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:.8892,.3292,.3325;-.2962,.2112,1.1032;1.0015,1.6011,-.1732;1.9676,-.0463,1.1029;.7937,-.6183,-.8455;.7129,-1.607,-.625;.1244,-.3505,-1.5862;-2.3594,2.0849,-.9178;-1.1353,3.163,.5327;1.6909,-2.0244,2.4217;-.8266,.0118,-2.6459;-1.5306,.6439,-2.3272;.5719,-3.072,-.1652;-.2869,-3.4662,-.3331;-.3695,.4663,-3.3577;.6717,-3.0225,.8134;-1.8601,2.5421,.642;-1.4276,1.7453,.9776;-2.597,1.7347,-1.809;-3.5078,1.4425,-1.7472;.8536,-2.4984,2.4587;.2073,-1.792,2.5568; 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 672.1505979385 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 2.050e-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 0.016 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:.8892,.3292,.3325;-.2962,.2112,1.1032;1.0015,1.6011,-.1732;1.9676,-.0463,1.1029;.7937,-.6183,-.8455;.7129,-1.607,-.625;.1244,-.3505,-1.5862;-2.3594,2.0849,-.9178;-1.1353,3.163,.5327;1.6909,-2.0244,2.4217;-.8266,.0118,-2.6459;-1.5306,.6439,-2.3272;.5719,-3.072,-.1652;-.2869,-3.4662,-.3331;-.3695,.4663,-3.3577;.6717,-3.0225,.8134;-1.8601,2.5421,.642;-1.4276,1.7453,.9776;-2.597,1.7347,-1.809;-3.5078,1.4425,-1.7472;.8536,-2.4984,2.4587;.2073,-1.792,2.5568; -781.68874820 672.15059794 -1453.83934614 -2423.18855926 969.34921312 -1558.70542969 777.01668149 2.00601283 45.999937104748 45.999937104748 91.999874209496 -49.232710574871 -4.184996312728 -53.417706887599 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 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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 -681.8544 -681.4846 -681.4538 -531.3361 -531.0456 -530.9718 -530.8449 -530.6667 -530.5136 -192.2579 -35.6505 -34.3620 -34.2996 -31.7130 -31.1888 -30.9479 -30.7615 -30.5997 -30.2287 -17.7849 -17.7390 -16.8890 -16.7970 -16.6524 -16.4984 -16.4583 -15.9951 -15.2636 -14.9834 -13.8915 -13.4586 -13.2400 -13.0722 -12.6795 -12.5944 -12.3093 -12.1527 -11.8782 -11.7132 -11.4774 -11.3789 -10.8444 -10.6949 -10.5769 -10.4643 -10.3368 2.6430 3.0649 3.7280 4.0317 4.3446 5.3286 6.1512 6.6627 7.3669 7.6630 8.0697 8.4798 8.6645 9.3350 10.1005 10.4175 11.2202 12.9027 14.4368 15.1779 21.6366 22.2064 22.4094 22.8654 23.1229 23.6198 24.3082 24.7813 25.0090 25.1246 25.6324 26.2142 26.5052 27.0017 27.0947 27.5584 28.1698 28.7830 29.6474 29.7676 30.1535 30.5732 30.9231 31.5049 31.6848 31.9396 32.1668 32.3966 32.7237 33.0297 33.4597 33.6021 33.8989 34.0180 34.5504 34.8816 35.0646 36.0742 36.4683 36.9709 37.0652 37.7545 38.3030 39.3447 40.4288 41.0417 41.9282 45.2366 45.8065 46.1654 46.8414 47.2619 47.3970 47.5704 47.7167 47.8532 47.9598 48.0181 48.0571 48.1754 48.1986 48.4486 48.5435 48.6250 48.7169 49.0003 49.1665 49.3766 49.8859 51.5874 52.1812 52.4478 52.7807 53.2204 53.7253 56.6552 57.6153 59.8147 64.6945 66.4943 67.0022 67.7537 68.1770 68.8297 69.0870 69.3101 69.7934 72.1310 73.4255 73.7841 74.7839 75.7632 76.8228 80.0881 82.5500 88.2593 89.0215 89.5338 270.1086 687.2186 688.2354 691.7622 693.4917 695.6555 698.0453 890.2824 892.2684 899.9187 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 