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:.7098,-1.5888,.0697;1.6733,-.5647,.0909;.7641,-2.2918,-1.1107;.9022,-2.396,1.1862;-.6673,-.9832,.1806;-1.1948,-.8911,-.6627;-.8058,-.1045,.7758;-2.7094,2.1915,-.683;.6874,1.1396,-2.772;2.2084,.0329,-1.6664;-1.054,1.0647,1.4589;-.4898,1.1307,2.2802;-2.1885,-.4243,-1.8708;-2.7773,.2648,-1.4605;-.8372,1.8088,.8642;-2.7512,-1.0949,-2.2634;-.1943,1.5709,-2.7799;-.8318,.8474,-2.8207;-3.4315,1.536,-.6218;-3.4572,1.3087,.3122;2.1527,.1959,-2.6164;2.0184,-.6796,-2.9872;2.2179,-.9084,3.2253;1.7689,-1.5625,2.6725;2.937,-.5951,2.6719;-.9794,2.8266,-.654;-.5927,2.3881,-1.4698;-.7806,3.7622,-.7182;.4808,1.1099,3.5645;1.1464,.3881,3.4734;.0387,.9553,4.4008; 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 1076.5806992168 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 1.871e-02 Time for diagonalization 0.034 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.031 sec Total time needed 0.067 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:.7098,-1.5888,.0697;1.6733,-.5647,.0909;.7641,-2.2918,-1.1107;.9022,-2.396,1.1862;-.6673,-.9832,.1806;-1.1948,-.8911,-.6627;-.8058,-.1045,.7758;-2.7094,2.1915,-.683;.6874,1.1396,-2.772;2.2084,.0329,-1.6664;-1.054,1.0647,1.4589;-.4898,1.1307,2.2802;-2.1885,-.4243,-1.8708;-2.7773,.2648,-1.4605;-.8372,1.8088,.8642;-2.7512,-1.0949,-2.2634;-.1943,1.5709,-2.7799;-.8318,.8474,-2.8207;-3.4315,1.536,-.6218;-3.4572,1.3087,.3122;2.1527,.1959,-2.6164;2.0184,-.6796,-2.9872;2.2179,-.9084,3.2253;1.7689,-1.5625,2.6725;2.937,-.5951,2.6719;-.9794,2.8266,-.654;-.5927,2.3881,-1.4698;-.7806,3.7622,-.7182;.4808,1.1099,3.5645;1.1464,.3881,3.4734;.0387,.9553,4.4008; -1010.55328474 1076.58069922 -2087.13398396 -3546.02004337 1458.88605941 -2015.00279271 1004.44950797 2.00607674 60.999869458253 60.999869458253 121.999738916505 -64.265423211014 -5.530952377959 -69.796375588972 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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-11.2122 -11.0092 -10.6863 -10.5782 -10.5156 -10.4011 -10.2754 -10.1894 -9.9990 2.2855 3.1804 3.4928 3.6512 4.2338 4.2807 5.4525 5.6498 6.2215 6.3993 6.8829 7.1815 7.5042 8.0290 8.3900 8.6326 8.8529 8.9444 9.3794 9.7238 10.1870 10.6982 11.2953 13.1657 14.6074 15.1536 20.7326 22.0717 22.2154 22.6660 22.8754 23.2254 23.3656 23.6665 23.9108 24.2713 24.3170 24.7402 25.2922 25.4337 25.5556 26.0826 26.1210 26.8106 26.9330 27.1822 27.3866 27.7093 27.9974 28.6855 29.1325 29.4757 29.5277 29.8694 30.2568 30.3855 30.7748 31.2412 31.3824 31.7003 31.8245 32.0497 32.2808 32.6545 32.7065 32.9372 33.1897 33.3375 33.4916 33.7333 34.1203 34.3067 34.4012 34.7518 34.8849 35.5427 36.0437 36.3956 36.7532 36.8624 37.2234 37.6910 38.0680 38.7442 40.2287 40.8954 41.1269 41.8921 45.1998 45.4622 45.7745 46.5928 47.1306 47.5008 47.5672 47.6543 47.8364 47.8865 47.9980 48.0226 48.1479 48.2340 48.2675 48.2726 48.4190 48.4581 48.5266 48.5874 48.7660 48.7963 48.9557 49.1008 49.1342 49.5728 49.7329 49.7890 50.3108 50.6445 51.3751 51.9645 52.2541 52.4819 52.7702 52.9103 53.4418 53.6692 53.9825 54.2868 56.1116 56.9953 60.0567 65.9197 