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:-.7745,-.4633,-.9366;-1.8953,-.1027,-1.6755;-.2954,-1.6992,-1.2898;.2462,.5148,-1.1611;-1.1294,-.4743,.5119;-.3728,-.8487,1.1925;-1.5321,.3888,.8689;1.0541,3.3981,0;-4.2367,2.1315,-1.048;-2.0231,1.8005,1.2907;-1.2411,2.3653,1.2951;.624,-1.2694,2.0094;1.2962,-.5659,2.0574;-2.5675,2.1077,.5328;1.0777,-2.038,1.5629;.7829,2.5991,.4564;.5503,1.9538,-.2352;-3.2968,2.3238,-1.0482;-2.8835,1.5789,-1.5047;1.8812,-3.0781,.5596;1.229,-3.3633,-.0851;2.4477,-2.4438,.0728;3.1254,-.9354,-.6584;2.4317,-.6483,-1.2581;3.0944,-.3018,.072;2.4998,.818,1.6296;3.0933,1.1574,2.3016;1.9696,1.5718,1.3022; 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 950.8748705797 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 1.807e-02 Time for diagonalization 0.013 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 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 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:-.7745,-.4633,-.9366;-1.8953,-.1027,-1.6755;-.2954,-1.6992,-1.2898;.2462,.5148,-1.1611;-1.1294,-.4743,.5119;-.3728,-.8487,1.1925;-1.5321,.3888,.8689;1.0541,3.3981,0;-4.2367,2.1315,-1.048;-2.0231,1.8005,1.2907;-1.2411,2.3653,1.2951;.624,-1.2694,2.0094;1.2962,-.5659,2.0574;-2.5675,2.1077,.5328;1.0777,-2.038,1.5629;.7829,2.5991,.4564;.5503,1.9538,-.2352;-3.2968,2.3238,-1.0482;-2.8835,1.5789,-1.5047;1.8812,-3.0781,.5596;1.229,-3.3633,-.0851;2.4477,-2.4438,.0728;3.1254,-.9354,-.6584;2.4317,-.6483,-1.2581;3.0944,-.3018,.072;2.4998,.818,1.6296;3.0933,1.1574,2.3016;1.9696,1.5718,1.3022; -934.26601191 950.87487058 -1885.14088249 -3189.52859416 1304.38771168 -1862.88135363 928.61534173 2.00608505 55.999969193286 55.999969193286 111.999938386573 -59.247293885164 -5.080620759829 -64.327914644993 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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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -682.1237 -681.7882 -681.5709 -531.5423 -531.2612 -531.1005 -530.8995 -530.6813 -530.5773 -530.3448 -530.1591 -192.4099 -35.8359 -34.5988 -34.4569 -31.6071 -31.4896 -31.1481 -30.9957 -30.6418 -30.4502 -30.2896 -29.9153 -17.9498 -17.5761 -17.4817 -17.1426 -16.8556 -16.5230 -16.4332 -16.1932 -16.1012 -15.9699 -15.4500 -15.1244 -13.9277 -13.7825 -13.3226 -13.1965 -13.0380 -12.8045 -12.5692 -12.5504 -12.3787 -12.2351 -11.9476 -11.7813 -11.6483 -11.4613 -11.3035 -11.0357 -10.6786 -10.4501 -10.3487 -10.1653 -9.8308 1.9626 2.9752 3.2875 3.7281 4.6530 4.8247 5.6638 5.7959 6.4641 6.6196 7.3421 7.3951 7.9911 8.2622 8.4205 8.7842 9.0198 9.1433 10.0235 10.8099 11.7218 12.7881 14.2716 14.9890 21.1851 21.8794 22.3723 22.7645 22.9146 23.2324 23.7981 24.2982 24.5281 24.7134 24.9503 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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 0.739905 -0.379239 -0.363839 -0.426859 -0.806857 0.522005 0.503888 0.439448 0.432487 -0.874998 0.439070 -0.901692 0.453597 0.458177 0.471168 -0.870785 0.472329 -0.848829 0.461564 -0.861191 0.435492 0.453131 -0.855171 0.439172 0.439880 -0.871185 0.438069 0.461262 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 4.2601 9.3792 9.3638 9.4269 8.8069 0.4780 0.4961 0.5606 0.5675 8.8750 0.5609 8.9017 0.5464 0.5418 0.5288 8.8708 0.5277 8.8488 0.5384 8.8612 0.5645 0.5469 8.8552 0.5608 0.5601 8.8712 0.5619 0.5387 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 0.7399 -0.3792 -0.3638 -0.4269 -0.8069 0.5220 0.5039 0.4394 0.4325 -0.8750 0.4391 -0.9017 0.4536 0.4582 0.4712 -0.8708 0.4723 -0.8488 0.4616 -0.8612 0.4355 0.4531 -0.8552 0.4392 0.4399 -0.8712 0.4381 0.4613 3.5993 1.0381 1.0456 0.9793 1.8208 0.7407 0.7718 0.7901 0.7944 1.6901 0.8106 1.6750 0.8131 0.8137 0.8078 1.6845 0.7914 1.6890 0.7952 1.6932 0.7987 0.8167 1.6818 0.7995 0.8186 1.6851 0.7908 0.8064 3.5993 1.0381 1.0456 0.9793 1.8208 0.7407 0.7718 0.7901 0.7944 1.6901 0.8106 1.6750 0.8131 0.8137 0.8078 1.6845 0.7914 1.6890 0.7952 1.6932 0.7987 0.8167 1.6818 0.7995 0.8186 1.6851 0.7908 0.8064 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9281 0.9918 0.8030 0.7732 0.1113 0.4430 0.5426 0.2920 0.2203 0.7890 0.7954 0.7510 0.6644 0.6964 0.6154 0.1119 0.1488 0.1907 0.6706 0.1353 0.7176 0.7836 0.6785 0.1377 0.7741 0.7312 0.7884 0.6685 0 1 0 2 0 3 0 4 3 16 4 5 4 6 5 11 6 9 7 15 8 17 9 10 9 13 11 12 11 14 12 25 13 17 14 19 15 16 15 27 17 18 19 20 19 21 21 22 22 23 22 24 25 26 25 27 -0.011858000 -934.178422572534 7.52370 -7.21671 0.30699 7.30923 -4.95169 2.35753 11.57907 -11.28101 0.29806 2.39605 6.09027 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:-.774,-.4629,-.9374;-1.895,-.1021,-1.6759;-.2955,-1.699,-1.2898;.2471,.5148,-1.1628;-1.1287,-.4728,.511;-.373,-.8489,1.1915;-1.5318,.3902,.8683;1.055,3.3981,-.0023;-4.2377,2.1296,-1.0461;-2.0224,1.8015,1.2912;-1.2405,2.3665,1.2952;.6233,-1.27,2.0095;1.2951,-.566,2.0586;-2.5673,2.1089,.5339;1.0789,-2.039,1.5645;.784,2.599,.4544;.5492,1.9541,-.237;-3.2982,2.3233,-1.0471;-2.8844,1.5796,-1.5048;1.882,-3.0782,.5593;1.2298,-3.3647,-.086;2.4481,-2.4435,.0726;3.126,-.9354,-.6579;2.4318,-.649,-1.2577;3.0948,-.3018,.0725;2.5003,.8177,1.629;3.0919,1.1568,2.3029;1.9665,1.5705,1.3053; 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 950.8053426789 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 1.807e-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 0.014 sec Total time needed 0.028 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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15 16 15 27 17 18 19 20 19 21 21 22 22 23 22 24 25 26 25 27 -0.011855866 -934.178416323414 7.51533 -7.21528 0.30005 7.30438 -4.94918 2.35521 11.58950 -11.28598 0.30351 2.39356 6.08396 