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 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:.266,-1.7683,-.4298;-.4776,-2.8826,-.7623;1.3023,-2.0639,.4338;.7485,-1.158,-1.6017;-.6191,-.751,.2507;-1.5104,-.4117,-.2221;-.6063,-.6279,1.246;-.3199,2.2309,-1.2151;2.5923,3.0429,1.4125;1.22,.7997,-1.563;-.4358,-.1215,2.736;-.7828,-.6668,3.4434;-2.5662,.1216,-.9506;-2.5209,-.3594,-1.8068;.5656,-.1213,2.8176;-2.2715,1.0436,-1.1056;2.0422,2.2863,1.2004;1.1092,2.5248,1.4622;-1.2515,2.4925,-.9649;-1.4515,3.2987,-1.4445;1.2115,1.7564,-1.4363;1.6717,1.9176,-.5935;-1.9982,-1.4993,-3.077;-2.018,-2.3472,-2.6222;-1.0567,-1.3286,-3.1817;-.4845,2.708,1.7553;-.9174,2.6831,.8835;-.7532,1.902,2.2144;2.1514,-.0839,2.6098;2.3136,-.7812,1.9657;2.2944,.7565,2.1317; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1098.8202935608 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 1.892e-02 Time for diagonalization 0.016 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 0.029 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 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:.266,-1.7683,-.4298;-.4776,-2.8826,-.7623;1.3023,-2.0639,.4338;.7485,-1.158,-1.6017;-.6191,-.751,.2507;-1.5104,-.4117,-.2221;-.6063,-.6279,1.246;-.3199,2.2309,-1.2151;2.5923,3.0429,1.4125;1.22,.7997,-1.563;-.4358,-.1215,2.736;-.7828,-.6668,3.4434;-2.5662,.1216,-.9506;-2.5209,-.3594,-1.8068;.5656,-.1213,2.8176;-2.2715,1.0436,-1.1056;2.0422,2.2863,1.2004;1.1092,2.5248,1.4622;-1.2515,2.4925,-.9649;-1.4515,3.2987,-1.4445;1.2115,1.7564,-1.4363;1.6717,1.9176,-.5935;-1.9982,-1.4993,-3.077;-2.018,-2.3472,-2.6222;-1.0567,-1.3286,-3.1817;-.4845,2.708,1.7553;-.9174,2.6831,.8835;-.7532,1.902,2.2144;2.1514,-.0839,2.6098;2.3136,-.7812,1.9657;2.2944,.7565,2.1317; -1010.56083905 1098.82029356 -2109.38113261 -3590.18463867 1480.80350606 -2014.97383406 1004.41299501 2.00612083 61.000166991849 61.000166991849 122.000333983698 -64.259806064067 -5.532292810951 -69.792098875018 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 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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-11.7298 -11.4124 -11.1132 -10.9291 -10.8174 -10.7832 -10.6665 -10.4219 -10.3995 -10.3513 -10.3031 2.1749 3.0751 3.3371 3.4776 4.4175 4.8530 5.1732 5.6954 5.8255 6.6726 7.1042 7.4347 7.8739 7.9761 8.3527 8.6233 8.7990 8.8525 9.0850 9.3781 9.7711 11.1126 11.4234 13.2124 14.4679 15.1165 20.8771 21.8518 22.2599 22.7543 22.8649 22.9762 23.4599 23.6016 24.0575 24.1636 24.4333 24.7360 24.9010 24.9620 25.9564 26.2988 26.3842 26.5758 26.6915 27.5138 27.5335 27.7522 27.9996 28.3518 28.6834 29.3267 29.6602 30.0203 30.0613 30.3632 30.5093 30.7387 30.9860 31.3807 31.8368 31.9825 32.0876 32.5000 32.5714 32.8661 33.0084 33.2921 33.5202 33.9858 34.3047 34.4839 34.9306 35.0989 35.3911 36.0191 36.5196 36.9037 37.0339 37.2648 37.4998 38.1629 38.5367 39.2703 40.1334 40.8905 