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:1.1423,-.8362,.8869;.2263,-.9063,1.9348;2.4328,-.7135,1.3319;1.0091,-1.9772,.0706;.8088,.3954,.0901;-.193,.6845,.0028;1.361,.5531,-.7746;-2.5135,-1.6387,.4509;.4248,.66,-4.6459;-.589,-2.3915,-.6291;2.129,.7326,-1.9986;1.5665,.4818,-2.7879;-1.5617,1.1238,-.0641;-1.584,1.9426,.4974;2.8829,.1355,-1.9951;-2.1036,.4385,.4039;.5384,.0403,-3.9236;-.3538,-.0649,-3.5035;-2.743,-.9688,1.115;-2.1347,-1.1347,1.8409;-1.5058,-2.4851,-.9389;-1.6171,-3.4048,-1.1882;-1.2984,3.1016,1.6592;-1.113,4.0063,1.4034;-.5176,2.7887,2.1627;-1.7777,-.1999,-2.6724;-1.7889,-1.052,-2.2102;-1.8569,.461,-1.9708;.8896,2.0084,2.9122;.6235,1.1138,3.1465;1.5864,1.8707,2.2637; 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 1085.9777380708 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 1.721e-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 0.033 sec Total time needed 0.050 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:1.1423,-.8362,.8869;.2263,-.9063,1.9348;2.4328,-.7135,1.3319;1.0091,-1.9772,.0706;.8088,.3954,.0901;-.193,.6845,.0028;1.361,.5531,-.7746;-2.5135,-1.6387,.4509;.4248,.66,-4.6459;-.589,-2.3915,-.6291;2.129,.7326,-1.9986;1.5665,.4818,-2.7879;-1.5617,1.1238,-.0641;-1.584,1.9426,.4974;2.8829,.1355,-1.9951;-2.1036,.4385,.4039;.5384,.0403,-3.9236;-.3538,-.0649,-3.5035;-2.743,-.9688,1.115;-2.1347,-1.1347,1.8409;-1.5058,-2.4851,-.9389;-1.6171,-3.4048,-1.1882;-1.2984,3.1016,1.6592;-1.113,4.0063,1.4034;-.5176,2.7887,2.1627;-1.7777,-.1999,-2.6724;-1.7889,-1.052,-2.2102;-1.8569,.461,-1.9708;.8896,2.0084,2.9122;.6235,1.1138,3.1465;1.5864,1.8707,2.2637; -1010.55046963 1085.97773807 -2096.52820770 -3564.67591587 1468.14770817 -2015.00183541 1004.45136578 2.00607207 61.000057938148 61.000057938148 122.000115876296 -64.265636150420 -5.529969144522 -69.795605294942 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 2.0000 2.0000 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-11.2521 -10.9990 -10.7206 -10.5132 -10.5045 -10.3176 -10.2746 -10.2381 -10.0991 2.2575 2.9928 3.2727 3.9502 4.1355 4.2329 4.8986 5.6419 6.0121 6.4543 7.0361 7.2918 7.6251 8.0204 8.2315 8.4175 8.7331 9.3780 9.6167 9.7985 10.2029 11.1783 11.4015 13.1628 14.2060 15.1233 20.8891 22.2561 22.3424 22.8222 22.9596 23.2959 23.3660 23.7108 23.8556 24.3279 24.5397 24.9591 25.0448 25.3004 25.4546 25.8096 26.1137 26.5283 26.9344 27.2026 27.3063 27.7143 28.2241 28.5293 28.7485 28.9461 29.3826 29.6559 29.8681 30.3096 30.4483 30.7308 31.0067 31.3037 31.4497 31.8665 32.1847 32.5022 32.7714 32.8608 33.1780 33.4048 33.4403 33.8609 34.1299 34.2869 34.5444 34.8507 35.5197 35.7648 36.1814 36.3305 36.6683 36.9183 37.4636 37.9377 38.0535 39.1908 39.4236 41.0156 41.9549 42.3186 45.3035 