Orca 5.0.4 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 O H O H H H O H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:1.3465,-1.0578,.1627;.5111,.019,-.1408;2.3359,-.6072,1.088;.5836,-2.0495,.8189;1.9222,-1.5214,-1.0694;2.5951,-2.1939,-.9545;-.7956,2.5364,-.6035;-2.4891,-.9272,-.1635;-1.6532,2.1679,-.9301;-1.4683,1.1724,-1.8724;-2.6957,.438,1.0198;-2.0323,.2413,1.7377;-2.0646,1.7197,-.1662;-3.5429,.5603,1.4525;-2.1747,-1.5155,-.8796;-1.4024,-1.9569,-.5093;.7619,2.9974,-.0428;.8909,2.6281,.8454;1.3341,2.4607,-.5975;-.9073,-.1737,2.8388;-.5025,-.9786,2.4966;-.1937,.4872,2.8007;1.0221,-.1667,-3.1925;1.0984,-.7028,-3.9842;1.4513,-.6729,-2.4624;-1.3994,.3144,-2.5207;-.4339,.1508,-2.7983;-1.6995,-.4743,-1.9535;1.33,1.5234,2.4014;1.8163,.8001,1.9631;1.8881,1.8357,3.1163; 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 1119.1784921750 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 2.201e-02 Time for diagonalization 0.014 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.011 sec Total time needed 0.026 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:1.3465,-1.0578,.1627;.5111,.019,-.1408;2.3359,-.6072,1.088;.5836,-2.0495,.8189;1.9222,-1.5214,-1.0694;2.5951,-2.1939,-.9545;-.7956,2.5364,-.6035;-2.4891,-.9272,-.1635;-1.6532,2.1679,-.9301;-1.4683,1.1724,-1.8724;-2.6957,.438,1.0198;-2.0323,.2413,1.7377;-2.0646,1.7197,-.1662;-3.5429,.5603,1.4525;-2.1747,-1.5155,-.8796;-1.4024,-1.9569,-.5093;.7619,2.9974,-.0428;.8909,2.6281,.8454;1.3341,2.4607,-.5975;-.9073,-.1737,2.8388;-.5025,-.9786,2.4966;-.1937,.4872,2.8007;1.0221,-.1667,-3.1925;1.0984,-.7028,-3.9842;1.4513,-.6729,-2.4624;-1.3994,.3144,-2.5207;-.4339,.1508,-2.7983;-1.6995,-.4743,-1.9535;1.33,1.5234,2.4014;1.8163,.8001,1.9631;1.8881,1.8357,3.1163; -1010.56033978 1119.17849217 -2129.73883196 -3631.81614690 1502.07731495 -2014.95969766 1004.39935788 2.00613400 60.999964362273 60.999964362273 121.999928724545 -64.257837119660 -5.532354893188 -69.790192012848 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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-11.5881 -11.2274 -10.8499 -10.7731 -10.6359 -10.6161 -10.4198 -10.3119 -10.2688 -10.0433 -9.7601 2.3630 3.1798 3.3307 3.9479 4.3039 4.4891 4.9047 5.7342 6.6806 6.7852 7.1989 7.4302 7.7152 8.1369 8.4140 9.0694 9.4328 9.5817 9.8949 10.1733 10.3906 10.9612 13.1566 13.5147 13.8347 15.6382 20.4678 21.3551 22.2717 23.0412 23.0901 23.4087 23.6541 23.8480 24.1311 24.2255 24.5419 24.7458 24.7923 25.2676 25.5150 25.9414 26.2970 26.4884 26.6700 26.7211 27.2143 27.6088 28.0854 28.2418 28.8353 29.1176 29.3671 29.9433 30.0768 30.3670 30.5046 31.0176 31.2085 31.3666 31.7482 32.3710 32.5942 32.7157 32.8376 33.2850 33.3795 33.7030 33.8448 34.1654 34.5920 34.7683 35.2717 35.6144 35.8904 36.5668 36.8919 37.1558 37.2557 38.0196 38.2617 38.4554 38.7232 39.3730 40.3308 41.7762 42.2057 