348 0.27380 0.28118 0.28733 0.30552 0.30850 0.32783 0.33647 0.34868 0.36267 0.36359 0.36392 0.36500 0.36572 0.36589 0.36658 0.36749 0.36828 0.37003 0.37073 0.37212 0.37330 0.38705 0.38842 0.39532 0.40181 0.41871 0.42086 0.43271 0.43731 0.44332 0.44526 0.44858 0.45131 0.45777 0.46867 0.47074 0.47208 0.47329 0.48709 0.50098 0.50219 0.50935 0.51561 0.51658 0.55648 0.56090 0.69340 Angle between quadratic step and forces= 69.67 degrees. 1 2 0.00027655 0.00000003 0.00000002 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 3.95222 3.77552 3.81828 3.93679 3.98170 3.76262 2.37364 2.46571 2.82769 2.65015 2.65745 2.65692 2.04938 2.64072 2.05042 2.63527 2.04926 2.61701 2.66581 2.58869 1.91417 2.73846 2.53161 2.67377 2.70443 2.62076 2.05149 2.65410 2.04982 2.62159 2.05215 2.67372 2.05190 2.53307 2.60330 2.62214 2.63708 2.04651 2.54872 2.04834 2.56387 2.79410 2.52126 2.56629 2.52077 2.54716 2.62286 2.04751 2.63551 2.04618 2.53784 2.05016 2.53708 2.04994 1.83920 1.56415 1.59047 1.48748 1.61769 1.56906 1.55332 1.53686 1.64402 1.73671 1.55209 1.35391 1.64113 2.09725 2.07789 2.10804 2.29529 2.10393 2.15793 2.02116 2.13115 2.06790 2.08413 2.12806 2.07652 2.07860 2.03112 2.12574 2.12633 2.31510 2.12881 1.83926 1.89889 2.18793 2.19582 2.19176 1.90803 2.18337 2.08326 2.12563 2.07416 2.12739 2.08291 2.07275 2.08045 2.09562 2.10711 2.09855 2.09814 2.08648 2.12478 2.11049 2.04790 2.06094 2.20359 2.01840 2.20828 2.22493 2.16849 1.88867 2.12597 2.26732 1.88989 2.04702 2.11274 2.12343 2.10748 2.14750 2.02819 2.18978 2.03787 2.05549 2.00371 2.18284 2.09664 2.00980 2.09339 2.17999 2.01945 2.20704 2.05668 2.10873 2.03490 2.13953 2.04482 2.11407 2.12429 2.13874 2.11461 2.02983 2.03738 2.03656 2.13698 2.11485 2.03136 3.13321 3.15462 3.10517 2.64443 3.02129 3.19390 3.28962 4.28778 -0.09081 2.99848 1.64706 -1.64256 -0.41119 -0.31518 2.87678 -2.05205 1.23673 -3.10640 0.09167 0.15549 -2.92962 1.69159 -1.39353 -1.48857 1.70949 -1.45778 1.66271 1.77916 -1.38354 1.66320 -1.48892 -1.59898 1.53209 -3.13888 -0.00781 0.04400 -3.10812 1.61495 -1.52043 -1.55484 1.59297 -3.11819 0.02962 0.00553 -3.12985 -3.10236 0.04169 0.01846 -3.10274 -3.12556 0.03642 -3.12168 0.01872 0.00106 3.14146 3.11027 -0.02662 -0.01181 3.13448 0.00800 -3.13707 -3.13239 0.00573 -0.00593 3.13685 3.13914 -0.00126 -3.14038 -0.00487 0.00003 3.13553 3.13446 0.02673 -0.00178 -3.10950 0.01426 -3.13113 -3.13198 0.00582 -3.13735 -0.00303 -0.02981 3.10450 -0.17548 2.94791 2.97451 -0.18529 -3.08573 0.00672 0.04863 3.14108 3.11846 -0.04078 -0.00547 3.11848 -3.10856 0.00745 0.01492 3.13093 -0.00494 3.13277 -3.12899 0.00872 0.00557 3.14125 -3.13211 0.00357 0.00443 3.13880 -3.13129 0.00308 -0.01467 -3.13337 3.13390 0.01520 0.28950 -2.87713 -0.05919 3.08661 3.12958 -0.00781 -0.00083 -3.13875 3.13926 0.00134 -0.00118 3.14060 -3.14126 0.00052 3.13315 0.00218 -0.01188 3.14034 0.00875 -3.13361 3.14065 -0.00171 -0.00388 3.13744 3.13844 -0.00343 -0.00022 3.14057 -0.00272 3.13322 3.13916 -0.00809 -3.13742 0.00387 3.14094 -0.00679 0.00568 3.14113 0.00022 3.13893 -3.13485 0.00385 -0.00463 3.13718 3.13987 -0.00151 0.00270 -3.13910 0.00169 -3.14009 -0.00001 0.00001 -0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 