45.7730 46.1268 46.8403 47.0360 47.3393 47.4835 47.6202 47.7455 47.8475 47.9579 48.0392 48.0847 48.1788 48.2413 48.3363 48.3555 48.4394 48.5062 48.6230 48.6743 48.7728 48.8217 48.9173 49.0160 49.1196 49.3547 49.4278 49.6272 50.8134 51.7576 52.1180 52.3516 52.6097 53.0508 53.3939 53.6244 54.1212 54.2835 54.7751 55.7430 57.2741 60.1801 65.0555 66.2471 66.6400 66.9516 67.7685 68.5989 68.6681 68.8079 69.3865 69.7034 70.0631 71.8628 72.3609 72.8410 73.4589 74.0287 74.2733 75.0971 75.9795 76.7144 78.2053 81.0191 82.9957 88.5632 89.0835 89.5107 270.4498 687.2394 688.0960 689.6634 691.8301 692.9476 693.4535 695.5973 696.2903 699.1075 890.8398 891.5921 900.2898 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 0.724863 -0.400725 -0.358863 -0.398835 -0.834352 0.508669 0.520776 0.449384 0.425850 0.478868 -0.879879 0.474096 -0.936301 0.478335 0.440878 0.466995 -0.880040 0.466100 -0.851430 0.438108 -0.872789 0.441280 -0.868980 0.426446 0.457643 -0.885247 0.448426 0.449792 -0.833595 0.453057 0.451469 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 4.2751 9.4007 9.3589 9.3988 8.8344 0.4913 0.4792 0.5506 0.5741 0.5211 8.8799 0.5259 8.9363 0.5217 0.5591 0.5330 8.8800 0.5339 8.8514 0.5619 8.8728 0.5587 8.8690 0.5736 0.5424 8.8852 0.5516 0.5502 8.8336 0.5469 0.5485 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 0.7249 -0.4007 -0.3589 -0.3988 -0.8344 0.5087 0.5208 0.4494 0.4259 0.4789 -0.8799 0.4741 -0.9363 0.4783 0.4409 0.4670 -0.8800 0.4661 -0.8514 0.4381 -0.8728 0.4413 -0.8690 0.4264 0.4576 -0.8852 0.4484 0.4498 -0.8336 0.4531 0.4515 3.6330 1.0042 1.0528 1.0199 1.7818 0.7637 0.7499 0.8117 0.7996 0.7854 1.6778 0.8016 1.6625 0.7998 0.7879 0.8081 1.6578 0.8081 1.7003 0.8010 1.6897 0.7886 1.6673 0.7995 0.8132 1.6652 0.8132 0.8068 1.7151 0.7886 0.7846 3.6330 1.0042 1.0528 1.0199 1.7818 0.7637 0.7499 0.8117 0.7996 0.7854 1.6778 0.8016 1.6625 0.7998 0.7879 0.8081 1.6578 0.8081 1.7003 0.8010 1.6897 0.7886 1.6673 0.7995 0.8132 1.6652 0.8132 0.8068 1.7151 0.7886 0.7846 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9089 1.0154 0.8735 0.7287 0.1060 0.4833 0.5005 0.2667 0.2411 0.7124 0.7986 0.6702 0.6037 0.7850 0.1948 0.6243 0.6303 0.1708 0.1742 0.6319 0.1754 0.7741 0.7866 0.7984 0.6691 0.1417 0.7161 0.7309 0.7595 0.7695 0 1 0 2 0 3 0 4 3 9 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 13 22 15 18 16 17 17 25 18 19 20 21 22 23 22 24 24 28 25 26 25 27 28 29 28 30 -0.013182654 -1010.457732638975 -11.86057 11.83169 -0.02888 9.83206 -9.67371 0.15835 -11.13655 10.07192 -1.06463 1.07673 2.73682 