Orca 5.0.4 RELEASE 1 2 3 4 5 6 7 7s7p5d2f1g 14s9p3d1f 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 6s4p3d2f1g 5s5p3d1f 5s5p3d1f 5s3p2d1f 5s3p2d1f 5s3p2d1f 3s2p1d 0 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 Ru Cl Cl Cl Cl S O N C C C C C C C H H C H H H H H H H H H H H 1 2 2 2 2 3 4 5 6 6 6 6 6 6 6 7 7 6 7 7 7 7 7 7 7 7 7 7 7 1 Ru ECP Def2-ECP 0 Ru 1 401.0386999999999 AuxInfo=1/1/N:18,10,12,9,13,11,8;14,15,7,6;2;3;4;5;1/E:(2,3)(4,5);(1,2);;;;;/CRV:2.3,3.3,4.3,5.3,6.3,7-1;3.1,4+1;;;;;/rA:29RuClClClClSO1NC3C3C3C3C3CCHHCHHHHHHHHHHH/rB:s1;s1;s1;s1;s1;s6;s1;s8;s9;s10;s11;s8s12;s6;s6;s9;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 0.804000 XMuePBE 0.219520 Correlation PBE PBE beta parameter CBetaPBE 0.066725 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.250000 ScalDFX 0.750000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF NL short-range parameter 6.900000 RI-approximation to the Coulomb term is turned on functions 977 RIJ-COSX (HFX calculated with COS-X)) on IntName inp_epr.orca HFTyp UHF Charge -1 Mult 2 NEL 177 Dim 758 ENuc 2173.2153076601 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 20 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-05 Converg. threshold II (energy diff.) 1.000e-08 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 2.500e-11 Eh TCut 2.500e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-08 Eh 1-El. energy change 1.000e-05 Eh TolErr 5.000e-07 Smallest eigenvalue 2.853e-05 Time for diagonalization 0.060 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.045 sec Total time needed 0.106 sec 44 17 17 17 17 16 8 7 6 6 6 6 6 6 6 1 1 6 1 1 1 1 1 1 1 1 1 1 1 401.0386999999999 AuxInfo=1/1/N:18,10,12,9,13,11,8;14,15,7,6;2;3;4;5;1/E:(2,3)(4,5);(1,2);;;;;/CRV:2.3,3.3,4.3,5.3,6.3,7-1;3.1,4+1;;;;;/rA:29RuClClClClSO1NC3C3C3C3C3CCHHCHHHHHHHHHHH/rB:s1;s1;s1;s1;s1;s6;s1;s8;s9;s10;s11;s8s12;s6;s6;s9;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; -1 2 UKS PBE0 def2-TZVPP TightSCF maxcore 9362 %pal nprocs 7 output Print[ P_AtPopMO_L ] 1 Print[ P_ReducedOrbPopMO_L] 1 eprnmr gtensor true printlevel 3 nuclei = all H {aiso, adip, aorb} nuclei = all C {aiso, adip, aorb} nuclei = all N {aiso, adip, aorb} 401.0386999999999 AuxInfo=1/1/N:18,10,12,9,13,11,8;14,15,7,6;2;3;4;5;1/E:(2,3)(4,5);(1,2);;;;;/CRV:2.3,3.3,4.3,5.3,6.3,7-1;3.1,4+1;;;;;/rA:29RuClClClClSO1NC3C3C3C3C3CCHHCHHHHHHHHHHH/rB:s1;s1;s1;s1;s1;s6;s1;s8;s9;s10;s11;s8s12;s6;s6;s9;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; -2775.80579162 2173.21530766 -4949.02109928 -8215.85757254 3266.83647325 -5485.67455624 2709.86876462 2.02433218 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-7.6412 -6.7925 -6.7133 -6.6898 -6.4144 -6.1559 -5.4279 -5.2153 -5.1656 -5.1192 -4.8856 -4.8225 -4.4503 -4.1166 -3.9938 -3.9770 -3.9317 -3.4109 -3.1130 -2.8449 -2.7649 1.5802 2.1541 2.2568 2.6484 3.3085 4.2877 4.3733 4.4291 