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 22 23 24 25 26 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:-.2877,-1.0429,-1.0699;-.5516,-1.2125,-2.4002;-1.4743,-1.0964,-.3084;.6241,-1.9804,-.5978;.2748,.3538,-.8782;.0938,.798,.0392;1.2887,.4532,-1.0852;3.1829,-.1497,-1.5023;-1.7601,-1.1612,3.0697;-2.2883,2.824,.5774;-2.2489,3.7655,.4028;-.1564,1.4694,1.3358;-.4903,.783,1.938;-2.4847,2.3933,-.2818;-.922,2.0735,1.1522;2.7436,.6179,-1.1282;2.9685,.6368,-.1545;-1.0459,-.9586,2.4628;-1.3462,-1.2167,1.579;-2.6457,1.4944,-1.7871;-1.7851,1.3785,-2.2007;-2.9196,.5969,-1.5785;2.952,.6422,1.4807;2.6088,-.2204,1.8029;2.2916,1.288,1.7485;1.786,-1.734,2.1573;.9037,-1.5681,2.5139;1.6146,-2.1247,1.2947; 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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 950.1053603683 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 1.789e-02 Time for diagonalization 0.014 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.022 sec Total time needed 0.037 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 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:-.2877,-1.0429,-1.0699;-.5516,-1.2125,-2.4002;-1.4743,-1.0964,-.3084;.6241,-1.9804,-.5978;.2748,.3538,-.8782;.0938,.798,.0392;1.2887,.4532,-1.0852;3.1829,-.1497,-1.5023;-1.7601,-1.1612,3.0697;-2.2883,2.824,.5774;-2.2489,3.7655,.4028;-.1564,1.4694,1.3358;-.4903,.783,1.938;-2.4847,2.3933,-.2818;-.922,2.0735,1.1522;2.7436,.6179,-1.1282;2.9685,.6368,-.1545;-1.0459,-.9586,2.4628;-1.3462,-1.2167,1.579;-2.6457,1.4944,-1.7871;-1.7851,1.3785,-2.2007;-2.9196,.5969,-1.5785;2.952,.6422,1.4807;2.6088,-.2204,1.8029;2.2916,1.288,1.7485;1.786,-1.734,2.1573;.9037,-1.5681,2.5139;1.6146,-2.1247,1.2947; -934.26151794 950.10536037 -1884.36687830 -3187.91888457 1303.55200627 -1862.88623038 928.62471245 2.00607006 55.999880374810 55.999880374810 111.999760749621 -59.249127266627 -5.079646525678 -64.328773792305 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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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 -682.1293 -681.7815 -681.4657 -531.4584 -531.4236 -531.0000 -530.8200 -530.8006 -530.6519 -530.4080 -530.2634 -192.4343 -35.8515 -34.6421 -34.4000 -31.7615 -31.4407 -31.0965 -30.8790 -30.7037 -30.4826 -30.3425 -30.0152 -17.9464 -17.6257 -17.4721 -16.8227 -16.7537 -16.6775 -16.5621 -16.3619 -16.1288 -15.9867 -15.4307 -15.2079 -13.9401 -13.6359 -13.4565 -13.1524 -13.0294 -12.9228 -12.7905 -12.5271 -12.3035 -12.1256 -12.0694 -11.8199 -11.6155 -11.4395 -11.1816 -10.7957 -10.6700 -10.5838 -10.4570 -10.2419 -9.9793 2.1043 2.9093 3.2621 3.8208 4.3405 4.7251 5.2379 5.6205 6.2626 6.6038 7.1968 7.2982 7.8823 8.1500 8.5682 8.9233 9.0387 9.2844 9.6353 10.8977 11.2035 13.3576 13.9326 15.0551 21.3387 21.9744 22.4986 22.7054 23.0348 23.2658 23.3433 24.0070 24.1874 24.5721 24.8933 24.9689 25.3813 25.5719 25.8366 26.0997 26.9021 27.2107 27.4139 27.5175 28.1603 28.5714 28.7469 28.9343 29.2990 29.7846 30.0216 30.3983 30.7803 31.1869 31.2812 31.6455 31.8678 32.0236 32.3898 32.6184 32.8860 33.2224 33.7061 33.7884 34.1337 34.5444 34.8390 34.9809 35.3136 35.5040 35.8695 36.3032 36.8744 37.1196 37.5001 37.9368 38.0753 40.1654 40.7916 41.1802 41.7676 45.1756 45.4274 45.5471 46.5434 46.8634 47.3866 47.5673 47.6232 47.6810 47.8949 47.9472 48.0027 48.1223 48.1492 48.2828 48.3579 48.4910 48.5512 48.5782 48.6888 48.7205 48.8400 48.9821 49.0621 49.5269 49.6052 49.9141 50.8791 51.7145 52.0101 52.5432 52.7708 53.1770 53.4173 54.2655 54.8607 55.5048 56.8798 59.6092 64.8117 65.6407 66.2276 67.0309 