Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:1.6931,.1894,-.2164;2.94,.7276,-.2825;1.1418,-.0131,-1.4752;1.6868,-1.0124,.5209;.7721,1.1585,.5402;.1375,1.7033,-.0536;.256,.7678,1.3142;-1.675,1.8021,-.9789;-2.8299,-2.0621,.9912;-2.7768,-.0365,-.336;-.6362,.0813,2.4147;-1.2578,-.4962,1.9273;-.2674,-2.6127,-.5885;-.2003,-2.2753,-1.486;-.0669,-.5011,2.9232;.527,-2.2561,-.1589;-2.186,-1.4093,.7075;-1.4921,-1.9023,.1834;-.8649,2.3667,-.9628;-.5024,2.3388,-1.8519;-2.9964,.7488,-.8712;-3.7406,1.1668,-.4342; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 622 RIJ-ON(X) (HFX calculated with O(N)) on functions 622 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 92 Dim 174 ENuc 683.8606007636 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 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 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 COSX micro iterations for RIJONX calc off 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 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.095e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.009 sec Total time needed 0.019 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:1.6931,.1894,-.2164;2.94,.7276,-.2825;1.1418,-.0131,-1.4752;1.6868,-1.0124,.5209;.7721,1.1585,.5402;.1375,1.7033,-.0536;.256,.7678,1.3142;-1.675,1.8021,-.9789;-2.8299,-2.0621,.9912;-2.7768,-.0365,-.336;-.6362,.0813,2.4147;-1.2578,-.4962,1.9273;-.2674,-2.6127,-.5885;-.2003,-2.2753,-1.486;-.0669,-.5011,2.9232;.527,-2.2561,-.1589;-2.186,-1.4093,.7075;-1.4921,-1.9023,.1834;-.8649,2.3667,-.9628;-.5024,2.3388,-1.8519;-2.9964,.7488,-.8712;-3.7406,1.1668,-.4342; -781.69181423 683.86060076 -1465.55241500 -2446.47053227 980.91811727 -1558.69767918 777.00586494 2.00603078 45.999975390859 45.999975390859 91.999950781719 -49.232031181917 -4.187222851784 -53.419254033701 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.7363 -681.3870 -680.9651 -531.4099 -531.2664 -531.1004 -531.0475 -530.8773 -530.7916 -192.0818 -35.4635 -34.2651 -33.9559 -31.6902 -31.4943 -31.0884 -30.9631 -30.7373 -30.4965 -17.5860 -17.5418 -17.4103 -17.0241 -16.8479 -16.7403 -16.7148 -15.7758 -14.9668 -14.8597 -14.1541 -13.6784 -13.2708 -13.0389 -12.8318 -12.4279 -12.2366 -12.2075 -11.8432 -11.6198 -11.2318 -11.1809 -11.1423 -10.8244 -10.7634 -10.6976 -10.5175 2.1140 3.3422 3.6105 3.7792 4.1749 6.0024 6.3381 6.7825 7.3908 7.6266 8.1470 8.2992 8.9265 9.0828 9.5900 10.2889 11.0678 13.5965 14.0740 15.3696 21.6867 22.3020 22.3267 22.7175 23.0448 23.6710 24.0099 24.5661 25.0306 25.1716 25.5756 25.9601 26.2876 26.5922 27.4864 27.7357 28.5904 29.1227 29.8182 30.1036 30.2038 30.4845 30.9263 31.2304 31.7843 31.8089 32.0161 32.7422 33.0164 33.3263 33.5816 33.7232 34.3485 34.5006 34.8739 35.4886 35.6708 35.9179 36.0138 36.8272 37.0095 37.5191 37.9314 38.1444 39.6150 40.9667 41.4761 45.4386 45.5396 45.7150 46.6200 46.9950 47.1494 47.4246 47.5280 47.6657 47.7416 47.8492 47.9495 48.0716 48.1103 48.2441 48.6094 48.7692 49.1510 49.3350 49.4288 50.3731 51.2202 51.3804 51.6555 52.3527 52.8448 53.3940 54.4022 54.8261 56.1232 59.1890 65.2007 66.8967 67.0420 67.8287 68.2249 68.6045 69.3140 70.3574 70.6343 72.8173 73.1805 73.3559 74.4654 75.7730 75.9215 79.4731 81.6232 88.4023 89.0006 89.8037 270.0679 687.1988 689.2838 691.7542 694.4898 694.8087 697.8485 890.1870 891.7806 899.7669 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 0.734859 -0.334919 -0.397976 -0.413335 -0.810722 0.516924 0.508421 0.466591 0.438160 0.456727 -0.856416 0.459626 -0.856686 0.446194 0.438734 0.476282 -0.887437 0.474956 -0.868012 0.442384 -0.862344 0.427991 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 4.2651 9.3349 9.3980 9.4133 8.8107 0.4831 0.4916 0.5334 0.5618 0.5433 8.8564 0.5404 8.8567 0.5538 0.5613 0.5237 8.8874 0.5250 8.8680 0.5576 8.8623 0.5720 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 0.7349 -0.3349 -0.3980 -0.4133 -0.8107 0.5169 0.5084 0.4666 0.4382 0.4567 -0.8564 0.4596 -0.8567 0.4462 0.4387 0.4763 -0.8874 0.4750 -0.8680 0.4424 -0.8623 0.4280 3.6142 1.0883 1.0052 0.9971 1.8252 0.7560 0.7669 0.8064 0.7903 0.8102 1.7012 0.8090 1.7110 0.7886 0.7908 0.7882 1.6844 0.7991 1.6944 0.7885 1.6718 0.7973 3.6142 1.0883 1.0052 0.9971 1.8252 0.7560 0.7669 0.8064 0.7903 0.8102 1.7012 0.8090 1.7110 0.7886 0.7908 0.7882 1.6844 0.7991 1.6944 0.7885 1.6718 0.7973 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0581 0.9468 0.8534 0.6865 0.5272 0.5589 0.2243 0.2019 0.6433 0.1606 0.7877 0.1225 0.6860 0.6729 0.7869 0.1323 0.7773 0.6892 0.1956 0.6014 0.7829 0.7977 0 1 0 2 0 3 0 4 4 5 4 6 5 18 6 10 7 18 7 20 8 16 9 16 9 20 10 11 10 14 11 16 12 13 12 15 12 17 16 17 18 19 20 21 -0.008468059 -781.621783722760 -20.17519 17.48879 -2.68640 -1.50274 0.58579 -0.91695 3.41656 -2.90819 0.50838 2.88375 7.32990 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:1.6909,.1908,-.2163;2.9377,.7281,-.2857;1.1357,-.0119,-1.4735;1.6862,-1.0114,.5204;.7728,1.1604,.5419;.1381,1.7043,-.0528;.256,.7694,1.3152;-1.6727,1.7997,-.9802;-2.8303,-2.0607,.9915;-2.7769,-.0359,-.3361;-.636,.08,2.4146;-1.2566,-.4979,1.9263;-.2676,-2.6132,-.588;-.198,-2.2773,-1.4866;-.0657,-.5025,2.9221;.5266,-2.2573,-.1569;-2.1862,-1.409,.706;-1.4916,-1.9048,.1853;-.8647,2.3673,-.9624;-.4995,2.3388,-1.8507;-2.996,.7495,-.8714;-3.7408,1.1677,-.4361; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 622 RIJ-ON(X) (HFX calculated with O(N)) on functions 622 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 92 Dim 174 ENuc 683.9840029827 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 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 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 COSX micro iterations for RIJONX calc off 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 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.094e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.009 sec Total time needed 0.019 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:1.6909,.1908,-.2163;2.9377,.7281,-.2857;1.1357,-.0119,-1.4735;1.6862,-1.0114,.5204;.7728,1.1604,.5419;.1381,1.7043,-.0528;.256,.7694,1.3152;-1.6727,1.7997,-.9802;-2.8303,-2.0607,.9915;-2.7769,-.0359,-.3361;-.636,.08,2.4146;-1.2566,-.4979,1.9263;-.2676,-2.6132,-.588;-.198,-2.2773,-1.4866;-.0657,-.5025,2.9221;.5266,-2.2573,-.1569;-2.1862,-1.409,.706;-1.4916,-1.9048,.1853;-.8647,2.3673,-.9624;-.4995,2.3388,-1.8507;-2.996,.7495,-.8714;-3.7408,1.1677,-.4361; -781.69186954 683.98400298 -1465.67587252 -2446.71962886 981.04375634 -1558.69713880 777.00526927 2.00603162 45.999975716295 45.999975716295 91.999951432591 -49.231880067902 -4.187243776450 -53.419123844352 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 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.7358 -681.3878 -680.9668 -531.4094 -531.2697 -531.1009 -531.0506 -530.8712 -530.7914 -192.0801 -35.4654 -34.2652 -33.9588 -31.6919 -31.4936 -31.0853 -30.9597 -30.7350 -30.4933 -17.5869 -17.5433 -17.4069 -17.0222 -16.8472 -16.7334 -16.7113 -15.7778 -14.9691 -14.8595 -14.1547 -13.6768 -13.2704 -13.0410 -12.8315 -12.4293 -12.2366 -12.2059 -11.8429 -11.6209 -11.2320 -11.1811 -11.1440 -10.8240 -10.7632 -10.6931 -10.5172 2.1154 3.3441 3.6099 3.7766 4.1761 5.9991 6.3376 6.7827 7.3919 7.6283 8.1486 8.3004 8.9293 9.0819 9.5901 10.2858 11.0750 13.5917 14.0734 15.3716 21.6891 22.3098 22.3236 22.7198 23.0447 23.6696 24.0108 24.5654 25.0284 25.1731 25.5749 25.9564 26.2896 26.5905 27.4809 27.7373 28.5937 29.1276 29.8167 30.1043 30.2020 30.4819 30.9265 31.2352 31.7808 31.8082 32.0166 32.7384 33.0197 33.3213 33.5840 33.7234 34.3552 34.4976 34.8808 35.4886 35.6731 35.9191 36.0165 36.8301 37.0152 37.5128 37.9323 38.1434 39.6126 40.9649 41.4614 45.4443 45.5448 45.7159 46.6184 46.9961 47.1508 47.4275 47.5314 47.6683 47.7431 47.8527 47.9508 48.0751 48.1128 48.2455 48.6098 48.7724 49.1564 49.3302 49.4256 50.3745 51.2178 51.3772 51.6525 52.3527 52.8434 53.3917 54.4037 54.8404 56.1298 59.2095 65.2083 66.8704 67.0472 67.8343 68.2339 68.6114 69.3268 70.3578 70.6429 72.8189 73.1825 73.3432 74.4541 75.7798 75.9128 79.4560 81.6401 88.3966 89.0078 89.8103 270.0777 687.1945 689.2880 691.7512 694.4983 694.8141 697.8494 890.1912 891.7813 899.7689 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 0.734248 -0.334773 -0.398128 -0.413298 -0.810251 0.516907 0.508437 0.466643 0.438063 0.456882 -0.856379 0.459534 -0.856733 0.446360 0.438667 0.476180 -0.887412 0.475089 -0.867931 0.442313 -0.862441 0.428023 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 4.2658 9.3348 9.3981 9.4133 8.8103 0.4831 0.4916 0.5334 0.5619 0.5431 8.8564 0.5405 8.8567 0.5536 0.5613 0.5238 8.8874 0.5249 8.8679 0.5577 8.8624 0.5720 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 0.7342 -0.3348 -0.3981 -0.4133 -0.8103 0.5169 0.5084 0.4666 0.4381 0.4569 -0.8564 0.4595 -0.8567 0.4464 0.4387 0.4762 -0.8874 0.4751 -0.8679 0.4423 -0.8624 0.4280 3.6150 1.0884 1.0049 0.9972 1.8259 0.7560 0.7669 0.8063 0.7903 0.8100 1.7012 0.8091 1.7109 0.7885 0.7909 0.7883 1.6844 0.7989 1.6946 0.7886 1.6717 0.7973 3.6150 1.0884 1.0049 0.9972 1.8259 0.7560 0.7669 0.8063 0.7903 0.8100 1.7012 0.8091 1.7109 0.7885 0.7909 0.7883 1.6844 0.7989 1.6946 0.7886 1.6717 0.7973 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 1.0583 0.9465 0.8536 0.6872 0.5271 0.5590 0.2245 0.2018 0.6432 0.1606 0.7878 0.1225 0.6859 0.6728 0.7870 0.1325 0.7772 0.6894 0.1955 0.6012 0.7829 0.7977 0 1 0 2 0 3 0 4 4 5 4 6 5 18 6 10 7 18 7 20 8 16 9 16 9 20 10 11 10 14 11 16 12 13 12 15 12 17 16 17 18 19 20 21 -0.008470100 -781.621788242941 -20.14846 17.47060 -2.67786 -1.51571 0.59273 -0.92298 3.42081 -2.91066 0.51015 2.87804 7.31539 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:1.6909,.1908,-.2163;2.9377,.7281,-.2857;1.1357,-.0119,-1.4735;1.6862,-1.0114,.5204;.7728,1.1604,.5419;.1381,1.7043,-.0528;.256,.7694,1.3152;-1.6727,1.7997,-.9802;-2.8303,-2.0607,.9915;-2.7769,-.0359,-.3361;-.636,.08,2.4146;-1.2566,-.4979,1.9263;-.2676,-2.6132,-.588;-.198,-2.2773,-1.4866;-.0657,-.5025,2.9221;.5266,-2.2573,-.1569;-2.1862,-1.409,.706;-1.4916,-1.9048,.1853;-.8647,2.3673,-.9624;-.4995,2.3388,-1.8507;-2.996,.7495,-.8714;-3.7408,1.1677,-.4361; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 622 RIJ-ON(X) (HFX calculated with O(N)) on functions 622 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 92 Dim 174 ENuc 683.9840029827 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 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 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 COSX micro iterations for RIJONX calc off 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 