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:.7901,.3824,.1602;1.2703,-.6521,.9623;-.0268,1.2277,.9358;1.8014,1.0922,-.4337;-.0418,-.2592,-.9269;-.6881,-1.0224,-.6128;-.4792,.3785,-1.5839;-1.794,-.1593,2.4168;.9429,-4.0665,1.1415;-.2076,3.0907,-.1268;-1.1036,1.4881,-2.4692;-2.0617,1.5135,-2.4965;-1.4595,-2.1055,-.0639;-1.6424,-1.8376,.8598;-.8128,2.3258,-2.0417;-.8012,-2.8262,.0086;.8192,-3.6206,.3021;1.3716,-2.8334,.3457;-1.4791,-1.0623,2.5077;-.5228,-.9633,2.5471;-.153,3.5322,-.982;.7888,3.5351,-1.1754; 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 678.3364824674 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 2.041e-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 0.010 sec Total time needed 0.020 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:.7901,.3824,.1602;1.2703,-.6521,.9623;-.0268,1.2277,.9358;1.8014,1.0922,-.4337;-.0418,-.2592,-.9269;-.6881,-1.0224,-.6128;-.4792,.3785,-1.5839;-1.794,-.1593,2.4168;.9429,-4.0665,1.1415;-.2076,3.0907,-.1268;-1.1036,1.4881,-2.4692;-2.0617,1.5135,-2.4965;-1.4595,-2.1055,-.0639;-1.6424,-1.8376,.8598;-.8128,2.3258,-2.0417;-.8012,-2.8262,.0086;.8192,-3.6206,.3021;1.3716,-2.8334,.3457;-1.4791,-1.0623,2.5077;-.5228,-.9633,2.5471;-.153,3.5322,-.982;.7888,3.5351,-1.1754; -781.68448656 678.33648247 -1460.02096903 -2435.28178175 975.26081272 -1558.68710792 777.00262135 2.00602555 45.999903597078 45.999903597078 91.999807194155 -49.226293460105 -4.182221855699 -53.408515315804 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 -681.8547 -681.8227 -681.4792 -531.3165 -531.0193 -530.9895 -530.9470 -530.9177 -530.6772 -192.3546 -35.7484 -34.5034 -34.3659 -31.6834 -31.1707 -31.0556 -30.9843 -30.6995 -30.3906 -17.8421 -17.7037 -16.8718 -16.8267 -16.7146 -16.6769 -16.4614 -16.0390 -15.3638 -15.1117 -13.7083 -13.5119 -13.1553 -13.0019 -12.8312 -12.6821 -12.6102 -12.4652 -12.0881 -11.8911 -11.6040 -11.3947 -10.8141 -10.7694 -10.6859 -10.5711 -10.3836 2.4498 2.9437 3.4250 3.9677 5.0606 5.4955 5.6526 5.7598 6.9449 7.4845 8.0731 8.3229 8.3812 8.7918 9.9749 10.4181 11.2491 13.1190 14.3845 15.0197 21.2237 22.1988 22.4788 22.6556 23.4713 23.5543 24.2626 24.8004 25.0222 25.3871 25.9461 26.1987 26.2707 26.6357 27.0411 27.3613 28.0157 28.8386 29.3414 29.5206 29.9131 30.1935 30.3868 30.7492 31.0114 31.6299 31.9041 32.2823 32.7053 33.1081 33.6767 33.9887 34.1141 34.5741 34.7467 35.3921 35.5751 35.7931 36.4428 36.6787 37.4238 37.9633 38.4696 39.2066 40.0929 40.4915 41.8530 44.9754 45.7260 46.0481 46.5231 47.1263 47.3005 47.5517 47.7384 47.7983 47.8941 47.9413 48.0117 48.0883 48.2663 48.4054 48.4338 48.6072 48.6946 48.7664 49.0378 49.1349 49.4214 51.6445 52.1203 52.3507 52.8815 53.2097 53.6302 57.2196 57.4244 59.8887 64.6924 64.8645 65.1140 67.0857 67.8367 68.1774 68.4694 69.3497 69.7782 72.2378 72.3096 72.4190 73.8370 73.9526 76.0990 79.6099 82.8524 88.2744 88.8593 89.2993 270.0657 687.0331 688.0002 689.0756 692.5989 694.4346 698.2474 890.4940 892.2223 899.9827 -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 0.721705 -0.399641 -0.413739 -0.360420 -0.810853 0.508624 0.513664 0.438584 0.429541 0.456555 -0.861729 0.432854 -0.888643 0.454924 0.464226 0.461648 -0.831317 0.450220 -0.825570 0.448372 -0.834092 0.445086 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 4.2783 9.3996 9.4137 9.3604 8.8109 0.4914 0.4863 0.5614 0.5705 0.5434 8.8617 0.5671 8.8886 0.5451 0.5358 0.5384 8.8313 0.5498 8.8256 0.5516 8.8341 0.5549 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 0.7217 -0.3996 -0.4137 -0.3604 -0.8109 0.5086 0.5137 0.4386 0.4295 0.4566 -0.8617 0.4329 -0.8886 0.4549 0.4642 0.4616 -0.8313 0.4502 -0.8256 0.4484 -0.8341 0.4451 3.6400 1.0060 0.9905 1.0546 1.8182 0.7616 0.7610 0.7933 0.7964 0.7936 1.6911 0.7943 1.6929 0.8153 0.8072 0.8073 1.6968 0.7944 1.7168 0.7932 1.7201 0.7872 3.6400 1.0060 0.9905 1.0546 1.8182 0.7616 0.7610 0.7933 0.7964 0.7936 1.6911 0.7943 1.6929 0.8153 0.8072 0.8073 