42.5060 45.1071 46.3340 46.5759 46.8979 46.9651 47.3258 47.4346 47.7267 47.7728 47.9305 47.9362 48.0220 48.0379 48.1037 48.1679 48.1859 48.2695 48.4587 48.4646 48.6064 48.6615 48.8250 48.9812 49.0612 49.2687 49.5022 49.8541 50.2404 50.9402 51.3586 51.6662 51.8139 52.4434 52.7416 53.0836 53.3801 53.8274 53.9675 54.1635 54.3186 55.4597 57.8279 63.9251 65.9588 66.4659 66.6516 67.2273 67.3584 67.9599 69.1467 69.3110 69.3450 70.2559 72.0667 72.8467 73.3407 73.4494 73.5321 73.8979 74.9084 75.0805 75.5541 76.0278 77.7351 79.4646 84.2534 87.9414 89.3604 89.5998 271.2318 687.7994 688.7123 691.4570 692.2542 693.2058 695.1181 695.3546 695.7977 698.6445 890.6251 890.8305 900.1360 -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 O H O H H H O H O H H O H H O H H O H H O H H 0.701319 -0.420424 -0.418764 -0.413483 -0.733328 0.437767 0.470872 0.457646 -0.904117 0.500227 -0.885814 0.473347 0.459404 0.434739 -0.870471 0.457298 -0.850017 0.452104 0.434289 -0.872121 0.453764 0.456849 -0.873962 0.429999 0.492908 -0.897903 0.495508 0.486860 -0.869090 0.478581 0.436014 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 O H O H H H O H O H H O H H O H H O H H O H H 4.2987 9.4204 9.4188 9.4135 8.7333 0.5622 0.5291 0.5424 8.9041 0.4998 8.8858 0.5267 0.5406 0.5653 8.8705 0.5427 8.8500 0.5479 0.5657 8.8721 0.5462 0.5432 8.8740 0.5700 0.5071 8.8979 0.5045 0.5131 8.8691 0.5214 0.5640 5.0000 9.0000 9.0000 9.0000 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7013 -0.4204 -0.4188 -0.4135 -0.7333 0.4378 0.4709 0.4576 -0.9041 0.5002 -0.8858 0.4733 0.4594 0.4347 -0.8705 0.4573 -0.8500 0.4521 0.4343 -0.8721 0.4538 0.4568 -0.8740 0.4300 0.4929 -0.8979 0.4955 0.4869 -0.8691 0.4786 0.4360 3.6580 0.9751 0.9948 0.9913 1.8944 0.7869 0.8067 0.8117 1.6698 0.7694 1.6835 0.8018 0.8082 0.7929 1.6980 0.7888 1.6995 0.8105 0.7971 1.6891 0.7939 0.8096 1.6796 0.7968 0.7749 1.6824 0.7851 0.7930 1.6951 0.7847 0.7924 3.6580 0.9751 0.9948 0.9913 1.8944 0.7869 0.8067 0.8117 1.6698 0.7694 1.6835 0.8018 0.8082 0.7929 1.6980 0.7888 1.6995 0.8105 0.7971 1.6891 0.7939 0.8096 1.6796 0.7968 0.7749 1.6824 0.7851 0.7930 1.6951 0.7847 0.7924 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 0.8903 0.8339 0.8798 0.9504 0.1182 0.7733 0.1354 0.6389 0.1648 0.1291 0.6799 0.2876 0.6874 0.4789 0.6090 0.1166 0.7901 0.1890 0.7504 0.2169 0.7139 0.7868 0.7486 0.6966 0.1128 0.7944 0.6314 0.2165 0.5626 0.5725 0.6590 0.7900 0 1 0 2 0 3 0 4 2 29 4 5 4 24 6 8 6 16 7 10 7 14 8 9 8 12 9 25 10 11 10 12 10 13 11 19 14 15 14 27 16 17 16 18 19 20 19 21 21 28 22 23 22 24 22 26 25 26 25 27 28 29 28 30 -0.013632829 -1010.461439842646 -10.24815 10.75342 0.50527 8.97765 -9.31535 -0.33770 -3.08987 3.42231 0.33245 0.69272 1.76075 Orca 5.0.4 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 O H O H H H O