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:-.7736,-.4624,-.9381;-1.8947,-.1015,-1.6764;-.2957,-1.6989,-1.2896;.2479,.5147,-1.1647;-1.1278,-.471,.5103;-.3732,-.8488,1.1909;-1.531,.392,.8678;1.0555,3.3976,-.0027;-4.2392,2.1275,-1.0436;-2.0211,1.8029,1.2916;-1.2392,2.368,1.2941;.6222,-1.2716,2.0097;1.2942,-.5679,2.0594;-2.5671,2.1099,.535;1.0779,-2.0406,1.5644;.7823,2.5987,.4532;.5508,1.9535,-.239;-3.3001,2.3231,-1.0458;-2.8855,1.5803,-1.5042;1.8833,-3.0785,.5593;1.2313,-3.3658,-.0863;2.4489,-2.4431,.0731;3.1263,-.9353,-.6568;2.4323,-.6491,-1.2573;3.0949,-.3014,.0733;2.498,.8172,1.6311;3.0899,1.1573,2.3042;1.9679,1.5704,1.3023; 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 950.7681585679 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 1.807e-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 0.012 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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12 11 14 12 25 13 17 14 19 15 16 15 27 17 18 19 20 19 21 21 22 22 23 22 24 25 26 25 27 -0.011854607 -934.178420608707 7.51718 -7.21147 0.30571 7.30075 -4.94642 2.35433 11.59234 -11.29212 0.30022 2.39301 6.08254 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:-.7731,-.4617,-.9386;-1.894,-.1007,-1.677;-.2955,-1.6985,-1.2893;.249,.5147,-1.1662;-1.1267,-.4691,.51;-.3734,-.8483,1.1907;-1.5294,.394,.8678;1.0567,3.3972,-.0052;-4.2411,2.1253,-1.0409;-2.0202,1.8042,1.2916;-1.2381,2.369,1.2928;.6213,-1.2734,2.0095;1.2936,-.5701,2.0594;-2.5671,2.1107,.5355;1.0761,-2.0417,1.5628;.7829,2.5989,.4513;.5511,1.9534,-.2406;-3.3025,2.3232,-1.0448;-2.8869,1.5808,-1.5029;1.8844,-3.0792,.5596;1.2334,-3.3664,-.0863;2.4498,-2.4429,.074;3.1265,-.9352,-.6563;2.4328,-.6486,-1.2565;3.0949,-.302,.0743;2.4967,.8168,1.6319;3.0878,1.1573,2.3055;1.9664,1.5697,1.3028; 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 950.7299124180 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 1.807e-02 Time for diagonalization 0.013 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 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 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:-.7731,-.4617,-.9386;-1.894,-.1007,-1.677;-.2955,-1.6985,-1.2893;.249,.5147,-1.1662;-1.1267,-.4691,.51;-.3734,-.8483,1.1907;-1.5294,.394,.8678;1.0567,3.3972,-.0052;-4.2411,2.1253,-1.0409;-2.0202,1.8042,1.2916;-1.2381,2.369,1.2928;.6213,-1.2734,2.0095;1.2936,-.5701,2.0594;-2.5671,2.1107,.5355;1.0761,-2.0417,1.5628;.7829,2.5989,.4513;.5511,1.9534,-.2406;-3.3025,2.3232,-1.0448;-2.8869,1.5808,-1.5029;1.8844,-3.0792,.5596;1.2334,-3.3664,-.0863;2.4498,-2.4429,.074;3.1265,-.9352,-.6563;2.4328,-.6486,-1.2565;3.0949,-.302,.0743;2.4967,.8168,1.6319;3.0878,1.1573,2.3055;1.9664,1.5697,1.3028; -934.26597258 950.72991242 -1884.99588500 -3189.24087814 1304.24499314 -1862.87785560 928.61188302 2.00608875 55.999969726572 55.999969726572 