1.6968 0.7944 1.7168 0.7932 1.7201 0.7872 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 0.9033 0.8872 1.0106 0.7316 0.4869 0.5431 0.2700 0.2107 0.7849 0.7969 0.7406 0.7924 0.6511 0.6810 0.6812 0.1322 0.1550 0.1258 0.7543 0.7626 0.7804 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 18 14 20 15 16 16 17 18 19 20 21 -0.008355831 -781.618039086578 -9.26607 8.63427 -0.63180 -4.57405 4.61503 0.04099 -2.29583 2.92492 0.62909 0.89252 2.26861 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:.7906,.3829,.161;1.2708,-.651,.9635;-.0265,1.2285,.9363;1.8015,1.0927,-.4335;-.041,-.2591,-.9258;-.6878,-1.0218,-.6118;-.4797,.3785,-1.5824;-1.7913,-.1587,2.4164;.941,-4.0658,1.1419;-.2093,3.0897,-.1288;-1.1026,1.4876,-2.4687;-2.0612,1.5107,-2.5003;-1.4598,-2.1054,-.0648;-1.6434,-1.8369,.8586;-.8155,2.3259,-2.0386;-.8026,-2.8272,.0087;.8188,-3.6207,.3014;1.3721,-2.8341,.3444;-1.4785,-1.0623,2.5085;-.5219,-.9654,2.5463;-.1524,3.534,-.9826;.7897,3.5356,-1.1748; 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 678.2787211462 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 2.040e-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 0.023 sec Total time needed 0.033 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:.7906,.3829,.161;1.2708,-.651,.9635;-.0265,1.2285,.9363;1.8015,1.0927,-.4335;-.041,-.2591,-.9258;-.6878,-1.0218,-.6118;-.4797,.3785,-1.5824;-1.7913,-.1587,2.4164;.941,-4.0658,1.1419;-.2093,3.0897,-.1288;-1.1026,1.4876,-2.4687;-2.0612,1.5107,-2.5003;-1.4598,-2.1054,-.0648;-1.6434,-1.8369,.8586;-.8155,2.3259,-2.0386;-.8026,-2.8272,.0087;.8188,-3.6207,.3014;1.3721,-2.8341,.3444;-1.4785,-1.0623,2.5085;-.5219,-.9654,2.5463;-.1524,3.534,-.9826;.7897,3.5356,-1.1748; -781.68446237 678.27872115 -1459.96318352 -2435.16246341 975.19927989 -1558.68238864 776.99792626 2.00603159 45.999904495273 45.999904495273 91.999808990547 -49.225702184277 -4.182160369388 -53.407862553665 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 -681.8579 -681.8230 -681.4793 -531.3166 -531.0185 -530.9882 -530.9499 -530.9195 -530.6823 -192.3557 -35.7500 -34.5057 -34.3663 -31.6845 -31.1683 -31.0540 -30.9841 -30.6964 -30.3926 -17.8410 -17.7054 -16.8712 -16.8230 -16.7138 -16.6739 -16.4645 -16.0414 -15.3648 -15.1131 -13.7079 -13.5104 -13.1557 -13.0032 -12.8315 -12.6818 -12.6122 -12.4669 -12.0889 -11.8928 -11.6053 -11.3958 -10.8130 -10.7692 -10.6880 -10.5737 -10.3859 2.4457 2.9394 3.4236 3.9630 5.0585 5.4917 5.6503 5.7557 6.9425 7.4797 8.0677 8.3123 8.3788 8.7924 9.9730 10.4184 11.2487 13.1181 14.3864 15.0186 21.2294 22.1973 22.4816 22.6542 23.4713 23.5538 24.2587 24.7892 25.0244 25.3864 25.9428 26.1961 26.2697 26.6359 27.0365 27.3615 28.0133 28.8355 29.3340 29.5148 29.9022 30.1914 30.3789 30.7451 31.0115 31.6246 31.8976 32.2821 32.7059 33.1035 33.6691 33.9843 34.1087 34.5675 34.7431 35.3868 35.5712 35.7971 36.4437 36.6821 37.4253 37.9683 38.4765 39.2053 40.0955 40.4925 41.8475 44.9756 45.7271 46.0414 46.5205 47.1279 47.3038 47.5521 47.7421 47.8006 47.8929 47.9418 48.0062 48.0881 48.2671 48.4030 48.4359 48.6140 48.6947 48.7641 49.0379 49.1280 49.4206 51.6445 52.1144 52.3498 52.8779 53.2042 53.6320 57.2135 57.4211 59.8902 64.6845 64.8630 65.1068 67.0851 67.8430 68.1658 68.4708 69.3371 69.7748 72.2388 72.2944 72.4006 73.8185 73.9217 76.0971 79.6141 82.8555 88.2715 88.8582 89.3032 270.0653 687.0278 688.0021 689.0697 692.6014 694.4299 698.2505 890.4930 892.2229 899.9836 -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 0.721619 -0.399451 -0.413894 -0.360371 -0.810676 0.508546 0.513535 0.438574 0.429501 0.456456 -0.861573 0.432788 -0.888490 0.454783 0.464090 0.461646 -0.831173 0.450224 -0.825608 0.448292 -0.833979 0.445162 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 4.2784 9.3995 9.4139 9.3604 8.8107 0.4915 0.4865 0.5614 0.5705 0.5435 8.8616 0.5672 8.8885 0.5452 0.5359 0.5384 8.8312 0.5498 8.8256 0.5517 8.8340 0.5548 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 