4.5029 4.5461 4.9875 5.0669 5.1201 5.6060 5.7521 5.8095 5.8871 6.1082 6.4022 6.5818 6.6880 6.8250 6.9787 7.0405 7.3122 7.6954 7.7426 7.8543 8.5367 8.6362 8.7827 8.8539 9.0661 9.2052 9.4570 9.6022 9.6594 9.7434 9.8279 10.1871 10.2745 10.4226 10.6323 10.6838 10.8225 11.2265 11.2633 11.4525 11.6867 11.7889 12.1976 12.2423 12.4287 12.5077 12.6629 12.7295 12.8513 12.9590 13.1606 13.3241 13.3799 13.4894 13.6133 13.7601 13.8844 14.0020 14.0671 14.1834 14.4106 14.5272 14.6500 14.7748 14.8350 14.9294 15.0091 15.1580 15.2371 15.3167 15.4454 15.5392 15.6608 15.8126 16.1088 16.1410 16.3688 16.5226 16.6411 16.8326 16.9301 17.0137 17.0780 17.3473 17.4471 17.5231 17.5865 17.8956 18.2569 18.4927 18.6091 18.7042 18.8274 19.0038 19.0665 19.4462 19.5539 19.7794 20.0271 20.2774 20.4789 20.6498 20.8190 21.0696 21.2181 21.2452 21.4728 21.7098 21.8349 22.2109 22.3910 22.5822 22.8850 22.9725 23.1300 23.4371 23.5751 23.8319 24.2198 24.4904 24.5468 24.6849 24.8780 25.1479 25.2824 25.5539 25.6569 25.8528 26.0677 26.2631 26.4363 26.6050 26.7199 26.8857 27.1505 27.5254 27.7612 27.9612 28.2543 28.3498 28.6168 28.7373 28.9675 29.1223 29.3534 29.5872 29.6851 29.8130 30.0656 30.2494 30.4255 30.8042 30.9729 31.0142 31.4049 31.7455 31.9062 32.0646 32.4697 32.5447 32.7489 33.0221 33.2979 33.4162 33.9381 34.0924 34.1719 34.4092 34.8784 34.9497 35.3030 35.3623 35.4540 35.7886 36.0033 36.0800 36.3765 36.5946 37.0090 37.1346 37.6384 37.8807 37.9857 38.3382 38.5711 38.9661 39.2173 39.3918 39.9962 40.2092 40.3163 40.4094 40.8303 40.9202 40.9991 41.4024 41.6812 41.7836 41.8797 42.0194 42.0971 42.2280 42.3912 42.4896 42.5691 42.6448 43.0643 43.0947 43.2595 43.9284 44.2327 44.2763 44.4632 44.9565 45.1655 45.2392 45.2805 45.7633 45.9781 46.0170 46.0733 46.2311 46.5428 46.8713 47.6500 47.7836 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78.2558 78.5591 78.7048 78.9043 79.4843 79.6899 79.7937 79.9752 80.1854 80.2435 80.4086 80.6736 81.0186 81.4773 81.5213 81.5955 82.1901 82.2512 82.8783 82.9391 83.2725 83.3804 83.5744 83.8188 84.0295 84.0525 84.3857 84.6554 85.1985 85.4926 85.5772 86.0282 86.2450 86.4911 86.7185 86.9032 87.2134 87.5433 87.6651 87.8277 87.9588 88.4215 88.4750 88.7453 88.8980 89.5101 89.8583 89.9545 90.2321 90.5176 90.6345 90.7377 91.2707 91.7384 92.0073 92.1991 92.5602 92.8617 92.8762 93.6043 93.7215 93.7447 94.0560 94.4461 94.9627 95.5402 95.8225 96.1532 96.4507 96.7135 96.7444 97.1827 97.4292 97.5677 98.3052 98.7314 98.7791 99.0653 99.1868 99.5689 99.7746 99.8348 100.1764 100.2001 100.3648 101.3141 101.3689 101.8701 102.0610 102.1528 102.2919 102.5073 103.6531 103.8403 104.2034 104.4001 104.4985 104.8625 104.9716 105.3089 105.6452 105.8255 106.0153 106.4834 106.6184 106.6539 106.7456 106.9210 107.2526 107.4435 107.7583 107.9954 108.1299 108.6967 108.9004 109.0781 109.3013 109.3439 109.7005 110.0204 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