111.999939453145 -59.246901240686 -5.080552432211 -64.327453672897 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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 0.740034 -0.379225 -0.363721 -0.427047 -0.807011 0.522076 0.503888 0.439392 0.432488 -0.874889 0.439211 -0.901525 0.453420 0.458162 0.471099 -0.870901 0.472383 -0.848689 0.461433 -0.861167 0.435321 0.453156 -0.855149 0.439230 0.439938 -0.871113 0.438028 0.461179 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 4.2600 9.3792 9.3637 9.4270 8.8070 0.4779 0.4961 0.5606 0.5675 8.8749 0.5608 8.9015 0.5466 0.5418 0.5289 8.8709 0.5276 8.8487 0.5386 8.8612 0.5647 0.5468 8.8551 0.5608 0.5601 8.8711 0.5620 0.5388 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 0.7400 -0.3792 -0.3637 -0.4270 -0.8070 0.5221 0.5039 0.4394 0.4325 -0.8749 0.4392 -0.9015 0.4534 0.4582 0.4711 -0.8709 0.4724 -0.8487 0.4614 -0.8612 0.4353 0.4532 -0.8551 0.4392 0.4399 -0.8711 0.4380 0.4612 3.5991 1.0381 1.0458 0.9791 1.8205 0.7408 0.7719 0.7901 0.7944 1.6904 0.8106 1.6753 0.8131 0.8137 0.8078 1.6844 0.7914 1.6891 0.7952 1.6931 0.7988 0.8167 1.6819 0.7995 0.8185 1.6850 0.7908 0.8065 3.5991 1.0381 1.0458 0.9791 1.8205 0.7408 0.7719 0.7901 0.7944 1.6904 0.8106 1.6753 0.8131 0.8137 0.8078 1.6844 0.7914 1.6891 0.7952 1.6931 0.7988 0.8167 1.6819 0.7995 0.8185 1.6850 0.7908 0.8065 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.9284 0.9921 0.8026 0.7732 0.1115 0.4432 0.5421 0.2919 0.2207 0.7890 0.7954 0.7508 0.6646 0.6969 0.6156 0.1115 0.1485 0.1906 0.6704 0.1350 0.7180 0.7839 0.6782 0.1380 0.7740 0.7311 0.7884 0.6689 0 1 0 2 0 3 0 4 3 16 4 5 4 6 5 11 6 9 7 15 8 17 9 10 9 13 11 12 11 14 12 25 13 17 14 19 15 16 15 27 17 18 19 20 19 21 21 22 22 23 22 24 25 26 25 27 -0.011854336 -934.178424888552 7.51167 -7.20730 0.30437 7.29461 -4.94226 2.35235 11.59768 -11.29643 0.30126 2.39102 6.07748 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:-.7731,-.4617,-.9386;-1.894,-.1007,-1.677;-.2955,-1.6985,-1.2893;.249,.5147,-1.1662;-1.1267,-.4691,.51;-.3734,-.8483,1.1907;-1.5294,.394,.8678;1.0567,3.3972,-.0052;-4.2411,2.1253,-1.0409;-2.0202,1.8042,1.2916;-1.2381,2.369,1.2928;.6213,-1.2734,2.0095;1.2936,-.5701,2.0594;-2.5671,2.1107,.5355;1.0761,-2.0417,1.5628;.7829,2.5989,.4513;.5511,1.9534,-.2406;-3.3025,2.3232,-1.0448;-2.8869,1.5808,-1.5029;1.8844,-3.0792,.5596;1.2334,-3.3664,-.0863;2.4498,-2.4429,.074;3.1265,-.9352,-.6563;2.4328,-.6486,-1.2565;3.0949,-.302,.0743;2.4967,.8168,1.6319;3.0878,1.1573,2.3055;1.9664,1.5697,1.3028; 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 950.7299124180 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 1.807e-02 Time for diagonalization 0.013 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.027 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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