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:1.1414,-.837,.8875;.2262,-.9053,1.9365;2.4322,-.715,1.3313;1.0064,-1.9781,.0715;.8086,.3946,.0906;-.193,.6831,.0024;1.3606,.5513,-.7743;-2.5122,-1.6397,.4513;.4242,.6623,-4.6447;-.5884,-2.3921,-.6291;2.1288,.7322,-1.9982;1.5662,.482,-2.7874;-1.562,1.1227,-.0649;-1.5847,1.9413,.4965;2.8825,.1366,-1.996;-2.104,.4373,.4027;.5388,.0409,-3.924;-.3531,-.0654,-3.504;-2.7428,-.9699,1.1153;-2.1344,-1.1352,1.841;-1.5049,-2.4851,-.9406;-1.6173,-3.4049,-1.1878;-1.2972,3.1014,1.6581;-1.1099,4.0056,1.4027;-.5187,2.788,2.1647;-1.7779,-.1989,-2.674;-1.7904,-1.0511,-2.2122;-1.8575,.4614,-1.9718;.8908,2.0117,2.9132;.6264,1.1178,3.1507;1.585,1.8726,2.2629; 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 1085.9108142220 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 1.721e-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 0.013 sec Total time needed 0.030 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:1.1414,-.837,.8875;.2262,-.9053,1.9365;2.4322,-.715,1.3313;1.0064,-1.9781,.0715;.8086,.3946,.0906;-.193,.6831,.0024;1.3606,.5513,-.7743;-2.5122,-1.6397,.4513;.4242,.6623,-4.6447;-.5884,-2.3921,-.6291;2.1288,.7322,-1.9982;1.5662,.482,-2.7874;-1.562,1.1227,-.0649;-1.5847,1.9413,.4965;2.8825,.1366,-1.996;-2.104,.4373,.4027;.5388,.0409,-3.924;-.3531,-.0654,-3.504;-2.7428,-.9699,1.1153;-2.1344,-1.1352,1.841;-1.5049,-2.4851,-.9406;-1.6173,-3.4049,-1.1878;-1.2972,3.1014,1.6581;-1.1099,4.0056,1.4027;-.5187,2.788,2.1647;-1.7779,-.1989,-2.674;-1.7904,-1.0511,-2.2122;-1.8575,.4614,-1.9718;.8908,2.0117,2.9132;.6264,1.1178,3.1507;1.585,1.8726,2.2629; -1010.55045703 1085.91081422 -2096.46127125 -3564.53742710 1468.07615585 -2015.00837632 1004.45791929 2.00606550 61.000058838213 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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:1.1375,-.8393,.8899;.2246,-.902,1.9415;2.4297,-.7207,1.3304;.9967,-1.9812,.0759;.8075,.3923,.0921;-.1934,.6797,.0009;1.3598,.5465,-.7723;-2.5092,-1.6431,.4521;.4238,.67,-4.6417;-.5865,-2.3917,-.6327;2.1276,.7306,-1.9971;1.5654,.4816,-2.7865;-1.564,1.1188,-.067;-1.5849,1.938,.4928;2.8832,.1397,-1.9983;-2.1046,.4342,.4031;.5392,.0432,-3.9258;-.3525,-.0631,-3.5062;-2.742,-.9741,1.1162;-2.1326,-1.1376,1.8411;-1.5035,-2.4859,-.9433;-1.617,-3.4063,-1.1868;-1.2943,3.1002,1.6565;-1.1051,4.0033,1.3996;-.5164,2.7875,2.1641;-1.7798,-.1968,-2.6787;-1.7925,-1.0497,-2.2183;-1.859,.4617,-1.9746;.8949,2.0214,2.9175;.6359,1.1293,3.1656;1.5812,1.8787,2.2604; 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 1085.6313462842 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 1.721e-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 0.030 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 O H H O H H O H H 4.2750 9.4007 9.3587 9.3988 8.8336 0.4914 0.4790 0.5509 0.5742 0.5212 8.8803 0.5261 8.9360 0.5217 0.5590 0.5330 8.8796 0.5341 8.8515 0.5618 8.8733 