0.7216 -0.3995 -0.4139 -0.3604 -0.8107 0.5085 0.5135 0.4386 0.4295 0.4565 -0.8616 0.4328 -0.8885 0.4548 0.4641 0.4616 -0.8312 0.4502 -0.8256 0.4483 -0.8340 0.4452 3.6401 1.0062 0.9904 1.0546 1.8184 0.7617 0.7611 0.7934 0.7965 0.7937 1.6912 0.7944 1.6931 0.8154 0.8073 0.8073 1.6969 0.7943 1.7167 0.7933 1.7203 0.7871 3.6401 1.0062 0.9904 1.0546 1.8184 0.7617 0.7611 0.7934 0.7965 0.7937 1.6912 0.7944 1.6931 0.8154 0.8073 0.8073 1.6969 0.7943 1.7167 0.7933 1.7203 0.7871 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 0.9037 0.8868 1.0107 0.7317 0.4870 0.5430 0.2700 0.2110 0.7849 0.7969 0.7406 0.7925 0.6509 0.6813 0.6812 0.1321 0.1552 0.1258 0.7544 0.7626 0.7804 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 18 14 20 15 16 16 17 18 19 20 21 -0.008355496 -781.618031361510 -9.27266 8.63721 -0.63546 -4.58409 4.61802 0.03393 -2.30307 2.92818 0.62511 0.89203 2.26735 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:.791,.3836,.162;1.271,-.6495,.9654;-.027,1.2296,.9363;1.8017,1.0936,-.4326;-.0399,-.2592,-.9249;-.6868,-1.0219,-.6116;-.4789,.3781,-1.5817;-1.7879,-.1576,2.4167;.9394,-4.065,1.1425;-.2098,3.0896,-.1281;-1.1023,1.4862,-2.4678;-2.061,1.51,-2.5019;-1.4608,-2.1048,-.0655;-1.6443,-1.8373,.8582;-.8146,2.3257,-2.0402;-.8037,-2.8268,.0071;.8174,-3.6212,.3012;1.3719,-2.8353,.3426;-1.4776,-1.0621,2.5084;-.5207,-.9676,2.5463;-.1541,3.5333,-.9825;.788,3.5363,-1.1751; 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 678.2894536713 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 2.039e-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 0.008 sec Total time needed 0.018 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:.791,.3836,.162;1.271,-.6495,.9654;-.027,1.2296,.9363;1.8017,1.0936,-.4326;-.0399,-.2592,-.9249;-.6868,-1.0219,-.6116;-.4789,.3781,-1.5817;-1.7879,-.1576,2.4167;.9394,-4.065,1.1425;-.2098,3.0896,-.1281;-1.1023,1.4862,-2.4678;-2.061,1.51,-2.5019;-1.4608,-2.1048,-.0655;-1.6443,-1.8373,.8582;-.8146,2.3257,-2.0402;-.8037,-2.8268,.0071;.8174,-3.6212,.3012;1.3719,-2.8353,.3426;-1.4776,-1.0621,2.5084;-.5207,-.9676,2.5463;-.1541,3.5333,-.9825;.788,3.5363,-1.1751; -781.68445678 678.28945367 -1459.97391045 -2435.18938960 975.21547915 -1558.68208516 776.99762839 2.00603197 45.999904563213 45.999904563213 91.999809126425 -49.225656601065 -4.182154985197 -53.407811586262 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 -681.8570 -681.8196 -681.4779 -531.3149 -531.0148 -530.9886 -530.9529 -530.9202 -530.6827 -192.3537 -35.7481 -34.5042 -34.3641 -31.6829 -31.1666 -31.0517 -30.9842 -30.6942 -30.3922 -17.8384 -17.7050 -16.8718 -16.8228 -16.7100 -16.6724 -16.4648 -16.0405 -15.3628 -15.1116 -13.7080 -13.5096 -13.1540 -13.0032 -12.8297 -12.6807 -12.6106 -12.4650 -12.0862 -11.8920 -11.6036 -11.3940 -10.8121 -10.7682 -10.6888 -10.5712 -10.3853 2.4453 2.9393 3.4251 3.9630 5.0586 5.4904 5.6529 5.7544 6.9440 7.4794 8.0655 8.3088 8.3797 8.7948 9.9734 10.4196 11.2518 13.1182 14.3907 15.0193 21.2332 22.1997 22.4801 22.6544 23.4702 23.5527 24.2612 24.7858 25.0231 25.3863 25.9439 26.1946 26.2698 26.6365 27.0356 27.3625 28.0154 28.8331 29.3348 29.5144 29.9005 30.1923 30.3801 30.7438 31.0114 31.6240 31.8965 32.2854 32.7087 33.1016 33.6690 33.9848 34.1060 34.5691 34.7443 35.3914 35.5693 35.8048 36.4403 36.6816 37.4271 37.9722 38.4810 39.1982 40.0950 40.4949 41.8495 44.9787 45.7298 46.0400 46.5208 47.1283 47.3063 47.5527 47.7425 47.8035 47.8927 47.9439 48.0075 48.0898 48.2673 48.4069 48.4370 48.6150 48.6961 48.7649 49.0379 49.1221 49.4223 51.6463 52.1126 52.3490 52.8780 53.2008 53.6346 57.2130 57.4244 59.8938 64.6798 64.8651 65.1078 67.0871 67.8433 68.1630 68.4616 69.3348 69.7749 72.2402 72.2941 72.3980 73.8127 73.9100 76.1052 79.6279 82.8600 88.2714 88.8593 89.3081 270.0675 687.0269 688.0031 689.0630 692.5893 694.4243 698.2536 890.4943 892.2257 899.9863 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 