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:.7392,-1.5194,-.361;1.1745,-.4706,-1.2009;-.511,-1.9829,-.8199;1.6729,-2.5126,-.3555;.5483,-.9801,1.0225;.9563,-.0402,1.272;-.3624,-1.0979,1.4815;-1.2557,1.2663,-2.068;-2.9851,-.5398,-2.3021;-1.6916,-1.0741,2.1579;-2.2237,-1.852,1.9801;1.4694,1.2461,1.5584;.8211,1.9005,1.2261;-2.1888,-.2904,1.7992;2.2806,1.3231,1.0141;-.4978,1.8747,-2.0264;.2641,1.2873,-2.0527;-2.404,-.1599,-1.6404;-1.7782,-.86,-1.3856;-.5648,2.7319,.4616;-.5248,2.4985,-.504;-.6181,3.6882,.5171;3.5827,.9134,-.1637;4.1996,.299,.2425;3.0619,.376,-.7725;-2.8148,1.0047,.9884;-2.1331,1.6956,.9508;-2.9126,.7032,.0742; 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 955.9502453012 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 1.900e-02 Time for diagonalization 0.021 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 0.045 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:.7392,-1.5194,-.361;1.1745,-.4706,-1.2009;-.511,-1.9829,-.8199;1.6729,-2.5126,-.3555;.5483,-.9801,1.0225;.9563,-.0402,1.272;-.3624,-1.0979,1.4815;-1.2557,1.2663,-2.068;-2.9851,-.5398,-2.3021;-1.6916,-1.0741,2.1579;-2.2237,-1.852,1.9801;1.4694,1.2461,1.5584;.8211,1.9005,1.2261;-2.1888,-.2904,1.7992;2.2806,1.3231,1.0141;-.4978,1.8747,-2.0264;.2641,1.2873,-2.0527;-2.404,-.1599,-1.6404;-1.7782,-.86,-1.3856;-.5648,2.7319,.4616;-.5248,2.4985,-.504;-.6181,3.6882,.5171;3.5827,.9134,-.1637;4.1996,.299,.2425;3.0619,.376,-.7725;-2.8148,1.0047,.9884;-2.1331,1.6956,.9508;-2.9126,.7032,.0742; -934.26941090 955.95024530 -1890.21965620 -3199.76528647 1309.54563027 -1862.88937477 928.61996387 2.00608370 55.999990840900 55.999990840900 111.999981681799 -59.251167514497 -5.082619532945 -64.333787047442 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 2.0000 2.0000 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24.9117 25.2692 25.6905 26.2227 26.4218 26.5532 27.1282 27.4806 27.6589 28.1534 28.3140 28.8754 29.2842 29.4825 29.8244 30.3096 30.6118 30.7314 31.0518 31.2270 31.4430 31.9717 32.2239 32.3690 32.7349 33.0764 33.1858 33.6566 33.8535 34.3226 34.4894 35.0422 35.4687 35.6360 35.8481 36.2607 36.6405 36.8410 37.2580 37.5832 38.2823 39.6060 40.2597 40.5563 41.1542 41.8467 44.9424 45.4074 45.6962 46.9853 47.2042 47.4986 47.5666 47.6313 47.7069 47.8189 47.8962 47.9723 48.0563 48.1342 48.2877 48.3126 48.4354 48.5397 48.5728 48.8849 49.0291 49.1818 49.4446 49.8363 49.9794 50.1318 50.4772 51.5235 51.6489 52.1052 52.4986 52.8629 53.4121 53.7551 53.9281 54.4850 54.8928 55.9833 60.3212 64.5693 65.4562 66.4750 66.9988 67.3861 68.5974 68.9870 69.2900 70.0149 70.4162 70.5513 72.3718 73.0087 73.3025 73.9154 74.3488 74.9303 75.3323 77.5927 81.3587 82.5895 87.9848 88.6910 89.6043 270.3591 687.2785 688.5869 690.5145 691.5054 693.3503 695.0453 695.7803 698.8961 889.9523 891.1383 899.2190 -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 0.742940 -0.416790 -0.405675 -0.339989 -0.815280 0.513843 0.517100 0.451885 0.441381 -0.870578 0.433297 -0.897630 0.462335 0.468849 0.458343 -0.868206 0.444788 -0.874558 0.476510 -0.882508 0.464804 0.435938 -0.836084 0.435142 0.453122 -0.882121 0.448071 0.441071 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 4.2571 9.4168 9.4057 9.3400 8.8153 0.4862 0.4829 0.5481 0.5586 8.8706 0.5667 8.8976 0.5377 0.5312 0.5417 8.8682 0.5552 8.8746 0.5235 8.8825 0.5352 