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-0.00465 3.13713 3.13987 -0.00153 0.00269 -3.13908 0.00162 -3.14003 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000002 0.002045 0.000277 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.040626e-08 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 4.250547 0.000000 3.113477 1.256074 0.000000 2.091424 2.219741 1.304797 0.000000 3.468564 2.375359 1.496350 2.437200 0.000000 4.867505 2.821311 2.517701 3.701217 1.402398 0.000000 5.683957 4.226958 3.823225 4.892943 2.457526 1.405983 0.000000 5.453177 5.097613 4.386162 5.194305 2.890399 2.451058 1.397407 0.000000 4.218604 4.836162 3.853249 4.353324 2.461484 2.761058 2.372516 1.394527 0.000000 4.185223 5.891268 4.771111 4.944756 3.570569 4.113926 3.725418 2.545429 1.384862 0.000000 3.028434 5.645527 4.416995 4.232107 3.579135 4.528890 4.543258 3.615637 2.239877 1.369875 0.000000 3.428540 6.831008 5.577276 5.125804 4.936930 5.963082 5.980658 4.980486 3.642771 2.507293 1.449132 0.000000 4.835521 8.084939 6.844063 6.489170 6.039590 6.897821 6.664800 5.475273 4.300658 2.949481 2.472370 1.414896 0.000000 5.678579 9.272301 8.019796 7.522145 7.329721 8.250124 8.049640 6.856503 5.682886 4.332870 3.758192 2.449199 1.386849 0.000000 5.427938 9.393420 8.144567 7.440682 7.694566 8.775351 8.778546 7.702859 6.417934 5.162271 4.267962 2.819663 2.407598 1.404492 0.000000 4.246113 8.371845 7.145044 6.316595 6.894178 8.093221 8.300913 7.385352 6.021491 4.940937 3.785740 2.440570 2.779762 2.420658 1.387284 0.000000 2.996051 7.002287 5.764209 5.009118 5.479903 6.689336 6.953333 6.118938 4.733574 3.792274 2.516573 1.431124 2.450217 2.838931 2.447779 1.414874 0.000000 1.997919 6.212250 5.033607 4.081915 5.078240 6.407942 6.932852 6.339948 4.963377 4.349469 2.991082 2.472634 3.718960 4.174525 3.623274 2.332453 1.340442 0.000000 2.020544 4.371861 3.124881 2.898363 2.522122 3.713773 4.118407 3.587207 2.259895 2.210367 1.339670 2.475310 3.724802 4.915492 5.178967 4.391655 2.983414 2.839058 0.000000 3.018800 3.670261 2.558917 2.943854 1.406262 2.379332 2.762824 2.453173 1.410687 2.223573 2.201396 3.605431 4.647834 5.957371 6.405759 5.722401 4.326300 4.187357 1.377606 0.000000 5.513094 2.489031 2.701060 3.999299 2.143221 1.084485 2.156494 3.421883 3.845316 5.196628 5.554537 6.971925 7.953698 9.295472 9.769358 9.021597 7.608680 7.206006 4.635466 3.366706 0.000000 6.746941 4.853029 4.669750 5.827223 3.425426 2.152246 1.085034 2.145835 3.362066 4.657463 5.577915 7.001461 7.601051 8.985788 9.777949 9.349759 8.015802 8.015058 5.202544 3.847557 2.464201 0.000000 6.379794 6.158257 5.470502 6.260118 3.974817 3.439456 2.173844 1.084420 2.171587 2.906267 4.182539 5.412468 5.645391 6.987687 7.982463 7.842863 6.674787 7.066041 4.430435 3.442187 4.322230 2.496527 0.000000 5.105831 6.857668 5.763417 5.956686 4.507987 4.887504 4.261575 2.922714 2.137157 1.012933 2.127531 2.828484 2.764959 4.086408 5.131381 5.178800 4.229424 5.008158 3.183787 3.206029 5.969029 5.061650 2.905768 0.000000 5.455714 8.240703 7.039546 6.878292 6.042149 6.704550 6.262316 4.971097 3.982857 2.614121 2.676582 2.164678 1.085603 2.133229 3.387183 3.865238 3.434236 4.622030 4.006027 4.643834 7.783112 