41.9386 42.3287 45.3631 45.6352 46.1626 46.6480 46.9597 47.2320 47.5092 47.6251 47.7113 47.7262 47.7705 47.8994 47.9325 48.1442 48.1687 48.2016 48.2341 48.3418 48.3651 48.4155 48.5309 48.6541 48.7524 48.9777 48.9970 49.3268 49.5752 50.1196 50.1661 50.6678 51.2236 51.9971 52.3249 52.4484 52.7356 53.0752 53.2585 53.5946 53.8406 54.1168 55.5344 57.9734 59.9073 64.9233 65.8527 67.0301 67.3132 67.4451 68.2723 69.1828 69.3227 69.3967 69.9482 70.1277 70.3396 72.2374 72.7880 73.3789 73.4886 73.8154 74.8342 75.3846 75.8573 76.4479 80.4127 82.2789 88.8340 89.0533 89.4252 270.4945 686.3767 688.1468 689.7372 692.1559 693.4603 694.1045 695.4947 695.8348 698.4931 890.4710 891.8223 900.0737 -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 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.737807 -0.372706 -0.376608 -0.406843 -0.831087 0.512365 0.507231 0.467870 0.435255 0.459648 -0.887336 0.442199 -0.894776 0.462370 0.471694 0.463841 -0.883758 0.464762 -0.887123 0.435188 -0.889381 0.452335 -0.828954 0.448410 0.447424 -0.880561 0.450830 0.445700 -0.873384 0.449762 0.457823 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 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 4.2622 9.3727 9.3766 9.4068 8.8311 0.4876 0.4928 0.5321 0.5647 0.5404 8.8873 0.5578 8.8948 0.5376 0.5283 0.5362 8.8838 0.5352 8.8871 0.5648 8.8894 0.5477 8.8290 0.5516 0.5526 8.8806 0.5492 0.5543 8.8734 0.5502 0.5422 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7378 -0.3727 -0.3766 -0.4068 -0.8311 0.5124 0.5072 0.4679 0.4353 0.4596 -0.8873 0.4422 -0.8948 0.4624 0.4717 0.4638 -0.8838 0.4648 -0.8871 0.4352 -0.8894 0.4523 -0.8290 0.4484 0.4474 -0.8806 0.4508 0.4457 -0.8734 0.4498 0.4578 3.6148 1.0395 1.0358 1.0008 1.7820 0.7551 0.7701 0.8076 0.7929 0.7991 1.6875 0.7881 1.6852 0.8102 0.8020 0.8052 1.6832 0.8091 1.6800 0.7929 1.6679 0.8142 1.7215 0.7895 0.7929 1.6717 0.8157 0.8087 1.6857 0.7969 0.8097 3.6148 1.0395 1.0358 1.0008 1.7820 0.7551 0.7701 0.8076 0.7929 0.7991 1.6875 0.7881 1.6852 0.8102 0.8020 0.8052 1.6832 0.8091 1.6800 0.7929 1.6679 0.8142 1.7215 0.7895 0.7929 1.6717 0.8157 0.8087 1.6857 0.7969 0.8097 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9830 0.9578 0.8652 0.7122 0.4557 0.5558 0.2929 0.2007 0.6044 0.1977 0.7900 0.7230 0.7836 0.5946 0.6636 0.6719 0.1445 0.2040 0.1303 0.6101 0.1169 0.1270 0.1944 0.7902 0.1163 0.6967 0.7695 0.7655 0.6980 0.7382 0.7545 0.6830 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 7 20 8 16 9 20 10 11 10 14 12 13 12 15 13 22 14 28 15 18 16 17 16 21 16 30 17 25 18 19 18 26 20 21 22 23 22 24 25 26 25 27 28 29 28 30 -0.013700198 -1010.463363385540 -3.92539 3.79373 -0.13166 20.45108 -18.91379 1.53729 5.93545 -5.40850 0.52695 1.63043 4.14421 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 