68.0135 68.2906 68.5129 68.8663 69.3910 70.0190 70.1199 72.1968 72.7865 73.0783 73.7239 74.4661 74.6684 75.4933 76.5706 80.0984 82.4057 88.4481 88.7643 89.5928 270.1738 686.6946 687.9010 690.0708 691.3659 693.0301 694.4216 695.6230 698.8107 890.4038 891.8029 900.2501 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.729082 -0.351470 -0.415360 -0.385054 -0.828449 0.502069 0.516419 0.439195 0.442343 -0.871013 0.428209 -0.912208 0.453716 0.458515 0.471943 -0.869753 0.470226 -0.862272 0.468963 -0.832002 0.455246 0.452059 -0.876468 0.457573 0.433160 -0.861483 0.442430 0.444384 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.2709 9.3515 9.4154 9.3851 8.8284 0.4979 0.4836 0.5608 0.5577 8.8710 0.5718 8.9122 0.5463 0.5415 0.5281 8.8698 0.5298 8.8623 0.5310 8.8320 0.5448 0.5479 8.8765 0.5424 0.5668 8.8615 0.5576 0.5556 5.0000 9.0000 9.0000 9.0000 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7291 -0.3515 -0.4154 -0.3851 -0.8284 0.5021 0.5164 0.4392 0.4423 -0.8710 0.4282 -0.9122 0.4537 0.4585 0.4719 -0.8698 0.4702 -0.8623 0.4690 -0.8320 0.4552 0.4521 -0.8765 0.4576 0.4332 -0.8615 0.4424 0.4444 3.6252 1.0634 0.9917 1.0308 1.7950 0.7730 0.7564 0.7902 0.7881 1.6664 0.7980 1.6681 0.8107 0.8127 0.8051 1.6934 0.8048 1.6939 0.7890 1.7184 0.7827 0.7848 1.6713 0.8152 0.8053 1.6831 0.8132 0.8038 3.6252 1.0634 0.9917 1.0308 1.7950 0.7730 0.7564 0.7902 0.7881 1.6664 0.7980 1.6681 0.8107 0.8127 0.8051 1.6934 0.8048 1.6939 0.7890 1.7184 0.7827 0.7848 1.6713 0.8152 0.8053 1.6831 0.8132 0.8038 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0276 0.8471 0.9417 0.7097 0.5085 0.5037 0.2529 0.2470 0.7861 0.7854 0.7974 0.6665 0.1730 0.7011 0.6291 0.1060 0.1443 0.6138 0.1879 0.6972 0.7639 0.7680 0.6654 0.7770 0.1495 0.7381 0.7539 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 15 7 15 8 17 9 10 9 13 9 14 11 12 11 14 12 17 13 19 15 16 16 22 17 18 19 20 19 21 22 23 22 24 23 25 25 26 25 27 -0.011877504 -934.177150755864 2.62842 -3.64385 -1.01543 12.60739 -11.93803 0.66936 12.02579 -11.18411 0.84168 1.47904 3.75943 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 22 23 24 25 26 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:-.2875,-1.0435,-1.0702;-.5514,-1.213,-2.4005;-1.4741,-1.0977,-.3088;.6244,-1.981,-.5983;.2745,.3533,-.8782;.0937,.7972,.0394;1.2883,.4533,-1.0853;3.1832,-.1503,-1.5014;-1.7593,-1.1614,3.0705;-2.2878,2.8237,.5777;-2.2489,3.7653,.4032;-.1562,1.4688,1.3363;-.4909,.7824,1.938;-2.4849,2.3928,-.2813;-.9213,2.0733,1.1523;2.7432,.6174,-1.1284;2.9685,.6391,-.1549;-1.0451,-.9596,2.4633;-1.3469,-1.2153,1.5795;-2.645,1.4954,-1.7877;-1.7836,1.3784,-2.1994;-2.9207,.5982,-1.5801;2.952,.6422,1.4803;2.6083,-.2199,1.803;2.2914,1.2883,1.7475;1.7854,-1.7336,2.1569;.9037,-1.5674,2.5146;1.613,-2.1236,1.2941; 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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 950.0997163508 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 1.789e-02 Time for diagonalization 0.023 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.052 sec Total time needed 0.081 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 4 195.8014096 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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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 950.0997163508 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 1.789e-02 Time for diagonalization 0.014 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.011 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 4 195.8014096 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