66.3284 66.4332 66.7925 67.4413 68.7205 68.9412 69.0977 69.7482 69.8873 70.3417 70.5647 72.6477 73.3801 73.5792 73.7335 74.9542 75.0772 75.4383 76.2957 76.9812 81.0124 82.3176 88.3368 88.9218 89.6249 270.3340 687.0794 688.3046 689.7541 691.5836 693.2351 694.0120 695.6539 696.2806 698.5190 890.4262 891.6593 899.6397 -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 0.734053 -0.409106 -0.372869 -0.378897 -0.809747 0.508677 0.519362 0.455714 0.460812 0.462717 -0.932133 0.479993 -0.882849 0.467178 0.464199 0.442450 -0.896556 0.438472 -0.858958 0.435568 -0.847160 0.434168 -0.851201 0.470130 0.436221 -0.894693 0.473020 0.434802 -0.874159 0.464063 0.426729 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 4.2659 9.4091 9.3729 9.3789 8.8097 0.4913 0.4806 0.5443 0.5392 0.5373 8.9321 0.5200 8.8828 0.5328 0.5358 0.5576 8.8966 0.5615 8.8590 0.5644 8.8472 0.5658 8.8512 0.5299 0.5638 8.8947 0.5270 0.5652 8.8742 0.5359 0.5733 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 0.7341 -0.4091 -0.3729 -0.3789 -0.8097 0.5087 0.5194 0.4557 0.4608 0.4627 -0.9321 0.4800 -0.8828 0.4672 0.4642 0.4424 -0.8966 0.4385 -0.8590 0.4356 -0.8472 0.4342 -0.8512 0.4701 0.4362 -0.8947 0.4730 0.4348 -0.8742 0.4641 0.4267 3.6188 1.0011 1.0361 1.0403 1.8188 0.7680 0.7463 0.8121 0.8136 0.7957 1.6403 0.8002 1.6891 0.8061 0.8030 0.7878 1.6553 0.8142 1.6919 0.7985 1.7010 0.7964 1.7007 0.7911 0.7928 1.6710 0.8023 0.7938 1.6665 0.8093 0.7985 3.6188 1.0011 1.0361 1.0403 1.8188 0.7680 0.7463 0.8121 0.8136 0.7957 1.6403 0.8002 1.6891 0.8061 0.8030 0.7878 1.6553 0.8142 1.6919 0.7985 1.7010 0.7964 1.7007 0.7911 0.7928 1.6710 0.8023 0.7938 1.6665 0.8093 0.7985 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8759 0.9884 0.9244 0.7346 0.5744 0.4573 0.1806 0.2805 0.6866 0.1254 0.6639 0.1501 0.7161 0.6048 0.6762 0.1906 0.6173 0.7836 0.1853 0.1203 0.7423 0.2023 0.7836 0.7895 0.7056 0.7897 0.1625 0.5976 0.7904 0.6463 0.7982 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 7 25 8 16 8 20 9 20 10 11 10 14 11 28 12 13 12 15 13 18 14 25 16 17 16 26 18 19 20 21 22 23 22 24 22 29 25 26 25 27 28 29 28 30 -0.012937460 -1010.457669521050 -10.06405 9.05018 -1.01386 17.32195 -16.52849 0.79346 -0.37804 0.65845 0.28041 1.31762 3.34914 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:.709,-1.5892,.0699;1.6738,-.5664,.0922;.7632,-2.2916,-1.1106;.8998,-2.3973,1.1858;-.6673,-.9822,.1803;-1.1953,-.8907,-.6628;-.8055,-.1034,.7753;-2.7096,2.19,-.6834;.687,1.1408,-2.7713;2.2069,.0333,-1.6643;-1.0535,1.0656,1.4587;-.4884,1.1316,2.2795;-2.188,-.4253,-1.8713;-2.7772,.264,-1.4618;-.8365,1.8094,.8636;-2.7501,-1.0966,-2.2635;-.195,1.5717,-2.7796;-.8321,.8476,-2.8204;-3.4312,1.534,-.6216;-3.4557,1.3063,.3125;2.1519,.1974,-2.6144;2.0196,-.6778,-2.9872;2.219,-.9101,3.2259;1.7639,-1.5607,2.6727;2.9369,-.5974,2.6702;-.9808,2.8278,-.6543;-.5918,2.3874,-1.4681;-.7806,3.7632,-.719;.4828,1.1108,3.5637;1.1469,.3873,3.4724;.0409,.9576,4.4006; 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 1076.5956803351 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 1.869e-02 Time for diagonalization 