0.721622 -0.399318 -0.414028 -0.360395 -0.810707 0.508485 0.513682 0.438622 0.429543 0.456570 -0.861832 0.432914 -0.888401 0.454804 0.464226 0.461631 -0.831113 0.450191 -0.825707 0.448198 -0.834091 0.445102 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 4.2784 9.3993 9.4140 9.3604 8.8107 0.4915 0.4863 0.5614 0.5705 0.5434 8.8618 0.5671 8.8884 0.5452 0.5358 0.5384 8.8311 0.5498 8.8257 0.5518 8.8341 0.5549 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 0.7216 -0.3993 -0.4140 -0.3604 -0.8107 0.5085 0.5137 0.4386 0.4295 0.4566 -0.8618 0.4329 -0.8884 0.4548 0.4642 0.4616 -0.8311 0.4502 -0.8257 0.4482 -0.8341 0.4451 3.6400 1.0064 0.9902 1.0546 1.8183 0.7618 0.7609 0.7934 0.7965 0.7937 1.6909 0.7943 1.6932 0.8153 0.8071 0.8073 1.6969 0.7943 1.7165 0.7934 1.7202 0.7872 3.6400 1.0064 0.9902 1.0546 1.8183 0.7618 0.7609 0.7934 0.7965 0.7937 1.6909 0.7943 1.6932 0.8153 0.8071 0.8073 1.6969 0.7943 1.7165 0.7934 1.7202 0.7872 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 0.9040 0.8865 1.0107 0.7318 0.4872 0.5428 0.2699 0.2109 0.7848 0.7969 0.7404 0.7923 0.6507 0.6814 0.6813 0.1319 0.1552 0.1256 0.7546 0.7626 0.7804 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 18 14 20 15 16 16 17 18 19 20 21 -0.008355608 -781.618036417115 -9.27071 8.63898 -0.63173 -4.59205 4.62500 0.03295 -2.31411 2.93329 0.61919 0.88519 2.24997 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:.7915,.3846,.1631;1.2713,-.6476,.9675;-.0271,1.2311,.9366;1.8024,1.0946,-.4312;-.0386,-.2588,-.9239;-.6864,-1.0209,-.611;-.4775,.3784,-1.5812;-1.7834,-.1567,2.4165;.937,-4.0642,1.1429;-.2111,3.0894,-.1282;-1.1013,1.4847,-2.4676;-2.0595,1.5079,-2.5039;-1.4619,-2.104,-.0665;-1.646,-1.8369,.8571;-.8147,2.3244,-2.0399;-.8051,-2.8261,.0061;.8154,-3.622,.3009;1.3709,-2.8367,.3408;-1.4758,-1.0622,2.5083;-.5187,-.9704,2.5462;-.1563,3.5324,-.9828;.7857,3.5369,-1.1753; 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 678.2981506793 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 2.039e-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:.7915,.3846,.1631;1.2713,-.6476,.9675;-.0271,1.2311,.9366;1.8024,1.0946,-.4312;-.0386,-.2588,-.9239;-.6864,-1.0209,-.611;-.4775,.3784,-1.5812;-1.7834,-.1567,2.4165;.937,-4.0642,1.1429;-.2111,3.0894,-.1282;-1.1013,1.4847,-2.4676;-2.0595,1.5079,-2.5039;-1.4619,-2.104,-.0665;-1.646,-1.8369,.8571;-.8147,2.3244,-2.0399;-.8051,-2.8261,.0061;.8154,-3.622,.3009;1.3709,-2.8367,.3408;-1.4758,-1.0622,2.5083;-.5187,-.9704,2.5462;-.1563,3.5324,-.9828;.7857,3.5369,-1.1753; -781.68447403 678.29815068 -1459.98262470 -2435.20542644 975.22280174 -1558.68496542 777.00049139 2.00602829 45.999904467417 45.999904467417 91.999808934833 -49.225888250484 -4.182169895485 -53.408058145969 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 -681.8566 -681.8187 -681.4774 -531.3161 -531.0126 -530.9901 -530.9564 -530.9229 -530.6841 -192.3534 -35.7476 -34.5038 -34.3631 -31.6849 -31.1692 -31.0522 -30.9868 -30.6977 -30.3948 -17.8383 -17.7060 -16.8748 -16.8286 -16.7071 -16.6740 -16.4669 -16.0414 -15.3623 -15.1110 -13.7096 -13.5105 -13.1543 -13.0048 -12.8300 -12.6812 -12.6103 -12.4661 -12.0860 -11.8923 -11.6030 -11.3952 -10.8132 -10.7687 -10.6910 -10.5734 -10.3863 2.4441 2.9400 3.4270 3.9646 5.0584 5.4883 5.6549 5.7524 6.9450 7.4803 8.0697 8.3051 8.3791 8.7959 9.9711 10.4201 11.2519 13.1176 14.3917 15.0189 21.2355 22.1990 22.4785 22.6538 23.4690 23.5517 24.2609 24.7865 25.0228 25.3883 25.9456 26.1954 26.2704 26.6385 27.0334 27.3648 28.0179 28.8297 29.3341 29.5146 29.8980 30.1924 30.3805 30.7408 31.0126 31.6230 31.8928 32.2888 32.7101 33.0981 33.6715 33.9812 34.1009 34.5689 34.7456 35.3921 35.5689 35.8116 36.4384 36.6809 37.4289 37.9760 38.4881 39.1948 40.0944 40.4967 41.8482 44.9763 45.7334 46.0404 46.5191 47.1256 47.3061 47.5513 47.7397 47.8022 47.8905 47.9444 48.0054 48.0895 48.2654 48.4076 48.4368 48.6151 48.6941 48.7652 49.0341 49.1127 49.4217 51.6469 52.1116 