0.5590 8.8692 0.5738 0.5426 8.8849 0.5517 0.5502 8.8331 0.5471 0.5485 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 0.7250 -0.4007 -0.3587 -0.3988 -0.8336 0.5086 0.5210 0.4491 0.4258 0.4788 -0.8803 0.4739 -0.9360 0.4783 0.4410 0.4670 -0.8796 0.4659 -0.8515 0.4382 -0.8733 0.4410 -0.8692 0.4262 0.4574 -0.8849 0.4483 0.4498 -0.8331 0.4529 0.4515 3.6326 1.0039 1.0528 1.0200 1.7829 0.7639 0.7499 0.8121 0.7996 0.7855 1.6772 0.8018 1.6629 0.7999 0.7877 0.8081 1.6584 0.8084 1.7003 0.8010 1.6888 0.7888 1.6667 0.7997 0.8134 1.6656 0.8131 0.8069 1.7156 0.7883 0.7845 3.6326 1.0039 1.0528 1.0200 1.7829 0.7639 0.7499 0.8121 0.7996 0.7855 1.6772 0.8018 1.6629 0.7999 0.7877 0.8081 1.6584 0.8084 1.7003 0.8010 1.6888 0.7888 1.6667 0.7997 0.8134 1.6656 0.8131 0.8069 1.7156 0.7883 0.7845 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9099 1.0158 0.8724 0.7287 0.1070 0.4843 0.5009 0.2661 0.2407 0.7124 0.1003 0.7988 0.6694 0.6039 0.7849 0.1949 0.6254 0.6303 0.1698 0.1742 0.6324 0.1753 0.7739 0.7868 0.7987 0.6693 0.1419 0.7169 0.7309 0.7606 0.7695 0 1 0 2 0 3 0 4 3 9 4 5 4 6 5 12 6 10 7 18 7 20 8 16 9 20 10 11 10 14 11 16 12 13 12 15 13 22 15 18 16 17 17 25 18 19 20 21 22 23 22 24 24 28 25 26 25 27 28 29 28 30 -0.013170621 -1010.457778362564 -11.81111 11.79873 -0.01238 9.85684 -9.69416 0.16269 -11.15806 10.10273 -1.05532 1.06786 2.71428 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:1.1362,-.8398,.891;.2235,-.9009,1.9427;2.4287,-.7225,1.3306;.9937,-1.982,.0776;.8071,.3919,.0929;-.1938,.6786,.0009;1.3596,.546,-.7713;-2.5083,-1.6443,.4519;.4237,.6734,-4.641;-.5873,-2.3922,-.6314;2.1274,.7303,-1.9964;1.5656,.4817,-2.7863;-1.5649,1.1179,-.0679;-1.5864,1.9362,.4929;2.8845,.1403,-1.9984;-2.1059,.4326,.4008;.5394,.0451,-3.9264;-.3525,-.0627,-3.5073;-2.7409,-.9756,1.1164;-2.131,-1.1389,1.8411;-1.5034,-2.486,-.9447;-1.6172,-3.4068,-1.1868;-1.2933,3.1,1.6552;-1.1028,4.0029,1.3982;-.5169,2.7873,2.1652;-1.7802,-.1964,-2.68;-1.7935,-1.0497,-2.2206;-1.86,.4612,-1.9752;.8973,2.0248,2.9169;.6392,1.1338,3.1707;1.5822,1.879,2.2586; 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 1085.5687933982 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 1.721e-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 0.022 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 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:1.1362,-.8398,.891;.2235,-.9009,1.9427;2.4287,-.7225,1.3306;.9937,-1.982,.0776;.8071,.3919,.0929;-.1938,.6786,.0009;1.3596,.546,-.7713;-2.5083,-1.6443,.4519;.4237,.6734,-4.641;-.5873,-2.3922,-.6314;2.1274,.7303,-1.9964;1.5656,.4817,-2.7863;-1.5649,1.1179,-.0679;-1.5864,1.9362,.4929;2.8845,.1403,-1.9984;-2.1059,.4326,.4008;.5394,.0451,-3.9264;-.3525,-.0627,-3.5073;-2.7409,-.9756,1.1164;-2.131,-1.1389,1.8411;-1.5034,-2.486,-.9447;-1.6172,-3.4068,-1.1868;-1.2933,3.1,1.6552;-1.1028,4.0029,1.3982;-.5169,2.7873,2.1652;-1.7802,-.1964,-2.68;-1.7935,-1.0497,-2.2206;-1.86,.4612,-1.9752;.8973,2.0248,2.9169;.6392,1.1338,3.1707;1.5822,1.879,2.2586; -1010.55041415 