7.111786 4.961224 2.100755 0.000000 6.735726 10.211843 8.966477 8.533880 8.184098 9.009073 8.675814 7.407212 6.346904 4.967233 4.618469 3.427919 2.146510 1.084720 2.169357 3.406247 3.923602 5.258888 5.849506 6.790459 10.073827 9.551186 7.393156 4.524205 2.452738 0.000000 6.361144 10.412566 9.169871 8.410587 8.765661 9.859025 9.860294 8.769564 7.496718 6.225458 5.353899 3.905582 3.394486 2.164941 1.085952 2.142355 3.424522 4.474672 6.246006 7.487356 10.848835 10.854505 9.015135 6.137986 4.286004 2.505248 0.000000 4.470712 8.708877 7.526806 6.558492 7.472030 8.744207 9.080497 8.256746 6.874228 5.886960 4.653125 3.413780 3.865477 3.411236 2.156776 1.085818 2.142856 2.505589 5.046461 6.413442 9.612131 10.147057 8.783079 6.200221 4.950980 4.313600 2.480811 0.000000 4.361223 6.708691 6.187848 4.915861 7.265856 8.596718 9.697339 9.704505 8.537752 8.480360 7.221326 7.101058 8.344216 8.655688 7.790874 6.452444 5.996536 4.773450 6.359931 7.255728 8.882462 10.688025 10.678483 9.345479 9.210379 9.697678 8.291724 5.892423 0.000000 3.069120 5.764819 5.088079 3.801740 6.044002 7.400831 8.440047 8.387961 7.204651 7.140348 5.896845 5.852276 7.124454 7.552317 6.825672 5.498194 4.860924 3.651670 5.029117 5.946115 7.773328 9.451071 9.347379 8.011823 7.939739 8.604019 7.447630 5.122927 1.387579 0.000000 2.083262 5.073154 4.278385 2.980843 5.148850 6.523292 7.532732 7.462055 6.278020 6.246377 5.025900 5.098112 6.450517 6.996624 6.364797 5.006708 4.176561 2.861145 4.102316 5.012359 6.948252 8.554375 8.423242 7.136724 7.236628 8.076914 7.088366 4.757821 2.378687 1.348722 0.000000 2.953991 5.469849 4.798399 3.592688 5.717047 7.030211 8.064626 8.050513 6.918342 6.923189 5.748042 5.814604 7.158508 7.658443 6.957671 5.582399 4.843430 3.513154 4.840487 5.666678 7.386778 9.052531 9.010542 7.796641 7.964230 8.739087 7.626635 5.228494 2.690353 2.316248 1.356739 0.000000 2.960746 5.221552 4.498213 3.525150 5.202014 6.425269 7.365431 7.332090 6.269570 6.319281 5.279609 5.481713 6.809123 7.413558 6.862060 5.566832 4.705795 3.509158 4.418542 5.117856 6.822478 8.322985 8.252414 7.160928 7.533054 8.472966 7.602893 5.385293 4.167496 3.635564 2.389569 1.478573 0.000000 2.107026 4.592785 3.661854 2.842562 4.072572 5.307846 6.136766 6.010232 4.926711 4.985530 4.014595 4.396481 5.740588 6.511206 6.176738 4.975058 3.887944 2.854043 3.150937 3.829345 5.841456 7.124131 6.912084 5.838216 6.365640 7.556225 7.041290 5.057392 4.863987 3.972529 2.624963 2.395267 1.358020 0.000000 3.103449 4.869131 3.986696 3.572912 4.045979 5.056031 5.702724 5.542848 4.609378 4.727795 4.038986 4.566977 5.776454 6.628545 6.480552 5.453263 4.361133 3.650315 3.366845 3.762710 5.624531 6.619642 6.358628 5.489884 6.259375 7.599450 7.371362 5.687746 6.195260 5.318261 3.971805 3.639394 2.317470 1.347897 0.000000 4.392677 5.718063 5.038288 4.687691 5.176010 6.019283 6.642370 6.563896 5.777060 5.918099 5.326311 5.761103 6.873669 7.621276 7.404597 6.406217 5.481403 4.774179 4.739677 5.031703 6.462012 7.453812 7.315974 6.593044 7.356141 8.550999 8.206956 6.529313 6.854737 6.195248 4.862792 4.170604 2.693245 2.379149 1.387959 0.000000 4.813628 6.218160 5.656086 5.093319 6.100477 7.033383 7.809801 7.809680 