Orca 6.1.0 RELEASE 1 2 3 4 5 6 7s7p5d2f1g 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 6s4p3d2f1g 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 O N C C H C H H H C C H H H O C C H H H Cl N C C H H H 1 2 3 4 5 5 6 5 6 6 6 5 5 6 6 6 3 5 5 6 6 6 2 4 5 5 6 6 6 1 Ru ECP Def2-ECP 0 Ru 1 340.08449999999993 AuxInfo=1/1/N:8,19,6,5,18,3,17;13,12,4;26,25,24;2;23;1/E:(1,2)(4,5)(6,7);;;;;/CRV:3.3,4.3,5.3,6-1,7-1;2*2.2,3.1;;;/rA:29nRuClON2C3C3HCHHHC2CHHHOC3CHHHClN2C2CHHH/rB:s1;s1;s1;s3;s5;s6;s5;s8;s8;s8;s4;s12;s13;s13;s13;s1;s6s17;s18;s19;s19;s19;s1;s1;s24;s25;s26;s26;s26;/rC:-.3979,.0122,-.1089;-1.9767,1.7111,.0881;1.0433,-1.3896,-.283;-.4756,.183,-2.0955;2.275,-1.2472,-.0086;2.9019,-.0344,.2819;3.9619,-.0561,.4878;3.0779,-2.5096,-.0487;2.651,-3.2313,.6509;3.0099,-2.9479,-1.0467;4.1228,-2.3359,.1986;-.5475,.2873,-3.233;-.6462,.4179,-4.6653;.2324,-.0239,-5.1364;-1.5412,-.0966,-5.0166;-.7081,1.4733,-4.9327;1.0539,1.4113,-.0419;2.284,1.2147,.2047;3.0957,2.4593,.3845;3.0275,3.068,-.5195;2.676,3.0479,1.203;4.14,2.2375,.5929;-1.9898,-1.6835,-.2019;-.3117,-.1583,1.8765;-.2941,-.2591,3.0166;-.2772,-.3864,4.4526;.23,.4733,4.8916;-1.3011,-.4303,4.8257;.2485,-1.2994,4.7338;/R:/0/N:13,26,8,19,12,25,6,5,18,2,23,4,24,3,17,1/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)(14,15)/CRV:5.2,6.2,7.3,8.3,9.3,12.2,13.2 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 NL short-range parameter 6.900000 IntName EQ1_ORCA_ROKS.orca HFTyp ROHF Charge 0 Mult 2 NEL 147 Dim 725 ENuc 1562.2060880755 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVKDIIS off CNVTRAH off SOSCF CNVSOSCF on Start iteration SOSCFMaxIt 150 Startup grad/error SOSCFStart 0.003300 Hessian update SOSCFHessUp L-BFGS Autom. constraints SOSCFAutoConstrain 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 MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 1 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 TolG 1.000e-05 TolX 1.000e-05 TolErr 5.000e-07 44 17 8 7 6 6 1 6 1 1 1 6 6 1 1 1 8 6 6 1 1 1 17 7 6 6 1 1 1 340.08449999999993 AuxInfo=1/1/N:8,19,6,5,18,3,17;13,12,4;26,25,24;2;23;1/E:(1,2)(4,5)(6,7);;;;;/CRV:3.3,4.3,5.3,6-1,7-1;2*2.2,3.1;;;/rA:29nRuClON2C3C3HCHHHC2CHHHOC3CHHHClN2C2CHHH/rB:s1;s1;s1;s3;s5;s6;s5;s8;s8;s8;s4;s12;s13;s13;s13;s1;s6s17;s18;s19;s19;s19;s1;s1;s24;s25;s26;s26;s26;/rC:-.3979,.0122,-.1089;-1.9767,1.7111,.0881;1.0433,-1.3896,-.283;-.4756,.183,-2.0955;2.275,-1.2472,-.0086;2.9019,-.0344,.2819;3.9619,-.0561,.4878;3.0779,-2.5096,-.0487;2.651,-3.2313,.6509;3.0099,-2.9479,-1.0467;4.1228,-2.3359,.1986;-.5475,.2873,-3.233;-.6462,.4179,-4.6653;.2324,-.0239,-5.1364;-1.5412,-.0966,-5.0166;-.7081,1.4733,-4.9327;1.0539,1.4113,-.0419;2.284,1.2147,.2047;3.0957,2.4593,.3845;3.0275,3.068,-.5195;2.676,3.0479,1.203;4.14,2.2375,.5929;-1.9898,-1.6835,-.2019;-.3117,-.1583,1.8765;-.2941,-.2591,3.0166;-.2772,-.3864,4.4526;.23,.4733,4.8916;-1.3011,-.4303,4.8257;.2485,-1.2994,4.7338;/R:/0/N:13,26,8,19,12,25,6,5,18,2,23,4,24,3,17,1/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)(14,15)/CRV:5.2,6.2,7.3,8.3,9.3,12.2,13.2 