0.5641 8.8361 0.5649 0.5469 8.8821 0.5519 0.5589 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 0.7429 -0.4168 -0.4057 -0.3400 -0.8153 0.5138 0.5171 0.4519 0.4414 -0.8706 0.4333 -0.8976 0.4623 0.4688 0.4583 -0.8682 0.4448 -0.8746 0.4765 -0.8825 0.4648 0.4359 -0.8361 0.4351 0.4531 -0.8821 0.4481 0.4411 3.5957 0.9911 1.0073 1.0799 1.8039 0.7558 0.7578 0.8122 0.7885 1.6854 0.7946 1.6780 0.8084 0.8067 0.8126 1.6872 0.8038 1.6863 0.7893 1.6833 0.8086 0.7923 1.7009 0.7917 0.7972 1.6688 0.8159 0.8168 3.5957 0.9911 1.0073 1.0799 1.8039 0.7558 0.7578 0.8122 0.7885 1.6854 0.7946 1.6780 0.8084 0.8067 0.8126 1.6872 0.8038 1.6863 0.7893 1.6833 0.8086 0.7923 1.7009 0.7917 0.7972 1.6688 0.8159 0.8168 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8454 0.8540 1.0517 0.7601 0.1092 0.4729 0.5150 0.2764 0.2319 0.7042 0.1086 0.7864 0.7910 0.6207 0.6715 0.6731 0.1329 0.1835 0.1371 0.7544 0.1859 0.6706 0.6188 0.7897 0.1040 0.7932 0.7401 0.7120 0.7299 0 1 0 2 0 3 0 4 2 18 4 5 4 6 5 11 6 9 7 15 7 17 8 17 9 10 9 13 11 12 11 14 12 19 13 25 14 22 15 16 15 20 17 18 19 20 19 21 19 26 22 23 22 24 25 26 25 27 -0.011863049 -934.180914797005 -8.31454 7.39847 -0.91608 16.17446 -15.46278 0.71168 4.42918 -5.17041 -0.74123 1.37663 3.49911 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:.7404,-1.5186,-.36;1.176,-.4704,-1.2008;-.5093,-1.9828,-.8198;1.6737,-2.5124,-.3516;.5471,-.9777,1.0223;.958,-.039,1.2723;-.3638,-1.0956,1.4814;-1.2541,1.2629,-2.0677;-2.9845,-.5388,-2.3033;-1.6932,-1.0754,2.157;-2.2252,-1.8536,1.9801;1.471,1.2474,1.5592;.8229,1.9014,1.2262;-2.1915,-.2918,1.7997;2.2818,1.3231,1.0151;-.4995,1.8749,-2.0263;.2655,1.2912,-2.0544;-2.4049,-.1606,-1.6393;-1.7756,-.8594,-1.3897;-.5657,2.7315,.4621;-.5221,2.4976,-.5033;-.6192,3.6878,.5171;3.5807,.9115,-.1666;4.1981,.2984,.2391;3.0587,.3738,-.7725;-2.815,1.0044,.9897;-2.1328,1.6948,.9524;-2.9135,.7042,.0753; 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 955.9617869216 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 1.901e-02 Time for diagonalization 0.018 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.025 sec Total time needed 0.044 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:.7404,-1.5186,-.36;1.176,-.4704,-1.2008;-.5093,-1.9828,-.8198;1.6737,-2.5124,-.3516;.5471,-.9777,1.0223;.958,-.039,1.2723;-.3638,-1.0956,1.4814;-1.2541,1.2629,-2.0677;-2.9845,-.5388,-2.3033;-1.6932,-1.0754,2.157;-2.2252,-1.8536,1.9801;1.471,1.2474,1.5592;.8229,1.9014,1.2262;-2.1915,-.2918,1.7997;2.2818,1.3231,1.0151;-.4995,1.8749,-2.0263;.2655,1.2912,-2.0544;-2.4049,-.1606,-1.6393;-1.7756,-.8594,-1.3897;-.5657,2.7315,.4621;-.5221,2.4976,-.5033;-.6192,3.6878,.5171;3.5807,.9115,-.1666;4.1981,.2984,.2391;3.0587,.3738,-.7725;-2.815,1.0044,.9897;-2.1328,1.6948,.9524;-2.9135,.7042,.0753; -934.26940150 955.96178692 -1890.23118842 -3199.78891751 1309.55772910 -1862.89308489 928.62368339 2.00607966 55.999992803253 55.999992803253 111.999985606506 -59.251712292524 -5.082645435379 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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 955.9617869216 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 1.901e-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 0.027 sec Total time needed 0.042 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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