1085.56879340 -2096.11920755 -3563.84382957 1467.72462202 -2015.01323757 1004.46282342 2.00606054 61.000056763604 61.000056763604 122.000113527209 -64.267040437773 -5.529949213427 -69.796989651200 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 2.0000 2.0000 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-11.2667 -10.9842 -10.7267 -10.5226 -10.5145 -10.3192 -10.2729 -10.2328 -10.0973 2.2656 2.9899 3.2778 3.9529 4.1451 4.2361 4.8996 5.6219 6.0346 6.4503 7.0348 7.2894 7.6328 8.0165 8.2351 8.4010 8.7310 9.3716 9.6099 9.7969 10.1905 11.1690 11.3941 13.1354 14.1916 15.1096 20.9014 22.2605 22.3395 22.8190 22.9377 23.3068 23.3703 23.7176 23.8651 24.3363 24.5541 24.9620 25.0443 25.2794 25.4647 25.8055 26.1193 26.5375 26.9418 27.2166 27.3178 27.7239 28.2189 28.5040 28.7474 28.9470 29.3781 29.6350 29.8619 30.3063 30.4413 30.7365 31.0227 31.2822 31.4534 31.8782 32.1792 32.4980 32.7766 32.8587 33.1793 33.4088 33.4253 33.8535 34.1253 34.2919 34.5477 34.8668 35.5155 35.7804 36.1800 36.3115 36.6660 36.9024 37.4525 37.9273 38.0611 39.2224 39.3802 41.0147 41.9567 42.3072 45.3145 45.7531 46.1217 46.8302 47.0371 47.3444 47.4772 47.6127 47.7552 47.8478 47.9524 48.0298 48.0707 48.1646 48.2249 48.3356 48.3520 48.4434 48.5133 48.6218 48.6723 48.7625 48.7988 48.9078 48.9940 49.0921 49.3481 49.4180 49.6201 50.8064 51.7635 52.1191 52.3686 52.6142 53.0515 53.3907 53.6328 54.1193 54.2365 54.7706 55.7421 57.2518 60.1722 65.0418 66.2686 66.6482 66.9224 67.7584 68.6220 68.7006 68.8828 69.3646 69.7027 70.0514 71.8351 72.3844 72.8453 73.4368 74.0614 74.4341 75.1106 75.9392 76.7117 78.1689 80.9910 82.9705 88.5446 89.0628 89.5057 270.4509 687.2173 688.1092 689.6597 691.8450 692.9541 693.4440 695.5863 696.2782 699.0848 890.8132 891.5832 900.2643 -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 0.724906 -0.400555 -0.358601 -0.398848 -0.833468 0.508632 0.521006 0.448958 0.425749 0.478858 -0.880360 0.473991 -0.935966 0.478333 0.440924 0.466964 -0.879572 0.465906 -0.851561 0.438234 -0.873382 0.440925 -0.869286 0.426216 0.457485 -0.884938 0.448337 0.449784 -0.833020 0.452762 0.451589 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 4.2751 9.4006 9.3586 9.3988 8.8335 0.4914 0.4790 0.5510 0.5743 0.5211 8.8804 0.5260 8.9360 0.5217 0.5591 0.5330 8.8796 0.5341 8.8516 0.5618 8.8734 0.5591 8.8693 0.5738 0.5425 8.8849 0.5517 0.5502 8.8330 0.5472 0.5484 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 0.7249 -0.4006 -0.3586 -0.3988 -0.8335 0.5086 0.5210 0.4490 0.4257 0.4789 -0.8804 0.4740 -0.9360 0.4783 0.4409 0.4670 -0.8796 0.4659 -0.8516 0.4382 -0.8734 0.4409 -0.8693 0.4262 0.4575 -0.8849 0.4483 0.4498 -0.8330 0.4528 0.4516 3.6327 1.0041 1.0529 1.0199 1.7831 0.7639 0.7499 0.8123 0.7997 0.7855 1.6770 0.8018 1.6630 0.7998 0.7878 0.8081 1.6585 0.8084 1.7002 0.8010 1.6886 0.7889 1.6665 0.7997 0.8134 1.6655 0.8130 0.8069 1.7156 0.7882 0.7844 3.6327 1.0041 1.0529 1.0199 1.7831 0.7639 0.7499 0.8123 0.7997 0.7855 1.6770 0.8018 1.6630 0.7998 0.7878 0.8081 1.6585 0.8084 1.7002 0.8010 1.6886 0.7889 1.6665 0.7997 0.8134 1.6655 0.8130 0.8069 1.7156 0.7882 0.7844 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.9104 1.0159 0.8721 0.7286 0.1072 0.4845 0.5010 0.2659 0.2405 0.7124 0.1004 0.7988 0.6692 0.6039 0.7850 0.1948 0.6255 0.6304 0.1695 0.1742 0.6325 0.1752 0.7737 0.7869 0.7987 0.6693 0.1418 0.7170 0.7308 0.7610 0.7693 0 1 0 2 0 3 0 4 3 9 4 5 4 6 5 12 6 10 7 18 7 20 8 16 9 20 10 11 10 14 11 16 12 13 12 15 13 22 15 18 16 17 17 25 18 19 20 21 22 23 22 24 24 28 25 26 25 27 28 29 28 30 -0.013167486 -1010.457786729054 -11.79826 11.78837 -0.00989 9.85827 -9.69763 0.16063 -11.16216 10.11339 -1.04877 1.06104 2.69696 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:1.1335,-.8399,.8929;.2206,-.8995,1.9436;2.4261,-.7239,1.332;.9896,-1.983,.0807;.8059,.3918,.0936;-.195,.6779,.0006;1.3594,.5466,-.77;-2.5079,-1.6466,.4509;.4245,.6789,-4.6402;-.5895,-2.3921,-.6301;2.1278,.7302,-1.9949;1.5663,.4829,-2.7857;-1.567,1.1162,-.0685;-1.5874,1.9347,.4921;2.8858,.1396,-1.9971;-2.1064,.4308,.4022;.5396,.0492,-3.9268;-.3528,-.0603,-3.5086;-2.7399,-.9786,1.1162;-2.1281,-1.141,1.8399;-1.5049,-2.487,-.9454;-1.617,-3.4083,-1.1872;-1.2923,3.0989,1.6542;-1.103,4.0019,1.3957;-.5144,2.7876,2.1631;-1.7807,-.1971,-2.6811;-1.7936,-1.051,-2.2227;-1.8611,.4599,-1.9759;.9027,2.0289,2.9151;.6433,1.14,3.1758;1.5856,1.8776,2.2554; 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 1085.5317739389 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 1.722e-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 0.025 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 4 211.8008096 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:1.1335,-.8399,.8929;.2206,-.8995,1.9436;2.4261,-.7239,1.332;.9896,-1.983,.0807;.8059,.3918,.0936;-.195,.6779,.0006;1.3594,.5466,-.77;-2.5079,-1.6466,.4509;.4245,.6789,-4.6402;-.5895,-2.3921,-.6301;2.1278,.7302,-1.9949;1.5663,.4829,-2.7857;-1.567,1.1162,-.0685;-1.5874,1.9347,.4921;2.8858,.1396,-1.9971;-2.1064,.4308,.4022;.5396,.0492,-3.9268;-.3528,-.0603,-3.5086;-2.7399,-.9786,1.1162;-2.1281,-1.141,1.8399;-1.5049,-2.487,-.9454;-1.617,-3.4083,-1.1872;-1.2923,3.0989,1.6542;-1.103,4.0019,1.3957;-.5144,2.7876,2.1631;-1.7807,-.1971,-2.6811;-1.7936,-1.051,-2.2227;-1.8611,.4599,-1.9759;.9027,2.0289,2.9151;.6433,1.14,3.1758;1.5856,1.8776,2.2554; -1010.55044111 