52.3462 52.8761 53.1966 53.6337 57.2119 57.4264 59.8956 64.6768 64.8675 65.1127 67.0864 67.8511 68.1591 68.4724 69.3323 69.7731 72.2415 72.2973 72.3999 73.8087 73.9251 76.1095 79.6315 82.8605 88.2702 88.8611 89.3083 270.0660 687.0256 688.0048 689.0575 692.5908 694.4244 698.2553 890.4941 892.2274 899.9868 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 0.721608 -0.399226 -0.414119 -0.360402 -0.810713 0.508395 0.513776 0.438671 0.429593 0.456642 -0.862065 0.433026 -0.888300 0.454786 0.464358 0.461607 -0.831021 0.450142 -0.825804 0.448091 -0.834145 0.445100 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 4.2784 9.3992 9.4141 9.3604 8.8107 0.4916 0.4862 0.5613 0.5704 0.5434 8.8621 0.5670 8.8883 0.5452 0.5356 0.5384 8.8310 0.5499 8.8258 0.5519 8.8341 0.5549 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 0.7216 -0.3992 -0.4141 -0.3604 -0.8107 0.5084 0.5138 0.4387 0.4296 0.4566 -0.8621 0.4330 -0.8883 0.4548 0.4644 0.4616 -0.8310 0.4501 -0.8258 0.4481 -0.8341 0.4451 3.6401 1.0065 0.9901 1.0545 1.8184 0.7619 0.7608 0.7934 0.7964 0.7937 1.6907 0.7942 1.6933 0.8153 0.8070 0.8073 1.6970 0.7942 1.7164 0.7935 1.7202 0.7872 3.6401 1.0065 0.9901 1.0545 1.8184 0.7619 0.7608 0.7934 0.7964 0.7937 1.6907 0.7942 1.6933 0.8153 0.8070 0.8073 1.6970 0.7942 1.7164 0.7935 1.7202 0.7872 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 0.9043 0.8862 1.0107 0.7318 0.4873 0.5426 0.2699 0.2110 0.7847 0.7969 0.7403 0.7922 0.6505 0.6816 0.6814 0.1317 0.1553 0.1255 0.7549 0.7627 0.7804 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 18 14 20 15 16 16 17 18 19 20 21 -0.008356455 -781.618071106286 -9.27229 8.64239 -0.62990 -4.60243 4.63461 0.03218 -2.32571 2.94082 0.61510 0.88100 2.23931 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:.7918,.3848,.1637;1.272,-.6478,.9674;-.0269,1.2306,.9376;1.8025,1.0953,-.4304;-.0382,-.2584,-.9237;-.6859,-1.0206,-.6112;-.477,.3788,-1.581;-1.7828,-.1575,2.4166;.9361,-4.065,1.1419;-.2128,3.0895,-.1287;-1.1005,1.4843,-2.4683;-2.0586,1.5069,-2.5035;-1.4625,-2.1034,-.0666;-1.6458,-1.8364,.8571;-.8141,2.3238,-2.0403;-.8063,-2.8259,.0056;.8144,-3.6215,.3007;1.3696,-2.8362,.342;-1.4743,-1.0627,2.5086;-.5173,-.9699,2.5458;-.1573,3.5326,-.9832;.7847,3.5366,-1.1753; 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 678.3043350518 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 2.039e-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 0.015 sec Total time needed 0.026 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:.7918,.3848,.1637;1.272,-.6478,.9674;-.0269,1.2306,.9376;1.8025,1.0953,-.4304;-.0382,-.2584,-.9237;-.6859,-1.0206,-.6112;-.477,.3788,-1.581;-1.7828,-.1575,2.4166;.9361,-4.065,1.1419;-.2128,3.0895,-.1287;-1.1005,1.4843,-2.4683;-2.0586,1.5069,-2.5035;-1.4625,-2.1034,-.0666;-1.6458,-1.8364,.8571;-.8141,2.3238,-2.0403;-.8063,-2.8259,.0056;.8144,-3.6215,.3007;1.3696,-2.8362,.342;-1.4743,-1.0627,2.5086;-.5173,-.9699,2.5458;-.1573,3.5326,-.9832;.7847,3.5366,-1.1753; -781.68443967 678.30433505 -1459.98877472 -2435.21269828 975.22392355 -1558.68486136 777.00042169 2.00602833 45.999904466083 45.999904466083 91.999808932166 -49.226025660725 -4.182177494332 -53.408203155057 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 -681.8586 -681.8209 -681.4790 -531.3191 -531.0123 -530.9908 -530.9542 -530.9206 -530.6831 -192.3554 -35.7491 -34.5053 -34.3649 -31.6870 -31.1709 -31.0533 -30.9865 -30.6997 -30.3953 -17.8402 -17.7078 -16.8746 -16.8309 -16.7067 -16.6763 -16.4664 -16.0430 -15.3640 -15.1124 -13.7100 -13.5113 -13.1558 -13.0057 -12.8309 -12.6827 -12.6107 -12.4675 -12.0880 -11.8937 -11.6046 -11.3971 -10.8146 -10.7689 -10.6904 -10.5749 -10.3861 2.4442 2.9391 3.4279 3.9645 5.0586 5.4897 5.6517 5.7543 6.9440 7.4796 8.0698 8.3052 8.3788 8.7952 9.9693 10.4190 11.2496 13.1172 14.3906 15.0175 21.2354 22.1984 22.4764 22.6533 23.4661 23.5515 24.2606 24.7886 25.0222 25.3894 25.9461 26.1970 26.2711 26.6395 