0 2 ROKS PBE0 def2-TZVPP TightSCF CPCM(chloroform) NormalPrint maxcore 6826 %pal nprocs 12 340.08449999999993 AuxInfo=1/1/N:8,19,6,5,18,3,17;13,12,4;26,25,24;2;23;1/E:(1,2)(4,5)(6,7);;;;;/CRV:3.3,4.3,5.3,6-1,7-1;2*2.2,3.1;;;/rA:29nRuClON2C3C3HCHHHC2CHHHOC3CHHHClN2C2CHHH/rB:s1;s1;s1;s3;s5;s6;s5;s8;s8;s8;s4;s12;s13;s13;s13;s1;s6s17;s18;s19;s19;s19;s1;s1;s24;s25;s26;s26;s26;/rC:-.3979,.0122,-.1089;-1.9767,1.7111,.0881;1.0433,-1.3896,-.283;-.4756,.183,-2.0955;2.275,-1.2472,-.0086;2.9019,-.0344,.2819;3.9619,-.0561,.4878;3.0779,-2.5096,-.0487;2.651,-3.2313,.6509;3.0099,-2.9479,-1.0467;4.1228,-2.3359,.1986;-.5475,.2873,-3.233;-.6462,.4179,-4.6653;.2324,-.0239,-5.1364;-1.5412,-.0966,-5.0166;-.7081,1.4733,-4.9327;1.0539,1.4113,-.0419;2.284,1.2147,.2047;3.0957,2.4593,.3845;3.0275,3.068,-.5195;2.676,3.0479,1.203;4.14,2.2375,.5929;-1.9898,-1.6835,-.2019;-.3117,-.1583,1.8765;-.2941,-.2591,3.0166;-.2772,-.3864,4.4526;.23,.4733,4.8916;-1.3011,-.4303,4.8257;.2485,-1.2994,4.7338;/R:/0/N:13,26,8,19,12,25,6,5,18,2,23,4,24,3,17,1/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)(14,15)/CRV:5.2,6.2,7.3,8.3,9.3,12.2,13.2 Epsilon 4.8030 Refrac 1.4459 Rsolv 1.3000 Surface type GAUSSIAN VDW Discretization scheme Constant charge density Threshold for H atoms 5.0000 (charges/Ang^2) Threshold for non-H atoms 5.0000 (charges/Ang^2) Epsilon function type CPCM Ru Cl O N C H 2.4000 2.1000 1.8240 1.8600 2.0400 1.3200 Element-dependent radii Solvent: CHLOROFORM Calculating surface done! ( 0.0s) Cavity surface points 3034 Cavity Volume 2158.5864 Cavity Surface-area 1172.3515 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -1625.44841349459853 1562.20608807545773 -3187.61288299943772 -5380.41172123920387 2192.79883823976616 -0.04161857061835 -3185.94430588300929 1560.49589238841077 2.04162300036995 73.999991698990 72.999991245892 146.999982944882 -108.785935116223 -5.229887783453 -114.015822899675 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 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -2765.8475 -2765.8474 -523.2335 -523.2329 -392.7010 -392.6613 -280.7151 -280.7150 -280.3770 -280.3386 -279.4158 -279.3895 -278.1509 -278.1505 -277.9029 -257.6749 -257.6748 -195.9385 -195.9381 -195.8436 -195.8436 -195.8177 -195.8174 -84.4518 -52.7614 -52.7585 -52.4305 -29.6895 -29.3188 -26.7332 -26.6501 -22.2843 -21.9831 -21.9495 -21.1715 -21.1551 -20.9767 -19.9049 -16.7317 -15.6714 -15.4267 -14.7908 -14.6365 -13.9213 -13.8509 -13.3057 -13.1959 -13.1193 -13.1155 -13.0608 -12.5785 -12.4629 -12.2739 -11.6708 -11.4256 -11.2668 -11.2531 -11.0387 -10.5787 -10.5764 -10.3828 -10.1575 -9.9465 -9.7888 -9.0020 -8.5713 -8.3214 -8.2277 -8.0177 -7.5860 -7.3579 -6.5685 -6.2947 -7.3486 -1.4586 -0.9942 -0.3800 0.0891 0.0810 0.6981 0.7266 0.7363 0.8418 1.5260 1.5932 -0.0000000 1.0000000 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 O N C C H C H H H C C H H H O C C H H H Cl N C C