H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:1.3474,-1.0568,.1622;.5124,.0203,-.1422;2.3366,-.6056,1.0879;.584,-2.0482,.8188;1.923,-1.5211,-1.0698;2.595,-2.1935,-.9548;-.7946,2.5362,-.6041;-2.4893,-.9271,-.1639;-1.6528,2.1677,-.9297;-1.4694,1.1729,-1.873;-2.6973,.4366,1.0194;-2.0296,.2468,1.7353;-2.0632,1.7195,-.1654;-3.5429,.5599,1.455;-2.1739,-1.5154,-.8796;-1.4015,-1.956,-.5087;.7615,2.9975,-.041;.8903,2.6271,.8467;1.3344,2.4621,-.5962;-.9083,-.1753,2.8378;-.5027,-.9793,2.4948;-.1947,.4859,2.8013;1.0216,-.1688,-3.1939;1.0957,-.7076,-3.9837;1.4513,-.6733,-2.4629;-1.3994,.3146,-2.5209;-.4333,.1514,-2.7976;-1.6994,-.474,-1.9532;1.3288,1.5228,2.402;1.8159,.8001,1.9634;1.8868,1.8355,3.1168; 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 1119.1788416451 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 2.203e-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 0.011 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;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:1.3474,-1.0568,.1622;.5124,.0203,-.1422;2.3366,-.6056,1.0879;.584,-2.0482,.8188;1.923,-1.5211,-1.0698;2.595,-2.1935,-.9548;-.7946,2.5362,-.6041;-2.4893,-.9271,-.1639;-1.6528,2.1677,-.9297;-1.4694,1.1729,-1.873;-2.6973,.4366,1.0194;-2.0296,.2468,1.7353;-2.0632,1.7195,-.1654;-3.5429,.5599,1.455;-2.1739,-1.5154,-.8796;-1.4015,-1.956,-.5087;.7615,2.9975,-.041;.8903,2.6271,.8467;1.3344,2.4621,-.5962;-.9083,-.1753,2.8378;-.5027,-.9793,2.4948;-.1947,.4859,2.8013;1.0216,-.1688,-3.1939;1.0957,-.7076,-3.9837;1.4513,-.6733,-2.4629;-1.3994,.3146,-2.5209;-.4333,.1514,-2.7976;-1.6994,-.474,-1.9532;1.3288,1.5228,2.402;1.8159,.8001,1.9634;1.8868,1.8355,3.1168; -1010.56036267 1119.17884165 -2129.73920432 -3631.80915881 1502.06995449 -2014.95871541 1004.39835274 2.00613503 60.999965676082 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16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:1.3474,-1.0568,.1622;.5124,.0203,-.1422;2.3366,-.6056,1.0879;.584,-2.0482,.8188;1.923,-1.5211,-1.0698;2.595,-2.1935,-.9548;-.7946,2.5362,-.6041;-2.4893,-.9271,-.1639;-1.6528,2.1677,-.9297;-1.4694,1.1729,-1.873;-2.6973,.4366,1.0194;-2.0296,.2468,1.7353;-2.0632,1.7195,-.1654;-3.5429,.5599,1.455;-2.1739,-1.5154,-.8796;-1.4015,-1.956,-.5087;.7615,2.9975,-.041;.8903,2.6271,.8467;1.3344,2.4621,-.5962;-.9083,-.1753,2.8378;-.5027,-.9793,2.4948;-.1947,.4859,2.8013;1.0216,-.1688,-3.1939;1.0957,-.7076,-3.9837;1.4513,-.6733,-2.4629;-1.3994,.3146,-2.5209;-.4333,.1514,-2.7976;-1.6994,-.474,-1.9532;1.3288,1.5228,2.402;1.8159,.8001,1.9634;1.8868,1.8355,3.1168; 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 1119.1788416451 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 2.203e-02 Time for diagonalization 0.020 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.010 sec Total time needed 0.031 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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