6.964491 7.080399 6.322377 6.606012 7.773411 8.385460 7.955194 6.837893 6.054102 5.146447 5.643586 6.065144 7.370333 8.630999 8.616191 7.795814 8.379579 9.354882 8.661317 6.739584 6.292526 5.903269 4.667418 3.648944 2.279174 2.716471 2.374590 1.394651 0.000000 4.262332 6.016253 5.446922 4.628184 6.132959 7.228939 8.144288 8.161500 7.193876 7.271549 6.325246 6.508296 7.764503 8.310397 7.727494 6.482056 5.742952 4.638200 5.536533 6.123308 7.547985 9.034521 9.045270 8.060768 8.476135 9.336426 8.399183 6.235774 5.003377 4.746114 3.614324 2.436072 1.333934 2.386778 2.752517 2.400737 1.342965 0.000000 4.252839 6.424517 5.915772 4.727262 6.951574 8.231762 9.320291 9.361419 8.247690 8.250659 7.058195 7.034398 8.338569 8.719737 7.885234 6.504353 5.954185 4.641768 6.170712 6.982521 8.500266 10.283845 10.330198 9.112810 9.193334 9.788988 8.436520 5.973105 2.399963 2.753574 2.387638 1.334193 2.438571 3.620470 4.750252 5.006902 4.155578 2.814077 0.000000 4.793919 6.967607 6.508230 5.264960 7.621511 8.927173 10.051971 10.099034 8.956922 8.930619 7.686397 7.583381 8.855886 9.158593 8.249457 6.876597 6.437441 5.149823 6.804821 7.663458 9.171465 11.025530 11.081055 9.797835 9.741989 10.215767 8.729648 6.255518 1.395485 2.376570 2.718104 2.278476 3.649794 4.672375 5.906491 6.295322 5.495073 4.155034 1.342562 0.000000 5.225114 7.430676 6.969679 5.729711 8.065331 9.377152 10.483553 10.497680 9.335992 9.261133 8.001242 7.828995 9.012432 9.255718 8.356030 7.071714 6.719380 5.579476 7.173929 8.067461 9.636379 11.464313 11.465910 10.111142 9.882315 10.265104 8.785946 6.468216 1.082967 2.156010 3.361898 3.773294 5.250409 5.914571 7.253388 7.936762 7.365127 6.065438 3.380370 2.169521 0.000000 3.121352 5.800992 5.086468 3.879992 5.939410 7.273099 8.255291 8.160745 6.982324 6.889949 5.677961 5.631942 6.836414 7.279697 6.637427 5.401512 4.755174 3.721222 4.872064 5.782895 7.682631 9.263408 9.092378 7.738411 7.604295 8.294970 7.275897 5.134246 2.177270 1.083937 2.070071 3.281964 4.459639 4.527383 5.833168 6.861757 6.737121 5.662919 3.835911 3.387208 2.537278 0.000000 3.169108 4.763068 3.787622 3.629497 3.453991 4.364073 4.821367 4.539484 3.630623 3.773728 3.290546 4.022537 5.151894 6.145751 6.221938 5.348610 4.156235 3.723233 2.751626 2.978702 5.066562 5.746637 5.308928 4.510907 5.487942 7.062786 7.183807 5.784033 6.868075 5.840396 4.533996 4.468456 3.285452 2.073219 1.083493 2.172609 3.382465 3.834726 5.671061 6.745353 7.889931 6.185035 0.000000 5.260372 6.247055 5.621913 5.472935 5.554479 6.195288 6.651925 6.557432 5.931675 6.103167 5.722886 6.215566 7.197208 7.970881 7.881355 7.017029 6.114129 5.581020 5.274159 5.398507 6.633858 7.365696 7.202990 6.673683 7.567471 8.823994 8.681460 7.228779 7.936644 7.253522 5.913646 5.253356 3.776006 3.362365 2.157001 1.082790 2.169126 3.381063 6.068422 7.367505 9.018382 7.883650 2.531271 0.000000 5.894490 7.063463 6.604929 6.098865 7.055335 7.899045 8.650891 8.686807 7.913379 8.040260 7.335293 7.589479 8.701019 9.259022 8.802078 7.722676 7.028048 6.155074 6.697809 7.067952 8.173453 9.411469 9.456500 8.712733 9.298999 10.196641 9.449522 7.573478 7.048957 6.804166 5.626850 4.500836 3.249161 3.800771 3.374262 2.165129 1.084899 