27.0324 27.3646 28.0176 28.8308 29.3331 29.5140 29.8980 30.1911 30.3798 30.7422 31.0086 31.6218 31.8945 32.2865 32.7098 33.1000 33.6701 33.9812 34.0994 34.5689 34.7445 35.3927 35.5688 35.8105 36.4376 36.6796 37.4279 37.9750 38.4931 39.1975 40.0946 40.4953 41.8515 44.9750 45.7301 46.0410 46.5195 47.1243 47.3038 47.5503 47.7385 47.8007 47.8892 47.9443 48.0048 48.0890 48.2641 48.4078 48.4375 48.6121 48.6918 48.7631 49.0320 49.1157 49.4204 51.6460 52.1112 52.3453 52.8733 53.1945 53.6322 57.2105 57.4240 59.8916 64.6807 64.8697 65.1093 67.0844 67.8478 68.1581 68.4724 69.3318 69.7703 72.2432 72.2977 72.4025 73.8107 73.9334 76.1098 79.6303 82.8557 88.2697 88.8600 89.3057 270.0637 687.0280 688.0062 689.0603 692.5949 694.4277 698.2536 890.4917 892.2256 899.9853 -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 0.721673 -0.399229 -0.414099 -0.360391 -0.810745 0.508372 0.513745 0.438626 0.429572 0.456614 -0.861947 0.433015 -0.888302 0.454759 0.464306 0.461599 -0.831050 0.450129 -0.825804 0.448123 -0.834086 0.445121 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 4.2783 9.3992 9.4141 9.3604 8.8107 0.4916 0.4863 0.5614 0.5704 0.5434 8.8619 0.5670 8.8883 0.5452 0.5357 0.5384 8.8311 0.5499 8.8258 0.5519 8.8341 0.5549 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 0.7217 -0.3992 -0.4141 -0.3604 -0.8107 0.5084 0.5137 0.4386 0.4296 0.4566 -0.8619 0.4330 -0.8883 0.4548 0.4643 0.4616 -0.8311 0.4501 -0.8258 0.4481 -0.8341 0.4451 3.6400 1.0065 0.9901 1.0546 1.8183 0.7620 0.7608 0.7934 0.7964 0.7936 1.6909 0.7942 1.6933 0.8154 0.8071 0.8073 1.6970 0.7943 1.7164 0.7935 1.7202 0.7871 3.6400 1.0065 0.9901 1.0546 1.8183 0.7620 0.7608 0.7934 0.7964 0.7936 1.6909 0.7942 1.6933 0.8154 0.8071 0.8073 1.6970 0.7943 1.7164 0.7935 1.7202 0.7871 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 0.9042 0.8863 1.0107 0.7317 0.4874 0.5425 0.2698 0.2112 0.7847 0.7969 0.7404 0.7923 0.6505 0.6816 0.6814 0.1318 0.1554 0.1255 0.7548 0.7626 0.7804 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 18 14 20 15 16 16 17 18 19 20 21 -0.008357335 -781.618035311612 -9.27561 8.64477 -0.63083 -4.60406 4.63561 0.03155 -2.33014 2.94462 0.61448 0.88121 2.23985 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:.7922,.3852,.1644;1.2723,-.6474,.9682;-.0266,1.2313,.9378;1.8031,1.0954,-.4298;-.0375,-.2582,-.9231;-.6857,-1.0198,-.6108;-.476,.3788,-1.581;-1.7805,-.1574,2.417;.9345,-4.0644,1.1422;-.2142,3.0892,-.1287;-1.0993,1.4836,-2.4687;-2.0576,1.5051,-2.5047;-1.4632,-2.1027,-.067;-1.6462,-1.836,.8569;-.8142,2.3235,-2.0406;-.8074,-2.8257,.005;.8132,-3.6216,.3005;1.3689,-2.8366,.3411;-1.4732,-1.0629,2.5085;-.5161,-.9714,2.5458;-.1588,3.5325,-.9831;.7833,3.5372,-1.1751; 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 678.3078884527 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 2.038e-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:.7922,.3852,.1644;1.2723,-.6474,.9682;-.0266,1.2313,.9378;1.8031,1.0954,-.4298;-.0375,-.2582,-.9231;-.6857,-1.0198,-.6108;-.476,.3788,-1.581;-1.7805,-.1574,2.417;.9345,-4.0644,1.1422;-.2142,3.0892,-.1287;-1.0993,1.4836,-2.4687;-2.0576,1.5051,-2.5047;-1.4632,-2.1027,-.067;-1.6462,-1.836,.8569;-.8142,2.3235,-2.0406;-.8074,-2.8257,.005;.8132,-3.6216,.3005;1.3689,-2.8366,.3411;-1.4732,-1.0629,2.5085;-.5161,-.9714,2.5458;-.1588,3.5325,-.9831;.7833,3.5372,-1.1751; -781.68443727 678.30788845 -1459.99232572 -2435.21979045 975.22746473 -1558.68446092 777.00002365 2.00602885 45.999904461296 45.999904461296 91.999808922592 -49.225981192501 -4.182175347889 -53.408156540390 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 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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 -681.8571 -681.8228 -681.4785 -531.3170 -531.0123 -530.9919 -530.9549 -530.9221 -530.6814 -192.3554 -35.7490 -34.5054 -34.3650 -31.6863 -31.1707 -31.0531 -30.9862 -30.6992 -30.3942 -17.8392 -17.7074 -16.8738 -16.8302 -16.7062 -16.6767 -16.4650 -16.0430 -15.3641 -15.1121 -13.7100 -13.5116 -13.1559 -13.0059 -12.8310 -12.6826 -12.6102 -12.4678 -12.0882 -11.8935 -11.6047 -11.3968 -10.8145 -10.7687 -10.6904 -10.5751 -10.3850 2.4436 2.9384 3.4288 3.9635 5.0586 5.4891 5.6518 5.7543 6.9452 7.4782 8.0696 8.3053 8.3779 8.7969 9.9698 10.4205 11.2486 13.1182 14.3903 15.0168 21.2379 22.1977 22.4760 22.6533 23.4647 23.5517 24.2597 24.7878 25.0216 25.3902 25.9463 26.1970 26.2706 26.6406 27.0322 27.3658 28.0189 28.8320 29.3338 29.5149 29.8975 30.1913 30.3792 30.7409 31.0088 31.6205 31.8923 32.2861 32.7107 33.1001 33.6693 33.9791 34.0990 34.5695 34.7459 35.3933 35.5683 35.8131 36.4371 36.6785 37.4261 37.9754 38.4966 39.1983 40.0956 40.4965 41.8532 44.9766 45.7290 46.0395 46.5188 47.1236 47.3044 47.5503 47.7388 47.8008 47.8894 47.9452 48.0050 48.0895 48.2646 48.4087 48.4372 48.6129 48.6922 48.7616 49.0310 49.1130 49.4207 51.6464 52.1113 52.3455 52.8724 53.1933 53.6334 57.2100 57.4218 59.8888 64.6783 64.8697 65.1082 67.0863 67.8460 68.1594 68.4703 69.3332 69.7695 72.2430 72.2961 72.4000 73.8111 73.9306 76.1147 79.6345 82.8539 88.2721 88.8587 89.3059 270.0631 687.0273 688.0065 689.0583 692.5944 694.4288 698.2566 890.4915 892.2255 899.9865 -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 0.721723 -0.399255 -0.414052 -0.360372 -0.810769 0.508314 0.513728 0.438645 0.429581 0.456613 -0.861914 0.433026 -0.888296 0.454733 0.464309 0.461583 -0.831035 0.450109 -0.825826 0.448095 -0.834076 0.445136 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 4.2783 9.3993 9.4141 9.3604 8.8108 0.4917 0.4863 0.5614 0.5704 0.5434 8.8619 0.5670 8.8883 0.5453 0.5357 0.5384 8.8310 0.5499 8.8258 0.5519 8.8341 0.5549 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 0.7217 -0.3993 -0.4141 -0.3604 -0.8108 0.5083 0.5137 0.4386 0.4296 0.4566 -0.8619 0.4330 -0.8883 0.4547 0.4643 0.4616 -0.8310 0.4501 -0.8258 0.4481 -0.8341 0.4451 3.6399 1.0064 0.9902 1.0546 1.8182 0.7621 0.7608 0.7934 0.7964 0.7937 1.6909 0.7942 1.6933 0.8154 0.8071 0.8073 1.6970 0.7943 1.7164 0.7936 1.7203 0.7871 3.6399 1.0064 0.9902 1.0546 1.8182 0.7621 0.7608 0.7934 0.7964 0.7937 1.6909 0.7942 1.6933 0.8154 0.8071 0.8073 1.6970 0.7943 1.7164 0.7936 1.7203 0.7871 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 0.9042 0.8864 1.0107 0.7316 0.4875 0.5424 0.2698 0.2113 0.7847 0.7969 0.7403 0.7922 0.6505 0.6816 0.6815 0.1317 0.1554 0.1255 0.7549 0.7626 0.7804 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 18 14 20 15 16 16 17 18 19 20 21 -0.008357892 -781.618034636147 -9.27858 8.64809 -0.63049 -4.60771 4.63929 0.03158 -2.33525 2.94867 0.61342 0.88023 2.23736 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:.7923,.3852,.1644;1.2725,-.6474,.9684;-.0266,1.2311,.9379;1.8031,1.0957,-.4296;-.0374,-.2582,-.9231;-.6858,-1.0195,-.6106;-.4757,.3786,-1.5813;-1.7799,-.1577,2.417;.934,-4.0646,1.142;-.2147,3.09,-.1283;-1.099,1.4831,-2.4692;-2.0574,1.505,-2.5053;-1.4634,-2.1026,-.0669;-1.6465,-1.8356,.8569;-.8139,2.3231,-2.041;-.8074,-2.8253,.0055;.813,-3.6217,.3002;1.3682,-2.8363,.3413;-1.4727,-1.0633,2.509;-.5155,-.9719,2.5456;-.1593,3.5321,-.9833;.783,3.5377,-1.1747; 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 678.3003997025 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 2.038e-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 0.008 sec Total time needed 0.018 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:.7923,.3852,.1644;1.2725,-.6474,.9684;-.0266,1.2311,.9379;1.8031,1.0957,-.4296;-.0374,-.2582,-.9231;-.6858,-1.0195,-.6106;-.4757,.3786,-1.5813;-1.7799,-.1577,2.417;.934,-4.0646,1.142;-.2147,3.09,-.1283;-1.099,1.4831,-2.4692;-2.0574,1.505,-2.5053;-1.4634,-2.1026,-.0669;-1.6465,-1.8356,.8569;-.8139,2.3231,-2.041;-.8074,-2.8253,.0055;.813,-3.6217,.3002;1.3682,-2.8363,.3413;-1.4727,-1.0633,2.509;-.5155,-.9719,2.5456;-.1593,3.5321,-.9833;.783,3.5377,-1.1747; -781.68443386 678.30039970 -1459.98483356 -2435.20459508 975.21976152 -1558.68401244 776.99957857 2.00602942 45.999904211633 45.999904211633 91.999808423267 -49.225916006799 -4.182167918976 -53.408083925776 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 -681.8597 -681.8199 -681.4789 -531.3184 -531.0111 -530.9939 -530.9547 -530.9217 -530.6825 -192.3558 -35.7495 -34.5059 -34.3649 -31.6867 -31.1707 -31.0532 -30.9858 -30.6991 -30.3944 -17.8398 -17.7075 -16.8736 -16.8286 -16.7061 -16.6778 -16.4646 -16.0434 -15.3643 -15.1126 -13.7102 -13.5116 -13.1562 -13.0057 -12.8308 -12.6836 -12.6105 -12.4680 -12.0883 -11.8940 -11.6047 -11.3967 -10.8150 -10.7687 -10.6903 -10.5752 -10.3854 2.4429 2.9377 3.4289 3.9623 5.0583 5.4892 5.6499 5.7547 6.9442 7.4785 8.0689 8.3041 8.3776 8.7960 9.9692 10.4212 11.2482 13.1175 14.3903 15.0169 21.2377 22.1970 22.4753 22.6535 23.4645 23.5517 24.2591 24.7879 25.0217 25.3910 25.9469 26.1970 26.2697 26.6413 27.0328 27.3658 28.0177 28.8315 29.3327 29.5156 29.8976 30.1903 30.3771 30.7402 31.0079 31.6207 31.8910 32.2861 32.7102 33.0985 33.6690 33.9774 34.0990 34.5684 34.7457 35.3929 35.5681 35.8137 36.4359 36.6782 37.4255 37.9767 38.4996 39.2015 40.0935 40.4968 41.8503 44.9757 45.7325 46.0399 46.5191 47.1224 47.3040 47.5500 47.7380 47.7998 47.8895 47.9451 48.0042 48.0891 48.2644 48.4079 48.4383 48.6111 48.6919 48.7623 49.0305 49.1141 49.4210 51.6468 52.1107 52.3440 52.8709 53.1938 53.6327 57.2111 57.4230 59.8892 64.6787 64.8698 65.1048 67.0853 67.8450 68.1577 68.4686 69.3316 69.7692 72.2438 72.2940 72.3995 73.8077 73.9284 76.1143 79.6338 82.8535 88.2722 88.8588 89.3067 270.0631 687.0272 688.0033 689.0612 692.5923 694.4290 698.2560 890.4935 892.2242 899.9867 -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 0.721712 -0.399275 -0.414017 -0.360347 -0.810785 0.508269 0.513748 0.438632 0.429574 0.456620 -0.861906 0.433033 -0.888261 0.454686 0.464330 0.461560 -0.831009 0.450092 -0.825835 0.448089 -0.834068 0.445159 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 4.2783 9.3993 9.4140 9.3603 8.8108 0.4917 0.4863 0.5614 0.5704 0.5434 8.8619 0.5670 8.8883 0.5453 0.5357 0.5384 8.8310 0.5499 8.8258 0.5519 8.8341 0.5548 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 0.7217 -0.3993 -0.4140 -0.3603 -0.8108 0.5083 0.5137 0.4386 0.4296 0.4566 -0.8619 0.4330 -0.8883 0.4547 0.4643 0.4616 -0.8310 0.4501 -0.8258 0.4481 -0.8341 0.4452 3.6399 1.0064 0.9902 1.0546 1.8182 0.7621 0.7608 0.7934 0.7964 0.7936 1.6910 0.7942 1.6933 0.8154 0.8070 0.8073 1.6970 0.7943 1.7164 0.7936 1.7203 0.7871 3.6399 1.0064 0.9902 1.0546 1.8182 0.7621 0.7608 0.7934 0.7964 0.7936 1.6910 0.7942 1.6933 0.8154 0.8070 0.8073 1.6970 0.7943 1.7164 0.7936 1.7203 0.7871 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 0.9041 0.8865 1.0108 0.7316 0.4876 0.5423 0.2698 0.2113 0.7847 0.7969 0.7404 0.7922 0.6505 0.6817 0.6815 0.1317 0.1554 0.1255 0.7549 0.7626 0.7804 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 18 14 20 15 16 16 17 18 19 20 21 -0.008357861 -781.618034940642 -9.27987 8.64898 -0.63090 -4.60631 4.64100 0.03469 -2.33552 2.94876 0.61324 0.88051 2.23808 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:.7923,.3852,.1644;1.2725,-.6474,.9684;-.0266,1.2311,.9379;1.8031,1.0957,-.4296;-.0374,-.2582,-.9231;-.6858,-1.0195,-.6106;-.4757,.3786,-1.5813;-1.7799,-.1577,2.417;.934,-4.0646,1.142;-.2147,3.09,-.1283;-1.099,1.4831,-2.4692;-2.0574,1.505,-2.5053;-1.4634,-2.1026,-.0669;-1.6465,-1.8356,.8569;-.8139,2.3231,-2.041;-.8074,-2.8253,.0055;.813,-3.6217,.3002;1.3682,-2.8363,.3413;-1.4727,-1.0633,2.509;-.5155,-.9719,2.5456;-.1593,3.5321,-.9833;.783,3.5377,-1.1747; 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 678.3003997025 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 2.038e-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 0.010 sec Total time needed 0.020 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 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