H H H 0.044237 -0.435946 -0.364178 0.244645 0.374895 -0.377391 0.110706 -0.254450 0.113486 0.113880 0.098416 -0.105781 -0.097852 0.139867 0.143678 0.142162 -0.364210 0.374730 -0.253915 0.113622 0.113462 0.098406 -0.436057 0.236080 -0.099677 -0.099153 0.141040 0.144514 0.140786 0.806506 0.065003 0.026564 0.000176 -0.001121 0.009007 0.000758 0.001128 -0.000060 -0.000214 0.000063 0.000152 -0.000046 0.000009 0.000005 0.000002 0.026679 -0.001122 0.001135 -0.000215 -0.000063 0.000064 0.064991 0.000228 0.000317 0.000041 0.000000 0.000012 0.000001 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 O N C C H C H H H C C H H H O C C H H H Cl N C C H H H -0.446192 -0.103796 0.156847 0.171696 -0.252357 -0.090545 0.022765 0.033316 0.032540 0.033203 0.024589 -0.047919 0.040380 0.054279 0.055928 0.055175 0.156976 -0.252353 0.033383 0.033085 0.032603 0.024581 -0.104051 0.174948 -0.045883 0.040875 0.054790 0.056402 0.054733 0.786131 0.069204 0.027812 0.000513 0.005193 0.005018 0.000863 0.000547 0.000090 0.000044 0.000088 0.000150 0.000024 0.000006 0.000006 0.000001 0.027928 0.005211 0.000552 0.000045 0.000089 0.000088 0.069190 0.000725 0.000377 0.000065 0.000006 0.000026 0.000007 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 O N C C H C H H H C C H H H O C C H H H Cl N C C H H H 15.9558 17.4359 8.3642 6.7554 5.6251 6.3774 0.8893 6.2545 0.8865 0.8861 0.9016 6.1058 6.0979 0.8601 0.8563 0.8578 8.3642 5.6253 6.2539 0.8864 0.8865 0.9016 17.4361 6.7639 6.0997 6.0992 0.8590 0.8555 0.8592 16.0000 17.0000 8.0000 7.0000 6.0000 6.0000 1.0000 6.0000 1.0000 1.0000 1.0000 6.0000 6.0000 1.0000 1.0000 1.0000 8.0000 6.0000 6.0000 1.0000 1.0000 1.0000 17.0000 7.0000 6.0000 6.0000 1.0000 1.0000 1.0000 0.0442 -0.4359 -0.3642 0.2446 0.3749 -0.3774 0.1107 -0.2545 0.1135 0.1139 0.0984 -0.1058 -0.0979 0.1399 0.1437 0.1422 -0.3642 0.3747 -0.2539 0.1136 0.1135 0.0984 -0.4361 0.2361 -0.0997 -0.0992 0.1410 0.1445 0.1408 5.6816 0.9824 2.1404 3.3825 3.8051 3.8578 1.0158 3.9672 1.0068 1.0066 1.0136 3.8248 3.8789 0.9987 0.9981 0.9982 2.1402 3.8055 3.9671 1.0068 1.0067 1.0136 0.9822 3.3862 3.8190 3.8789 0.9984 0.9978 0.9985 5.0311 0.9781 2.1397 3.3825 3.8051 3.8577 1.0158 3.9672 1.0068 1.0066 1.0136 3.8248 3.8789 0.9987 0.9981 0.9982 2.1395 3.8055 3.9671 1.0068 1.0067 1.0136 0.9779 3.3862 3.8190 3.8789 0.9984 0.9978 0.9985 0.6505 0.0042 0.0007 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0042 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 1.0449 0.6611 0.6576 0.6613 1.0448 0.6529 1.3792 2.7533 1.3347 0.9948 0.9860 1.3354 0.9657 0.9633 0.9942 0.9802 0.9549 0.9521 0.9534 1.3787 0.9948 0.9637 0.9653 0.9943 2.7502 0.9803 0.9543 0.9521 0.9543 0 1 0 2 0 3 0 16 0 22 0 23 2 4 3 11 4 5 4 7 5 6 5 17 7 8 7 9 7 10 11 12 12 13 12 14 12 15 16 17 17 18 18 19 18 20 18 21 23 24 24 25 25 26 25 27 25 28 -1625.448413494599 51.561685025 -47.679097082 3.882587943 -0.616559337 0.592149422 -0.024409915 5.322634198 -5.134248428 0.188385770 SCF 3.887232201 9.880559033