0.722269 -0.421051 -0.370807 -0.371607 -0.805296 0.512078 0.520360 0.463839 0.439592 0.452537 -0.880669 0.478137 -0.860484 0.432864 0.438024 0.464938 -0.850267 0.465499 -0.877030 0.426890 -0.827043 0.447228 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 4.2777 9.4211 9.3708 9.3716 8.8053 0.4879 0.4796 0.5362 0.5604 0.5475 8.8807 0.5219 8.8605 0.5671 0.5620 0.5351 8.8503 0.5345 8.8770 0.5731 8.8270 0.5528 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 0.7223 -0.4211 -0.3708 -0.3716 -0.8053 0.5121 0.5204 0.4638 0.4396 0.4525 -0.8807 0.4781 -0.8605 0.4329 0.4380 0.4649 -0.8503 0.4655 -0.8770 0.4269 -0.8270 0.4472 3.6367 0.9866 1.0385 1.0403 1.8292 0.7620 0.7500 0.8104 0.7917 0.7874 1.6765 0.7980 1.6933 0.7943 0.7895 0.8062 1.7042 0.7950 1.6608 0.7987 1.7279 0.7907 3.6367 0.9866 1.0385 1.0403 1.8292 0.7620 0.7500 0.8104 0.7917 0.7874 1.6765 0.7980 1.6933 0.7943 0.7895 0.8062 1.7042 0.7950 1.6608 0.7987 1.7279 0.7907 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8443 0.9907 0.9795 0.7257 0.5419 0.5097 0.2124 0.2333 0.1661 0.6440 0.7856 0.7638 0.6095 0.7884 0.1862 0.7923 0.6509 0.1543 0.7100 0.7980 0.7698 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 16 7 18 8 16 9 20 10 11 10 14 11 18 12 13 12 15 15 20 16 17 18 19 20 21 -0.007998434 -781.621773611074 -10.13991 8.86242 -1.27749 -4.63839 4.17094 -0.46745 -5.57352 5.10237 -0.47115 1.43960 3.65918 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:.89,.3291,.3338;-.2941,.2107,1.1063;1.0009,1.6013,-.1713;1.9698,-.0468,1.1016;.7932,-.6172,-.8449;.7129,-1.6059,-.6252;.1234,-.3493,-1.5851;-2.3601,2.085,-.9187;-1.132,3.1612,.5297;1.689,-2.0225,2.4224;-.8274,.0124,-2.6445;-1.5319,.6445,-2.3269;.5731,-3.0721,-.1659;-.284,-3.4688,-.3339;-.3711,.4657,-3.3575;.6737,-3.024,.8127;-1.8587,2.5425,.6399;-1.4288,1.745,.9775;-2.5982,1.7352,-1.8097;-3.5093,1.4445,-1.7477;.8527,-2.4981,2.4583;.2049,-1.7936,2.5579; 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 672.1568395216 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 2.048e-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 0.008 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:.89,.3291,.3338;-.2941,.2107,1.1063;1.0009,1.6013,-.1713;1.9698,-.0468,1.1016;.7932,-.6172,-.8449;.7129,-1.6059,-.6252;.1234,-.3493,-1.5851;-2.3601,2.085,-.9187;-1.132,3.1612,.5297;1.689,-2.0225,2.4224;-.8274,.0124,-2.6445;-1.5319,.6445,-2.3269;.5731,-3.0721,-.1659;-.284,-3.4688,-.3339;-.3711,.4657,-3.3575;.6737,-3.024,.8127;-1.8587,2.5425,.6399;-1.4288,1.745,.9775;-2.5982,1.7352,-1.8097;-3.5093,1.4445,-1.7477;.8527,-2.4981,2.4583;.2049,-1.7936,2.5579; -781.68874439 672.15683952 -1453.84558391 -2423.20397331 969.35838940 -1558.70767581 777.01893142 2.00600991 45.999937044291 45.999937044291 91.999874088582 -49.233113290895 -4.185031489256 -53.418144780151 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 -681.8518 -681.4827 -681.4516 -531.3330 -531.0402 -530.9658 -530.8431 -530.6683 -530.5113 -192.2546 -35.6494 -34.3602 -34.2990 -31.7114 -31.1868 -30.9483 -30.7604 -30.5988 -30.2301 -17.7849 -17.7378 -16.8886 -16.7983 -16.6523 -16.4992 -16.4580 -15.9944 -15.2623 -14.9829 -13.8914 -13.4567 -13.2400 -13.0698 -12.6755 -12.5923 -12.3067 -12.1523 -11.8756 -11.7120 -11.4760 -11.3761 -10.8427 -10.6940 -10.5729 -10.4649 -10.3374 2.6466 3.0673 3.7306 4.0354 4.3461 5.3333 6.1496 6.6617 7.3696 7.6659 8.0718 8.4831 8.6655 9.3356 10.1011 10.4218 11.2215 12.9080 14.4432 15.1816 21.6417 22.2078 22.4142 22.8654 23.1221 23.6168 24.3085 24.7873 25.0115 25.1269 25.6329 26.2173 26.5102 27.0058 27.0981 27.5585 28.1675 28.7830 29.6533 29.7726 30.1539 30.5764 30.9222 31.5022 31.6842 31.9401 32.1702 32.4026 32.7268 33.0272 33.4589 33.6044 33.8967 34.0177 34.5511 34.8834 35.0672 36.0797 36.4700 36.9800 37.0620 37.7615 38.3108 39.3476 40.4304 41.0428 41.9309 45.2411 45.8106 46.1681 46.8431 47.2628 47.3980 47.5743 47.7200 47.8554 47.9618 48.0214 48.0606 48.1761 48.1988 48.4505 48.5440 48.6263 48.7205 49.0016 49.1675 49.3812 49.8835 51.5917 52.1863 52.4438 52.7870 53.2188 53.7282 56.6594 57.6199 59.8173 64.7038 66.4941 66.9887 67.7578 68.1806 68.8423 69.0930 69.3212 69.7987 72.1456 73.4039 73.7822 74.7918 75.7712 76.8286 80.1028 82.5535 88.2673 89.0255 89.5424 270.1162 687.2231 688.2311 691.7547 693.4831 695.6561 698.0479 890.2881 892.2740 899.9258 -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 0.722051 -0.420975 -0.370829 -0.371414 -0.805263 0.512101 0.520445 0.463867 0.439742 0.452562 -0.880778 0.478165 -0.860600 0.432856 0.438031 0.464986 -0.850200 0.465406 -0.877049 0.426903 -0.827190 0.447183 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 4.2779 9.4210 9.3708 9.3714 8.8053 0.4879 0.4796 0.5361 0.5603 0.5474 8.8808 0.5218 8.8606 0.5671 0.5620 0.5350 8.8502 0.5346 8.8770 0.5731 8.8272 0.5528 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 0.7221 -0.4210 -0.3708 -0.3714 -0.8053 0.5121 0.5204 0.4639 0.4397 0.4526 -0.8808 0.4782 -0.8606 0.4329 0.4380 0.4650 -0.8502 0.4654 -0.8770 0.4269 -0.8272 0.4472 3.6370 0.9867 1.0385 1.0406 1.8293 0.7620 0.7499 0.8104 0.7916 0.7874 1.6764 0.7979 1.6931 0.7943 0.7895 0.8061 1.7043 0.7950 1.6608 0.7987 1.7276 0.7907 3.6370 0.9867 1.0385 1.0406 1.8293 0.7620 0.7499 0.8104 0.7916 0.7874 1.6764 0.7979 1.6931 0.7943 0.7895 0.8061 1.7043 0.7950 1.6608 0.7987 1.7276 0.7907 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.8447 0.9905 0.9798 0.7256 0.5422 0.5096 0.2121 0.2332 0.1661 0.6440 0.7854 0.7638 0.6094 0.7884 0.1862 0.7923 0.6512 0.1540 0.7104 0.7980 0.7699 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 16 7 18 8 16 9 20 10 11 10 14 11 18 12 13 12 15 15 20 16 17 18 19 20 21 -0.007997815 -781.621773677528 -10.15021 8.86859 -1.28162 -4.64010 4.16999 -0.47011 -5.58279 5.11118 -0.47161 1.44429 3.67109 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:.89,.3291,.3338;-.2941,.2107,1.1063;1.0009,1.6013,-.1713;1.9698,-.0468,1.1016;.7932,-.6172,-.8449;.7129,-1.6059,-.6252;.1234,-.3493,-1.5851;-2.3601,2.085,-.9187;-1.132,3.1612,.5297;1.689,-2.0225,2.4224;-.8274,.0124,-2.6445;-1.5319,.6445,-2.3269;.5731,-3.0721,-.1659;-.284,-3.4688,-.3339;-.3711,.4657,-3.3575;.6737,-3.024,.8127;-1.8587,2.5425,.6399;-1.4288,1.745,.9775;-2.5982,1.7352,-1.8097;-3.5093,1.4445,-1.7477;.8527,-2.4981,2.4583;.2049,-1.7936,2.5579; 