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.094e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.009 sec Total time needed 0.019 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:1.6909,.1908,-.2163;2.9377,.7281,-.2857;1.1357,-.0119,-1.4735;1.6862,-1.0114,.5204;.7728,1.1604,.5419;.1381,1.7043,-.0528;.256,.7694,1.3152;-1.6727,1.7997,-.9802;-2.8303,-2.0607,.9915;-2.7769,-.0359,-.3361;-.636,.08,2.4146;-1.2566,-.4979,1.9263;-.2676,-2.6132,-.588;-.198,-2.2773,-1.4866;-.0657,-.5025,2.9221;.5266,-2.2573,-.1569;-2.1862,-1.409,.706;-1.4916,-1.9048,.1853;-.8647,2.3673,-.9624;-.4995,2.3388,-1.8507;-2.996,.7495,-.8714;-3.7408,1.1677,-.4361; -781.69185893 683.98400298 -1465.67586191 -2446.71907783 981.04321592 -1558.69648577 777.00462684 2.00603244 45.999975716152 45.999975716152 91.999951432304 -49.231860911873 -4.187243106011 -53.419104017884 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 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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-11.6209 -11.2318 -11.1810 -11.1440 -10.8233 -10.7629 -10.6931 -10.5165 2.1155 3.3442 3.6099 3.7769 4.1762 5.9993 6.3377 6.7828 7.3921 7.6283 8.1486 8.3006 8.9295 9.0821 9.5901 10.2858 11.0746 13.5914 14.0732 15.3713 21.6893 22.3100 22.3239 22.7198 23.0448 23.6697 24.0111 24.5656 25.0285 25.1732 25.5750 25.9569 26.2899 26.5906 27.4810 27.7375 28.5940 29.1280 29.8168 30.1043 30.2023 30.4821 30.9268 31.2355 31.7811 31.8085 32.0168 32.7388 33.0197 33.3213 33.5841 33.7234 34.3554 34.4977 34.8809 35.4886 35.6731 35.9192 36.0165 36.8300 37.0152 37.5128 37.9323 38.1433 39.6126 40.9650 41.4615 45.4442 45.5446 45.7158 46.6188 46.9965 47.1512 47.4279 47.5318 47.6685 47.7435 47.8530 47.9512 48.0754 48.1132 48.2460 48.6102 48.7727 49.1562 49.3303 49.4258 50.3744 51.2178 51.3775 51.6525 52.3530 52.8437 53.3918 54.4037 54.8406 56.1298 59.2091 65.2081 66.8709 67.0473 67.8344 68.2338 68.6120 69.3271 70.3575 70.6426 72.8191 73.1827 73.3436 74.4545 75.7803 75.9131 79.4559 81.6398 88.3963 89.0075 89.8101 270.0771 687.1956 689.2889 691.7522 694.4998 694.8153 697.8492 890.1909 891.7812 899.7687 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 0.734235 -0.334764 -0.398128 -0.413296 -0.810264 0.516905 0.508442 0.466631 0.438053 0.456885 -0.856368 0.459528 -0.856707 0.446350 0.438661 0.476168 -0.887391 0.475079 -0.867887 0.442295 -0.862452 0.428026 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 4.2658 9.3348 9.3981 9.4133 8.8103 0.4831 0.4916 0.5334 0.5619 0.5431 8.8564 0.5405 8.8567 0.5537 0.5613 0.5238 8.8874 0.5249 8.8679 0.5577 8.8625 0.5720 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 0.7342 -0.3348 -0.3981 -0.4133 -0.8103 0.5169 0.5084 0.4666 0.4381 0.4569 -0.8564 0.4595 -0.8567 0.4463 0.4387 0.4762 -0.8874 0.4751 -0.8679 0.4423 -0.8625 0.4280 3.6151 1.0884 1.0049 0.9972 1.8259 0.7560 0.7669 0.8063 0.7904 0.8100 1.7012 0.8091 1.7109 0.7885 0.7909 0.7883 1.6844 0.7989 1.6947 0.7886 1.6717 0.7973 3.6151 1.0884 1.0049 0.9972 1.8259 0.7560 0.7669 0.8063 0.7904 0.8100 1.7012 0.8091 1.7109 0.7885 0.7909 0.7883 1.6844 0.7989 1.6947 0.7886 1.6717 0.7973 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0583 0.9465 0.8536 0.6872 0.5271 0.5590 0.2246 0.2018 0.6432 0.1606 0.7878 0.1225 0.6859 0.6728 0.7870 0.1325 0.7772 0.6894 0.1955 0.6012 0.7829 0.7977 0 1 0 2 0 3 0 4 4 5 4 6 5 18 6 10 7 18 7 20 8 16 9 16 9 20 10 11 10 14 11 16 12 13 12 15 12 17 16 17 18 19 20 21 -0.008470100 -781.621777632875 -20.14846 17.47054 -2.67792 -1.51571 0.59280 -0.92291 3.42081 -2.91066 0.51015 2.87807 7.31547