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:.2647,-1.769,-.4259;-.4766,-2.8851,-.7568;1.3016,-2.0624,.4379;.7469,-1.159,-1.5982;-.6216,-.7519,.2527;-1.5115,-.4121,-.2214;-.6084,-.627,1.2478;-.32,2.2323,-1.2167;2.5933,3.04,1.4113;1.2174,.8015,-1.5651;-.4337,-.1215,2.7346;-.7853,-.6656,3.4425;-2.5658,.1209,-.9507;-2.5196,-.3598,-1.8065;.5672,-.13,2.8154;-2.2722,1.043,-1.1058;2.0412,2.2843,1.2;1.1082,2.5263,1.4582;-1.2515,2.4944,-.9646;-1.4535,3.2993,-1.4457;1.2095,1.7582,-1.439;1.6693,1.9186,-.5957;-1.9954,-1.4978,-3.0779;-2.0118,-2.3461,-2.6239;-1.0548,-1.3243,-3.1835;-.4845,2.7093,1.7571;-.9172,2.6872,.8851;-.7552,1.9025,2.2142;2.1546,-.0852,2.6103;2.314,-.7832,1.9661;2.2979,.7541,2.1301; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1098.7778918205 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 1.891e-02 Time for diagonalization 0.016 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 0.028 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 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:.2647,-1.769,-.4259;-.4766,-2.8851,-.7568;1.3016,-2.0624,.4379;.7469,-1.159,-1.5982;-.6216,-.7519,.2527;-1.5115,-.4121,-.2214;-.6084,-.627,1.2478;-.32,2.2323,-1.2167;2.5933,3.04,1.4113;1.2174,.8015,-1.5651;-.4337,-.1215,2.7346;-.7853,-.6656,3.4425;-2.5658,.1209,-.9507;-2.5196,-.3598,-1.8065;.5672,-.13,2.8154;-2.2722,1.043,-1.1058;2.0412,2.2843,1.2;1.1082,2.5263,1.4582;-1.2515,2.4944,-.9646;-1.4535,3.2993,-1.4457;1.2095,1.7582,-1.439;1.6693,1.9186,-.5957;-1.9954,-1.4978,-3.0779;-2.0118,-2.3461,-2.6239;-1.0548,-1.3243,-3.1835;-.4845,2.7093,1.7571;-.9172,2.6872,.8851;-.7552,1.9025,2.2142;2.1546,-.0852,2.6103;2.314,-.7832,1.9661;2.2979,.7541,2.1301; -1010.56082235 1098.77789182 -2109.33871417 -3590.10208618 1480.76337201 -2014.97399755 1004.41317520 2.00612064 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11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:.2617,-1.7713,-.4168;-.4742,-2.8917,-.7439;1.2998,-2.0594,.4479;.7433,-1.1621,-1.5899;-.6279,-.7558,.2575;-1.514,-.4133,-.2194;-.6129,-.6267,1.2527;-.3207,2.2382,-1.2206;2.5945,3.0318,1.4069;1.2094,.8051,-1.5706;-.4316,-.1261,2.7316;-.7835,-.6694,3.4428;-2.565,.1192,-.9511;-2.5171,-.3603,-1.8064;.568,-.1262,2.8156;-2.2747,1.0416,-1.1059;2.0388,2.2788,1.1941;1.1083,2.5198,1.4623;-1.2528,2.5,-.9654;-1.4599,3.3021,-1.4496;1.2029,1.7622,-1.4469;1.6633,1.9213,-.6035;-1.9862,-1.4937,-3.0805;-1.9942,-2.3429,-2.6282;-1.0479,-1.3125,-3.1881;-.4839,2.7158,1.7587;-.9169,2.696,.8871;-.7568,1.9086,2.2144;2.1607,-.0929,2.61;2.3133,-.79,1.9628;2.3034,.7459,2.1283; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1098.6075957019 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 1.888e-02 Time for diagonalization 0.016 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 0.028 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 4 211.8008096 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0.7879 1.6849 0.8100 0.8025 0.8058 1.6829 0.8092 1.6789 0.7934 1.6691 0.8140 1.7214 0.7892 0.7932 