0.029 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.074 sec Total time needed 0.104 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:.709,-1.5892,.0699;1.6738,-.5664,.0922;.7632,-2.2916,-1.1106;.8998,-2.3973,1.1858;-.6673,-.9822,.1803;-1.1953,-.8907,-.6628;-.8055,-.1034,.7753;-2.7096,2.19,-.6834;.687,1.1408,-2.7713;2.2069,.0333,-1.6643;-1.0535,1.0656,1.4587;-.4884,1.1316,2.2795;-2.188,-.4253,-1.8713;-2.7772,.264,-1.4618;-.8365,1.8094,.8636;-2.7501,-1.0966,-2.2635;-.195,1.5717,-2.7796;-.8321,.8476,-2.8204;-3.4312,1.534,-.6216;-3.4557,1.3063,.3125;2.1519,.1974,-2.6144;2.0196,-.6778,-2.9872;2.219,-.9101,3.2259;1.7639,-1.5607,2.6727;2.9369,-.5974,2.6702;-.9808,2.8278,-.6543;-.5918,2.3874,-1.4681;-.7806,3.7632,-.719;.4828,1.1108,3.5637;1.1469,.3873,3.4724;.0409,.9576,4.4006; -1010.55329817 1076.59568034 -2087.14897851 -3546.04387668 1458.89489817 -2015.00005637 1004.44675819 2.00607951 60.999869816327 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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:.7078,-1.5895,.0704;1.6736,-.5675,.0945;.7627,-2.2913,-1.1104;.8961,-2.3982,1.186;-.6677,-.9809,.1794;-1.1958,-.89,-.6637;-.8058,-.1022,.7744;-2.7092,2.1888,-.6834;.6866,1.1412,-2.7698;2.2053,.0333,-1.6613;-1.0527,1.0669,1.4583;-.4874,1.1326,2.2788;-2.1873,-.4264,-1.8724;-2.7773,.2616,-1.4618;-.8362,1.811,.8635;-2.7485,-1.0988,-2.2641;-.1956,1.5717,-2.7793;-.8324,.8472,-2.82;-3.4299,1.5318,-.6217;-3.4541,1.3038,.3123;2.1516,.1994,-2.6112;2.0213,-.6751,-2.9868;2.2179,-.9121,3.2254;1.7615,-1.5626,2.6726;2.9369,-.6015,2.6698;-.9805,2.8283,-.6543;-.5942,2.3905,-1.4708;-.7824,3.7643,-.7181;.4852,1.1121,3.5621;1.1493,.3884,3.4712;.0444,.9604,4.4; 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 1076.7326505173 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 1.869e-02 Time for diagonalization 0.029 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.063 sec Total time needed 0.094 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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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:.7078,-1.5895,.0704;1.6736,-.5675,.0945;.7627,-2.2913,-1.1104;.8961,-2.3982,1.186;-.6677,-.9809,.1794;-1.1958,-.89,-.6637;-.8058,-.1022,.7744;-2.7092,2.1888,-.6834;.6866,1.1412,-2.7698;2.2053,.0333,-1.6613;-1.0527,1.0669,1.4583;-.4874,1.1326,2.2788;-2.1873,-.4264,-1.8724;-2.7773,.2616,-1.4618;-.8362,1.811,.8635;-2.7485,-1.0988,-2.2641;-.1956,1.5717,-2.7793;-.8324,.8472,-2.82;-3.4299,1.5318,-.6217;-3.4541,1.3038,.3123;2.1516,.1994,-2.6112;2.0213,-.6751,-2.9868;2.2179,-.9121,3.2254;1.7615,-1.5626,2.6726;2.9369,-.6015,2.6698;-.9805,2.8283,-.6543;-.5942,2.3905,-1.4708;-.7824,3.7643,-.7181;.4852,1.1121,3.5621;1.1493,.3884,3.4712;.0444,.9604,4.4; 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 1076.7326505173 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 1.869e-02 Time for diagonalization 0.025 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.018 sec Total time needed 0.054 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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