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 672.1568395216 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 2.048e-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 0.019 sec Total time needed 0.029 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:.89,.3291,.3338;-.2941,.2107,1.1063;1.0009,1.6013,-.1713;1.9698,-.0468,1.1016;.7932,-.6172,-.8449;.7129,-1.6059,-.6252;.1234,-.3493,-1.5851;-2.3601,2.085,-.9187;-1.132,3.1612,.5297;1.689,-2.0225,2.4224;-.8274,.0124,-2.6445;-1.5319,.6445,-2.3269;.5731,-3.0721,-.1659;-.284,-3.4688,-.3339;-.3711,.4657,-3.3575;.6737,-3.024,.8127;-1.8587,2.5425,.6399;-1.4288,1.745,.9775;-2.5982,1.7352,-1.8097;-3.5093,1.4445,-1.7477;.8527,-2.4981,2.4583;.2049,-1.7936,2.5579; -781.68875517 672.15683952 -1453.84559469 -2423.20448519 969.35889050 -1558.70835247 777.01959731 2.00600906 45.999937044426 45.999937044426 91.999874088851 -49.233132788313 -4.185032151362 -53.418164939675 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 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-11.4760 -11.3761 -10.8431 -10.6941 -10.5734 -10.4652 -10.3377 2.6465 3.0672 3.7305 4.0353 4.3460 5.3332 6.1496 6.6617 7.3696 7.6658 8.0718 8.4831 8.6655 9.3355 10.1011 10.4219 11.2217 12.9081 14.4433 15.1816 21.6417 22.2077 22.4141 22.8654 23.1221 23.6167 24.3083 24.7872 25.0113 25.1268 25.6329 26.2171 26.5099 27.0056 27.0979 27.5583 28.1673 28.7828 29.6532 29.7725 30.1537 30.5762 30.9220 31.5022 31.6841 31.9400 32.1700 32.4023 32.7267 33.0271 33.4588 33.6044 33.8966 34.0175 34.5511 34.8834 35.0671 36.0797 36.4700 36.9800 37.0619 37.7615 38.3107 39.3476 40.4304 41.0428 41.9308 45.2411 45.8107 46.1681 46.8428 47.2627 47.3979 47.5741 47.7198 47.8553 47.9615 48.0211 48.0604 48.1758 48.1987 48.4503 48.5439 48.6261 48.7203 49.0017 49.1672 49.3811 49.8833 51.5915 52.1861 52.4438 52.7869 53.2186 53.7281 56.6594 57.6199 59.8175 64.7035 66.4942 66.9887 67.7578 68.1803 68.8421 69.0930 69.3211 69.7988 72.1452 73.4039 73.7820 74.7915 75.7711 76.8285 80.1028 82.5536 88.2674 89.0256 89.5425 270.1164 687.2218 688.2303 691.7542 693.4822 695.6553 698.0477 890.2882 892.2738 899.9257 -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 0.722061 -0.420972 -0.370832 -0.371419 -0.805265 0.512104 0.520447 0.463873 0.439743 0.452574 -0.880783 0.478168 -0.860617 0.432864 0.438034 0.464996 -0.850199 0.465405 -0.877066 0.426911 -0.827219 0.447195 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 4.2779 9.4210 9.3708 9.3714 8.8053 0.4879 0.4796 0.5361 0.5603 0.5474 8.8808 0.5218 8.8606 0.5671 0.5620 0.5350 8.8502 0.5346 8.8771 0.5731 8.8272 0.5528 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 0.7221 -0.4210 -0.3708 -0.3714 -0.8053 0.5121 0.5204 0.4639 0.4397 0.4526 -0.8808 0.4782 -0.8606 0.4329 0.4380 0.4650 -0.8502 0.4654 -0.8771 0.4269 -0.8272 0.4472 3.6370 0.9867 1.0385 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