1.6728 0.8158 0.8087 1.6862 0.7973 0.8102 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.9843 0.9558 0.8653 0.7143 0.4559 0.5533 0.2921 0.2019 0.6036 0.1984 0.7902 0.7240 0.7833 0.5951 0.6638 0.6729 0.1442 0.2038 0.1298 0.6106 0.1170 0.1258 0.1940 0.7906 0.1160 0.6965 0.7693 0.7661 0.6984 0.7396 0.7536 0.6848 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 7 20 8 16 9 20 10 11 10 14 12 13 12 15 13 22 14 28 15 18 16 17 16 21 16 30 17 25 18 19 18 26 20 21 22 23 22 24 25 26 25 27 28 29 28 30 -0.013684549 -1010.463421533096 -3.91278 3.76670 -0.14609 20.48617 -18.93676 1.54940 5.80428 -5.28905 0.51523 1.63935 4.16688 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 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:.2615,-1.7715,-.4166;-.4746,-2.8916,-.7443;1.3002,-2.0603,.4475;.7429,-1.1621,-1.5898;-.6279,-.7568,.259;-1.5139,-.413,-.2179;-.6113,-.6271,1.2545;-.3223,2.2391,-1.2203;2.5951,3.0305,1.4048;1.2078,.8049,-1.5708;-.4323,-.1254,2.7335;-.7837,-.6698,3.4425;-2.5651,.1197,-.951;-2.5169,-.3601,-1.8067;.5676,-.1284,2.8163;-2.2749,1.0422,-1.1057;2.0391,2.2778,1.193;1.1085,2.5209,1.4587;-1.2542,2.5011,-.9654;-1.4607,3.3032,-1.4495;1.2011,1.7621,-1.4471;1.6625,1.9213,-.6043;-1.9837,-1.4933,-3.0806;-1.991,-2.3425,-2.628;-1.0453,-1.3109,-3.1878;-.4835,2.7164,1.7583;-.9171,2.6965,.8869;-.7565,1.9097,2.2143;2.1604,-.0936,2.6104;2.3131,-.7914,1.9641;2.3021,.7445,2.1277; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1098.5594890186 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 1.891e-02 Time for diagonalization 0.016 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.017 sec Total time needed 0.034 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 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:.2615,-1.7715,-.4166;-.4746,-2.8916,-.7443;1.3002,-2.0603,.4475;.7429,-1.1621,-1.5898;-.6279,-.7568,.259;-1.5139,-.413,-.2179;-.6113,-.6271,1.2545;-.3223,2.2391,-1.2203;2.5951,3.0305,1.4048;1.2078,.8049,-1.5708;-.4323,-.1254,2.7335;-.7837,-.6698,3.4425;-2.5651,.1197,-.951;-2.5169,-.3601,-1.8067;.5676,-.1284,2.8163;-2.2749,1.0422,-1.1057;2.0391,2.2778,1.193;1.1085,2.5209,1.4587;-1.2542,2.5011,-.9654;-1.4607,3.3032,-1.4495;1.2011,1.7621,-1.4471;1.6625,1.9213,-.6043;-1.9837,-1.4933,-3.0806;-1.991,-2.3425,-2.628;-1.0453,-1.3109,-3.1878;-.4835,2.7164,1.7583;-.9171,2.6965,.8869;-.7565,1.9097,2.2143;2.1604,-.0936,2.6104;2.3131,-.7914,1.9641;2.3021,.7445,2.1277; -1010.56071406 1098.55948902 -2109.12020308 -3589.66747794 1480.54727486 -2014.97365719 1004.41294314 2.00612076 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-11.7361 -11.4043 -11.1292 -10.9159 -10.8108 -10.7753 -10.6715 -10.4208 -10.4042 -10.3517 -10.3181 2.1668 3.0654 3.3250 3.4740 4.4321 4.8443 5.1426 5.6928 5.8255 6.6854 7.1058 7.4151 7.8580 7.9776 8.3487 8.6200 8.7707 8.8461 9.0759 9.3815 9.8131 11.1250 11.4396 13.2204 14.4637 15.1195 20.8627 21.8331 