2.066808 4.769524 6.104092 8.098665 7.692512 4.311518 2.525178 0.000000 5.875381 7.854213 7.483580 6.270114 8.643761 9.925139 11.076690 11.155996 10.026610 10.002705 8.754913 8.613043 9.860709 10.097395 9.121133 7.764741 7.424859 6.159282 7.882778 8.727982 10.119226 12.033998 12.142797 10.863421 10.769804 11.141199 9.525597 7.061050 2.165925 3.375717 3.802327 3.249213 4.503627 5.632871 6.808581 7.053372 6.106484 4.771691 2.067323 1.084783 2.525467 4.316654 7.701175 8.102551 6.569098 0.000000 1.991092 4.815657 3.806402 2.954472 4.115202 5.398796 6.147036 5.886798 4.707024 4.609815 3.546404 3.809483 4.994698 5.766579 5.579254 4.567562 3.514623 2.922020 2.810076 3.673714 6.021826 7.173247 6.754383 5.452729 5.546896 6.740134 6.458062 4.829943 4.502073 3.134737 2.981178 4.272463 4.757434 4.086278 5.066506 6.378998 6.769813 6.090527 5.361938 5.430980 5.023922 2.493525 4.970750 7.219469 7.842834 6.479138 0.000000 2.485798 4.782197 3.752211 3.209590 3.757645 4.921546 5.527493 5.204549 4.083634 4.018401 3.148699 3.602689 4.671015 5.577641 5.625337 4.795047 3.677559 3.388161 2.535562 3.216491 5.612906 6.531021 6.022442 4.830330 5.057395 6.481288 6.559588 5.245610 5.466732 4.100879 3.868898 5.105978 5.414501 4.557629 5.347643 6.713501 7.271807 6.730917 6.254282 6.383256 5.966264 3.432045 5.055066 7.455865 8.355488 7.436571 0.973261 0.000000 C22H15N6O4Ru(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 513.3431999999998 AuxInfo=1/1/N:14,15,7,13,6,8,16,12,5,9,17,20,11,3,10,19,18,2,4;29,36,30,40,35,37,32,33,31,39,34,38;47;1/E:(18,19);(1,2)(3,4,5,6)(7,8)(9,10,11,12);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16-1,17-1,18.1,19-1;1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9-1,10.2,11-1,12.2;;/rA:48RuO1C3OC3C3C3C3C3NC3C3C3C3C3C3C3ONC3HHHHHHHHC3C3NC3C3NC3C3C3N2N2C3HHHHHHOH/rB:;s2;s1s3;s3;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s12s16;s1s17;s1s11;s5s9s19;s6;s7;s8;s10;s13;s14;s15;s16;;s29;s1s30;s31;s32;s1s33;s34;s35;s36;s33s37;s32;s29s39;s29;s30;s35;s36;s37;s40;s1;s47;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1616933 0.1254516 0.0947321 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= 18528 NPrTT= 104374 LenC2= 14883 LenP2D= 47538. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 592 RedAO= T EigKep= 2.66D-04 NBF= 592 NBsUse= 592 1.00D-06 EigRej= -1.00D+00 NBFU= 592 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 44. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 611 611 613 613 613 MxSgAt= 48 MxSgA2= 48. 1 open 1 1 1 -1570.95225730997 -1570.95225731 1 0.7567 1.499213690283e+03 -1.098059294432e+04 4.240093997976e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 1222679 IEndB= 1222679 NGot= 13421772800 MDV= 13420950616 LenX= 13420950616 LenY= 13420554346 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7567 Using compressed storage, NAtomX= 48. Will process 49 centers per pass. Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 13421771132 using IRadAn= 2. Defaulting to unpruned grid for atomic number 44. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 680000000 NMat= 147 IRICut= 367 DoRegI=T DoRafI=T ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 NMat0= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 1.12D-13 1.00D-09 XBig12= 1.77D+03 1.32D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.12D-13 1.00D-09 XBig12= 2.82D+02 3.03D+00. 144 vectors produced by pass 2 Test12= 1.12D-13 1.00D-09 XBig12= 4.59D+00 2.57D-01. 144 vectors produced by pass 3 Test12= 1.12D-13 1.00D-09 XBig12= 7.87D-02 2.57D-02. 144 vectors produced by pass 4 Test12= 1.12D-13 1.00D-09 XBig12= 5.35D-04 2.91D-03. 144 vectors produced by pass 5 Test12= 1.12D-13 1.00D-09 XBig12= 2.32D-06 7.84D-05. 104 vectors produced by pass 6 Test12= 1.12D-13 1.00D-09 XBig12= 9.55D-09 5.93D-06. 23 vectors produced by pass 7 Test12= 1.12D-13 1.00D-09 XBig12= 3.75D-11 3.04D-07. 3 vectors produced by pass 8 Test12= 1.12D-13 1.00D-09 XBig12= 1.90D-13 1.75D-08. 3 vectors produced by pass 9 Test12= 1.12D-13 1.00D-09 XBig12= 8.26D-15 4.78D-09. 3 vectors produced by pass 10 Test12= 1.12D-13 1.00D-09 XBig12= 2.11D-14 1.21D-08. 3 vectors produced by pass 11 Test12= 1.12D-13 1.00D-09 XBig12= 4.49D-15 4.56D-09. 3 vectors produced by pass 12 Test12= 1.12D-13 1.00D-09 XBig12= 1.76D-15 3.02D-09. 3 vectors produced by pass 13 Test12= 1.12D-13 1.00D-09 XBig12= 1.56D-15 3.70D-09. 3 vectors produced by pass 14 Test12= 1.12D-13 1.00D-09 XBig12= 1.17D-15 2.81D-09. 3 vectors produced by pass 15 Test12= 1.12D-13 1.00D-09 XBig12= 4.01D-16 1.82D-09. 3 vectors produced by pass 16 Test12= 1.12D-13 1.00D-09 XBig12= 5.23D-16 1.54D-09. 3 vectors produced by pass 17 Test12= 1.12D-13 1.00D-09 XBig12= 8.04D-16 1.73D-09. 3 vectors produced by pass 18 Test12= 1.12D-13 1.00D-09 XBig12= 1.32D-15 2.25D-09. 3 vectors produced by pass 19 Test12= 1.12D-13 1.00D-09 XBig12= 1.57D-15 2.02D-09. 3 vectors produced by pass 20 Test12= 1.12D-13 1.00D-09 XBig12= 1.13D-15 1.92D-09. 3 vectors produced by pass 21 Test12= 1.12D-13 1.00D-09 XBig12= 2.90D-15 2.86D-09. 3 vectors produced by pass 22 Test12= 1.12D-13 1.00D-09 XBig12= 4.04D-15 3.10D-09. 3 vectors produced by pass 23 Test12= 1.12D-13 1.00D-09 XBig12= 3.47D-15 3.59D-09. 2 vectors produced by pass 24 Test12= 1.12D-13 1.00D-09 XBig12= 1.73D-15 2.04D-09. InvSVY: IOpt=1 It= 1 EMax= 7.82D-14 Solved reduced A of dimension 1041 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 586.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. alpha 114 115 116 117 118 119 120 121 122 123 124 O O O O O O V V V V V -0.241654 -0.229171 -0.220634 -0.210468 -0.205858 -0.191333 -0.103654 -0.079397 -0.074708 -0.070713 -0.040547 1.624814 1.468493 1.999517 2.571839 2.298945 2.157572 1.693323 1.644202 1.609989 1.716768 1.795195 beta 114 115 116 117 118 119 120 121 122 123 124 O O O O O V V V V V V -0.239546 -0.226492 -0.207548 -0.199907 -0.196512 -0.121617 -0.102012 -0.077848 -0.072630 -0.067926 -0.039473 1.558608 1.337158 1.821567 2.492583 2.233874 2.357669 1.750561 1.655921 1.661607 1.833103 1.726126 1.499213690283D+03 675.493 5.041 659.951 -39.694 -4.200 423.857 768.793 8.795 737.750 -45.094 -4.213 492.944 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 Ru O C O C C C C C N C C C C C C C O N C H H H H H H H H C C N C C N C C C N N C H H H H H H O H 99 17 13 17 13 13 13 13 13 14 13 13 13 13 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