1085.53177394 -2096.08221505 -3563.77355673 1467.69134169 -2015.00651600 1004.45607489 2.00606733 61.000056120271 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-11.2670 -10.9810 -10.7249 -10.5210 -10.5119 -10.3181 -10.2700 -10.2311 -10.0953 2.2673 2.9869 3.2734 3.9494 4.1439 4.2361 4.9007 5.6141 6.0376 6.4490 7.0380 7.2888 7.6334 8.0195 8.2334 8.3991 8.7285 9.3723 9.6050 9.7979 10.1883 11.1671 11.3906 13.1283 14.1997 15.1127 20.9028 22.2636 22.3455 22.8229 22.9355 23.3039 23.3674 23.7215 23.8690 24.3358 24.5555 24.9543 25.0450 25.2799 25.4645 25.8039 26.1162 26.5374 26.9376 27.2174 27.3195 27.7234 28.2094 28.5019 28.7437 28.9521 29.3766 29.6337 29.8595 30.3070 30.4394 30.7384 31.0269 31.2810 31.4542 31.8765 32.1740 32.4935 32.7749 32.8557 33.1778 33.4091 33.4244 33.8526 34.1290 34.2939 34.5500 34.8682 35.5165 35.7815 36.1790 36.3073 36.6631 36.9048 37.4556 37.9272 38.0612 39.2348 39.3733 41.0128 41.9600 42.3076 45.3126 45.7688 46.1240 46.8298 47.0379 47.3454 47.4780 47.6124 47.7589 47.8519 47.9556 48.0315 48.0730 48.1665 48.2268 48.3358 48.3548 48.4447 48.5175 48.6232 48.6736 48.7645 48.7996 48.9096 48.9911 49.0903 49.3473 49.4219 49.6209 50.8062 51.7649 52.1215 52.3696 52.6160 53.0524 53.3939 53.6312 54.1189 54.2340 54.7748 55.7498 57.2546 60.1668 65.0271 66.2813 66.6531 66.9204 67.7595 68.6087 68.6901 68.8701 69.3603 69.6926 70.0430 71.8314 72.3715 72.8504 73.4411 74.0530 74.4524 75.0895 75.9338 76.6919 78.1563 80.9757 82.9659 88.5381 89.0729 89.5139 270.4540 687.2079 688.1094 689.6605 691.8500 692.9586 693.4387 695.5797 696.2768 699.0795 890.8166 891.5857 900.2677 -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 0.724733 -0.400054 -0.358462 -0.398981 -0.833640 0.508513 0.520979 0.449000 0.425764 0.478835 -0.880239 0.474017 -0.935845 0.478243 0.440800 0.466940 -0.879607 0.465921 -0.851781 0.438272 -0.873375 0.440874 -0.869194 0.426179 0.457400 -0.884979 0.448351 0.449834 -0.832754 0.452555 0.451697 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 4.2753 9.4001 9.3585 9.3990 8.8336 0.4915 0.4790 0.5510 0.5742 0.5212 8.8802 0.5260 8.9358 0.5218 0.5592 0.5331 8.8796 0.5341 8.8518 0.5617 8.8734 0.5591 8.8692 0.5738 0.5426 8.8850 0.5516 0.5502 8.8328 0.5474 0.5483 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 0.7247 -0.4001 -0.3585 -0.3990 -0.8336 0.5085 0.5210 0.4490 0.4258 0.4788 -0.8802 0.4740 -0.9358 0.4782 0.4408 0.4669 -0.8796 0.4659 -0.8518 0.4383 -0.8734 0.4409 -0.8692 0.4262 0.4574 -0.8850 0.4484 0.4498 -0.8328 0.4526 0.4517 3.6328 1.0047 1.0530 1.0197 1.7829 0.7641 0.7499 0.8123 0.7996 0.7855 