22.2514 22.7601 22.8502 22.9912 23.4664 23.5832 24.0526 24.1672 24.4296 24.7165 24.8895 24.9745 25.9643 26.3078 26.3879 26.5896 26.6941 27.5049 27.5354 27.7654 27.9874 28.3155 28.6608 29.3252 29.6681 29.9933 30.0615 30.3355 30.5047 30.7191 30.9738 31.3617 31.8268 31.9864 32.0557 32.4963 32.5655 32.8587 32.9945 33.2926 33.5254 33.9841 34.3032 34.4789 34.9272 35.0941 35.3817 36.0170 36.5301 36.9041 37.0282 37.2517 37.4995 38.1704 38.5186 39.3030 40.1761 40.9178 41.9770 42.3757 45.3574 45.6483 46.2142 46.6534 46.9427 47.2332 47.5076 47.6222 47.7052 47.7281 47.7627 47.9046 47.9413 48.1277 48.1608 48.1969 48.2236 48.3290 48.3644 48.4182 48.5249 48.6482 48.7514 48.9862 49.0081 49.3327 49.5691 50.1142 50.1714 50.6852 51.2267 51.9727 52.2959 52.4259 52.7488 53.0900 53.2588 53.6089 53.8383 54.1199 55.5342 57.9489 59.9688 64.9272 65.8831 66.9624 67.3240 67.4187 68.2053 69.0963 69.3272 69.3623 69.9307 70.0903 70.3640 72.2494 72.7515 73.3287 73.4486 73.8153 74.7629 75.3840 75.9248 76.6161 80.5648 82.3214 88.8788 89.0325 89.4056 270.5304 686.3765 688.1428 689.7098 692.1064 693.4566 694.1181 695.4822 695.8179 698.5371 890.4674 891.8178 900.0594 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 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.736855 -0.372017 -0.377239 -0.407231 -0.831219 0.512865 0.508107 0.467642 0.435039 0.459237 -0.886795 0.442593 -0.894577 0.462561 0.471749 0.463428 -0.883587 0.464626 -0.887534 0.434633 -0.888529 0.452468 -0.828984 0.448762 0.446851 -0.879401 0.450757 0.445242 -0.873110 0.449758 0.457048 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 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 4.2631 9.3720 9.3772 9.4072 8.8312 0.4871 0.4919 0.5324 0.5650 0.5408 8.8868 0.5574 8.8946 0.5374 0.5283 0.5366 8.8836 0.5354 8.8875 0.5654 8.8885 0.5475 8.8290 0.5512 0.5531 8.8794 0.5492 0.5548 8.8731 0.5502 0.5430 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7369 -0.3720 -0.3772 -0.4072 -0.8312 0.5129 0.5081 0.4676 0.4350 0.4592 -0.8868 0.4426 -0.8946 0.4626 0.4717 0.4634 -0.8836 0.4646 -0.8875 0.4346 -0.8885 0.4525 -0.8290 0.4488 0.4469 -0.8794 0.4508 0.4452 -0.8731 0.4498 0.4570 3.6159 1.0403 1.0351 1.0000 1.7814 0.7546 0.7687 0.8074 0.7930 0.7993 1.6879 0.7878 1.6850 0.8101 0.8026 0.8058 1.6830 0.8092 1.6788 0.7934 1.6690 0.8141 1.7213 0.7892 0.7933 1.6728 0.8158 0.8086 1.6863 0.7973 0.8101 3.6159 1.0403 1.0351 1.0000 1.7814 0.7546 0.7687 0.8074 0.7930 0.7993 1.6879 0.7878 1.6850 0.8101 0.8026 0.8058 1.6830 0.8092 1.6788 0.7934 1.6690 0.8141 1.7213 0.7892 0.7933 1.6728 0.8158 0.8086 1.6863 0.7973 0.8101 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.9842 0.9556 0.8651 0.7144 0.4559 0.5529 0.2920 0.2023 0.6036 0.1983 0.7902 0.7239 0.7833 0.5952 0.6639 0.6729 0.1442 0.2038 0.1298 0.6107 0.1171 0.1257 0.1939 0.7906 0.1160 0.6965 0.7692 0.7660 0.6985 0.7397 0.7536 0.6849 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 7 20 8 16 9 20 10 11 10 14 12 13 12 15 13 22 14 28 15 18 16 17 16 21 16 30 17 25 18 19 18 26 20 21 22 23 22 24 25 26 25 27 28 29 28 30 -0.013683795 -1010.463434920898 -3.90928 3.76625 -0.14303 20.48837 -18.93805 1.55032 5.80223 -5.28781 0.51442 1.63969 4.16775 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 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:.2608,-1.7722,-.4151;-.4749,-2.8919,-.7456;1.3,-2.0622,.4485;.7427,-1.1613,-1.5877;-.6296,-.7602,.2627;-1.5145,-.4144,-.2156;-.6106,-.6278,1.2589;-.328,2.2405,-1.221;2.5971,3.0261,1.3983;1.2016,.8044,-1.5724;-.4324,-.1249,2.7372;-.7839,-.6711,3.4424;-2.565,.1211,-.9505;-2.514,-.3586,-1.8068;.5678,-.1331,2.8195;-2.275,1.0441,-1.1043;2.0398,2.2743,1.1872;1.1105,2.5199,1.454;-1.2584,2.5046,-.9645;-1.4643,3.306,-1.4495;1.1956,1.7616,-1.4485;1.6596,1.9205,-.6072;-1.9754,-1.4915,-3.0806;-1.98,-2.3403,-2.6272;-1.0372,-1.3049,-3.1863;-.4817,2.719,1.7563;-.9178,2.7002,.886;-.7578,1.9152,2.2143;2.1598,-.0957,2.6108;2.3117,-.796,1.967;2.3009,.7404,2.1256; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1098.5345469562 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 1.894e-02 Time for diagonalization 0.016 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.013 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 4 211.8008096 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H O H O H H H O H O H O H O H H O H H O H H 4.2626 9.3721 9.3775 9.4073 8.8312 0.4872 0.4920 0.5323 0.5650 0.5409 8.8867 0.5574 8.8944 0.5377 0.5283 0.5366 8.8834 0.5353 8.8875 0.5652 8.8889 0.5474 8.8291 0.5511 0.5533 8.8793 0.5491 0.5548 8.8731 0.5502 0.5428 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7374 -0.3721 -0.3775 -0.4073 -0.8312 0.5128 0.5080 0.4677 0.4350 0.4591 -0.8867 0.4426 -0.8944 0.4623 0.4717 0.4634 -0.8834 0.4647 -0.8875 0.4348 -0.8889 0.4526 -0.8291 0.4489 0.4467 -0.8793 0.4509 0.4452 -0.8731 0.4498 0.4572 3.6151 1.0402 1.0348 1.0002 1.7815 0.7547 0.7689 0.8075 0.7930 0.7995 1.6880 0.7877 1.6853 0.8102 0.8025 0.8058 1.6833 0.8091 1.6790 0.7932 1.6685 0.8140 1.7212 0.7893 0.7936 1.6727 0.8156 0.8084 1.6862 0.7972 0.8100 3.6151 1.0402 1.0348 1.0002 1.7815 0.7547 0.7689 0.8075 0.7930 0.7995 1.6880 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13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:.2599,-1.773,-.4132;-.4751,-2.8927,-.7457;1.2989,-2.0637,.4505;.7424,-1.1604,-1.5848;-.6313,-.7626,.2653;-1.5148,-.4147,-.2135;-.6109,-.628,1.2612;-.3303,2.2442,-1.2202;2.5988,3.0223,1.3935;1.1972,.8038,-1.5733;-.4326,-.1259,2.7384;-.7826,-.6741,3.4432;-2.5644,.1208,-.9506;-2.5116,-.3577,-1.8073;.5676,-.1304,2.8209;-2.2756,1.0445,-1.1028;2.0401,2.2709,1.1847;1.1109,2.5204,1.4479;-1.2614,2.506,-.9644;-1.4686,3.3074,-1.4491;1.1919,1.761,-1.4503;1.6565,1.9201,-.6092;-1.969,-1.489,-3.0808;-1.9721,-2.3379,-2.6274;-1.0312,-1.3008,-3.1861;-.4808,2.7215,1.7554;-.9176,2.7029,.8855;-.7581,1.9185,2.2142;2.1595,-.0987,2.611;2.3103,-.7997,1.9678;2.3012,.7368,2.1248; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1098.5873587287 