1.6771 0.8017 1.6632 0.7998 0.7879 0.8082 1.6584 0.8084 1.7000 0.8011 1.6887 0.7889 1.6666 0.7997 0.8134 1.6655 0.8130 0.8068 1.7158 0.7881 0.7844 3.6328 1.0047 1.0530 1.0197 1.7829 0.7641 0.7499 0.8123 0.7996 0.7855 1.6771 0.8017 1.6632 0.7998 0.7879 0.8082 1.6584 0.8084 1.7000 0.8011 1.6887 0.7889 1.6666 0.7997 0.8134 1.6655 0.8130 0.8068 1.7158 0.7881 0.7844 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.9113 1.0159 0.8717 0.7281 0.1074 0.4846 0.5010 0.2659 0.2405 0.7122 0.1007 0.7988 0.6690 0.6039 0.7851 0.1948 0.6257 0.6303 0.1693 0.1744 0.6325 0.1751 0.7735 0.7869 0.7987 0.6695 0.1417 0.7171 0.7308 0.7615 0.7691 0 1 0 2 0 3 0 4 3 9 4 5 4 6 5 12 6 10 7 18 7 20 8 16 9 20 10 11 10 14 11 16 12 13 12 15 13 22 15 18 16 17 17 25 18 19 20 21 22 23 22 24 24 28 25 26 25 27 28 29 28 30 -0.013165510 -1010.457790504553 -11.76916 11.76681 -0.00235 9.86030 -9.69876 0.16154 -11.17598 10.12921 -1.04678 1.05917 2.69220 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:1.1335,-.8399,.8929;.2206,-.8995,1.9436;2.4261,-.7239,1.332;.9896,-1.983,.0807;.8059,.3918,.0936;-.195,.6779,.0006;1.3594,.5466,-.77;-2.5079,-1.6466,.4509;.4245,.6789,-4.6402;-.5895,-2.3921,-.6301;2.1278,.7302,-1.9949;1.5663,.4829,-2.7857;-1.567,1.1162,-.0685;-1.5874,1.9347,.4921;2.8858,.1396,-1.9971;-2.1064,.4308,.4022;.5396,.0492,-3.9268;-.3528,-.0603,-3.5086;-2.7399,-.9786,1.1162;-2.1281,-1.141,1.8399;-1.5049,-2.487,-.9454;-1.617,-3.4083,-1.1872;-1.2923,3.0989,1.6542;-1.103,4.0019,1.3957;-.5144,2.7876,2.1631;-1.7807,-.1971,-2.6811;-1.7936,-1.051,-2.2227;-1.8611,.4599,-1.9759;.9027,2.0289,2.9151;.6433,1.14,3.1758;1.5856,1.8776,2.2554; 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 1085.5317739389 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 1.722e-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 0.026 sec Total time needed 0.043 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:1.1335,-.8399,.8929;.2206,-.8995,1.9436;2.4261,-.7239,1.332;.9896,-1.983,.0807;.8059,.3918,.0936;-.195,.6779,.0006;1.3594,.5466,-.77;-2.5079,-1.6466,.4509;.4245,.6789,-4.6402;-.5895,-2.3921,-.6301;2.1278,.7302,-1.9949;1.5663,.4829,-2.7857;-1.567,1.1162,-.0685;-1.5874,1.9347,.4921;2.8858,.1396,-1.9971;-2.1064,.4308,.4022;.5396,.0492,-3.9268;-.3528,-.0603,-3.5086;-2.7399,-.9786,1.1162;-2.1281,-1.141,1.8399;-1.5049,-2.487,-.9454;-1.617,-3.4083,-1.1872;-1.2923,3.0989,1.6542;-1.103,4.0019,1.3957;-.5144,2.7876,2.1631;-1.7807,-.1971,-2.6811;-1.7936,-1.051,-2.2227;-1.8611,.4599,-1.9759;.9027,2.0289,2.9151;.6433,1.14,3.1758;1.5856,1.8776,2.2554; -1010.55046156 1085.53177394 -2096.08223550 -3563.77472897 1467.69249347 -2015.00780996 1004.45734840 2.00606607 61.000056118712 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