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 1.894e-02 Time for diagonalization 0.015 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.021 sec Total time needed 0.038 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 4 211.8008096 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12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:.2587,-1.774,-.4099;-.4749,-2.8938,-.7451;1.2969,-2.0656,.4544;.7425,-1.159,-1.5799;-.634,-.7655,.2687;-1.5155,-.4153,-.2108;-.6122,-.6276,1.2639;-.3348,2.245,-1.2214;2.6002,3.0186,1.3874;1.1914,.8035,-1.5755;-.4322,-.1258,2.7394;-.7824,-.6763,3.4438;-2.5633,.1204,-.9504;-2.5084,-.3568,-1.8073;.5681,-.1316,2.8204;-2.2757,1.0446,-1.1013;2.0402,2.2677,1.1796;1.1125,2.5165,1.4484;-1.265,2.5082,-.9633;-1.4734,3.3087,-1.4492;1.1871,1.7608,-1.453;1.653,1.9195,-.6125;-1.9609,-1.4849,-3.0815;-1.9625,-2.3338,-2.6281;-1.0235,-1.2953,-3.1857;-.4796,2.7252,1.7538;-.9175,2.706,.8845;-.7581,1.9237,2.2145;2.1599,-.1009,2.6108;2.3092,-.8035,1.9689;2.3018,.7333,2.1224; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1098.6942966793 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 1.894e-02 Time for diagonalization 0.017 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 0.032 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 4 211.8008096 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13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:.2585,-1.7748,-.4075;-.4739,-2.8948,-.7447;1.2949,-2.0664,.4586;.7441,-1.1587,-1.5763;-.6364,-.7677,.2701;-1.5169,-.418,-.2112;-.6147,-.6274,1.265;-.3373,2.2447,-1.2224;2.6015,3.0159,1.3836;1.1879,.803,-1.5763;-.4316,-.1257,2.7398;-.7816,-.6763,3.444;-2.5634,.1209,-.9503;-2.5062,-.3557,-1.8074;.5686,-.1312,2.8211;-2.2759,1.0452,-1.1001;2.0402,2.2656,1.1772;1.1132,2.516,1.4467;-1.2665,2.509,-.9618;-1.4762,3.3088,-1.4483;1.1843,1.7605,-1.4544;1.6513,1.9189,-.6144;-1.9566,-1.4824,-3.0829;-1.9571,-2.3313,-2.6294;-1.0194,-1.2907,-3.1852;-.4785,2.7262,1.7535;-.9179,2.7082,.8849;-.7585,1.9255,2.2147;2.1599,-.1022,2.6098;2.3087,-.805,1.9681;2.3027,.7318,2.1213; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1098.7668875354 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 1.893e-02 Time for diagonalization 0.015 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 0.039 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 4 211.8008096 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H O H O H H H O H O H O H O H H O H H O H H 4.2624 9.3720 9.3772 9.4075 8.8312 0.4871 0.4918 0.5324 0.5650 0.5411 8.8866 0.5575 8.8947 0.5378 0.5283 0.5367 8.8832 0.5354 8.8874 0.5651 8.8894 0.5475 8.8293 0.5509 0.5537 8.8789 0.5490 0.5551 8.8731 0.5499 0.5430 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7376 -0.3720 -0.3772 -0.4075 -0.8312 0.5129 0.5082 0.4676 0.4350 0.4589 -0.8866 0.4425 -0.8947 0.4622 0.4717 0.4633 -0.8832 0.4646 -0.8874 0.4349 -0.8894 0.4525 -0.8293 0.4491 0.4463 -0.8789 0.4510 0.4449 -0.8731 0.4501 0.4570 3.6146 1.0403 1.0352 1.0003 1.7809 0.7548 0.7688 0.8075 0.7930 0.7999 1.6877 0.7878 1.6848 0.8103 0.8026 0.8060 1.6836 0.8092 1.6794 0.7932 1.6680 0.8141 1.7210 0.7893 0.7940 1.6729 0.8155 0.8082 1.6865 0.7972 0.8100 3.6146 1.0403 1.0352 1.0003 1.7809 0.7548 0.7688 0.8075 0.7930 0.7999 1.6877 0.7878 1.6848 0.8103 0.8026 0.8060 1.6836 0.8092 1.6794 0.7932 1.6680 0.8141 1.7210 0.7893 0.7940 1.6729 0.8155 0.8082 1.6865 0.7972 0.8100 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.9833 0.9550 0.8633 0.7157 0.4564 0.5510 0.2917 0.2043 0.6037 0.1983 0.7902 0.7234 0.7834 0.5953 0.6643 0.6726 0.1441 0.2037 0.1303 0.6117 0.1178 0.1246 0.1929 0.7903 0.1162 0.6959 0.7683 0.7662 0.6980 0.7417 0.7528 0.6858 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 7 20 8 16 9 20 10 11 10 14 12 13 12 15 13 22 14 28 15 18 16 17 16 21 16 30 17 25 18 19 18 26 20 21 22 23 22 24 25 26 25 27 28 29 28 30 -0.013684507 -1010.463465585766 -3.88773 3.75756 -0.13016 20.51982 -18.95474 1.56509 5.72718 -5.20752 0.51966 1.65423 4.20472 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 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:.2578,-1.7757,-.4051;-.4736,-2.8957,-.7447;1.2927,-2.068,.4625;.7453,-1.1583,-1.5725;-.6387,-.7699,.272;-1.5183,-.4189,-.21;-.6158,-.6274,1.2668;-.3386,2.2465,-1.2218;2.6026,3.014,1.3802;1.1847,.8019,-1.5766;-.4313,-.1247,2.7406;-.781,-.6752,3.4445;-2.5637,.1205,-.9507;-2.5047,-.3544,-1.8086;.5692,-.1317,2.821;-2.2767,1.0454,-1.0985;2.0405,2.2643,1.1745;1.1141,2.515,1.4458;-1.2682,2.509,-.961;-1.4794,3.3086,-1.4472;1.1816,1.7595,-1.456;1.6494,1.9184,-.6165;-1.952,-1.4796,-3.0842;-1.952,-2.3293,-2.6322;-1.0148,-1.2868,-3.1856;-.4773,2.7269,1.7533;-.9173,2.7089,.8849;-.7581,1.9269,2.2151;2.1602,-.1025,2.6088;2.3078,-.8062,1.9677;2.3029,.7307,2.1192; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1098.8323894489 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 1.894e-02 Time for diagonalization 0.019 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 0.032 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 4 211.8008096 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11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 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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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1098.8323894489 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 1.894e-02 Time for diagonalization 0.016 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 0.029 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 4 211.8008096 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