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:1.3329,-.7075,.7687;1.0524,-1.7067,1.721;2.347,-1.1996,-.0917;.1936,-.4498,.0113;1.7202,.5464,1.3985;2.5267,.4624,1.9125;-1.7425,1.3642,1.4464;2.061,-.5339,-1.7683;-2.2948,1.4309,.6301;-1.5598,2.0161,-.4084;-.6553,1.2319,2.766;-.8197,.4436,3.2877;-2.462,.5186,.3285;.2225,1.0867,2.3696;1.842,.0198,-2.5353;2.493,-.1761,-3.2112;1.5044,2.3677,-.7933;1.8139,1.7586,-1.4808;1.6615,1.8869,.0389;-2.5902,-1.0909,-.655;-3.4839,-1.4071,-.8018;-2.1223,-1.8046,-.1638;-1.0835,.2572,-2.7412;-1.5385,-.3592,-2.1423;-.1512,-.0108,-2.7571;-1.0162,2.3458,-1.2662;-.0258,2.4318,-1.0341;-1.0784,1.5772,-1.9381;-1.3338,-3.0706,.7225;-.9076,-3.6967,.1327;-.6008,-2.6418,1.1875; 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 1120.5950570457 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 2.007e-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 0.064 sec Total time needed 0.080 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:1.3329,-.7075,.7687;1.0524,-1.7067,1.721;2.347,-1.1996,-.0917;.1936,-.4498,.0113;1.7202,.5464,1.3985;2.5267,.4624,1.9125;-1.7425,1.3642,1.4464;2.061,-.5339,-1.7683;-2.2948,1.4309,.6301;-1.5598,2.0161,-.4084;-.6553,1.2319,2.766;-.8197,.4436,3.2877;-2.462,.5186,.3285;.2225,1.0867,2.3696;1.842,.0198,-2.5353;2.493,-.1761,-3.2112;1.5044,2.3677,-.7933;1.8139,1.7586,-1.4808;1.6615,1.8869,.0389;-2.5902,-1.0909,-.655;-3.4839,-1.4071,-.8018;-2.1223,-1.8046,-.1638;-1.0835,.2572,-2.7412;-1.5385,-.3592,-2.1423;-.1512,-.0108,-2.7571;-1.0162,2.3458,-1.2662;-.0258,2.4318,-1.0341;-1.0784,1.5772,-1.9381;-1.3338,-3.0706,.7225;-.9076,-3.6967,.1327;-.6008,-2.6418,1.1875; -1010.56336416 1120.59505705 -2131.15842121 -3634.37813297 1503.21971176 -2014.95238103 1004.38901686 2.00614737 60.999847233617 60.999847233617 121.999694467234 -64.251427273671 -5.530499605624 -69.781926879294 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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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.5769 -681.5075 -681.4056 -531.3123 -531.0090 -530.8451 -530.7718 -530.5294 -530.5146 -530.3970 -530.3896 -530.3438 -191.8727 -35.4735 -34.1650 -34.1424 -31.8679 -30.9721 -30.9669 -30.6189 -30.5828 -30.4859 -30.3739 -30.0418 -29.9727 -17.3372 -17.2269 -16.9798 -16.9225 -16.6839 -16.5741 -16.4321 -16.4059 -16.2629 -16.1970 -15.7947 -15.1072 -14.9498 -13.7082 -13.3855 -13.2934 -13.0291 -12.8782 -12.7586 -12.5929 -12.4623 -12.3099 -12.2730 -11.9928 -11.8088 -11.7002 -11.3906 -11.1171 -10.8091 -10.6528 -10.5551 -10.3479 -10.3009 -10.2398 -10.1577 -10.0765 2.3452 2.9926 3.3374 3.7286 4.1709 4.8273 5.4656 5.9282 6.1443 6.5593 7.2635 7.3064 7.7414 7.9785 8.2144 8.6918 9.1550 9.3013 9.4851 9.8333 10.3420 10.9002 12.8222 13.3118 13.6824 15.4956 20.3006 21.3041 22.4884 22.8975 23.1896 23.2115 23.6277 24.0994 24.2500 24.4551 24.7023 24.8089 25.0505 25.3088 25.9963 26.0741 26.2758 26.7941 26.9349 27.1137 27.3552 27.5969 27.6277 28.1698 28.5679 29.0187 29.2123 29.6029 29.8281 30.1729 30.3523 30.9528 31.3453 31.5808 31.9622 32.3185 32.3664 32.5210 32.7985 32.9707 33.0852 33.4768 34.0881 34.6718 34.9541 34.9815 35.3186 35.8023 35.9609 36.2545 36.6474 37.0195 37.4221 37.7436 37.9091 38.4375 38.6506 39.1781 39.9884 40.8749 41.1387 42.3028 45.5101 46.2740 46.5737 46.9437 46.9711 47.2172 47.5173 47.6678 47.7599 47.8231 47.9975 48.0219 48.1148 48.1739 48.2370 48.2460 48.2695 48.3432 48.3734 48.5512 48.5928 48.8308 49.1157 49.2538 49.5059 49.7620 49.9422 49.9852 50.3880 51.3200 51.5355 51.9265 52.6600 52.8358 53.4030 53.9014 54.0421 54.2178 54.8218 55.1805 56.2539 57.0497 63.0037 65.9671 66.2177 66.5753 67.2314 67.7877 67.8915 68.5212 68.8418 69.4971 70.3488 71.6831 72.7690 72.8413 72.9203 73.0669 73.4835 73.7659 74.3866 74.5753 75.3565 77.5828 79.3513 84.3319 88.1607 89.2650 89.4390 270.6909 687.4003 689.3702 690.2454 692.2247 693.1952 694.2404 694.7886 695.8195 698.3938 890.8310 891.2691 899.8611 -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 0.696222 -0.402490 -0.406313 -0.411520 -0.749481 0.442159 0.469560 0.475027 -0.902833 0.497851 -0.855041 0.427201 0.456041 0.469511 -0.868992 0.434066 -0.876382 0.445449 0.471081 -0.875146 0.430028 0.470057 -0.878284 0.456165 0.453763 -0.891992 0.489425 0.483679 -0.850284 0.430309 0.471165 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 4.3038 9.4025 9.4063 9.4115 8.7495 0.5578 0.5304 0.5250 8.9028 0.5021 8.8550 0.5728 0.5440 0.5305 8.8690 0.5659 8.8764 0.5546 0.5289 8.8751 0.5700 0.5299 8.8783 0.5438 0.5462 8.8920 0.5106 0.5163 8.8503 0.5697 0.5288 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 0.6962 -0.4025 -0.4063 -0.4115 -0.7495 0.4422 0.4696 0.4750 -0.9028 0.4979 -0.8550 0.4272 0.4560 0.4695 -0.8690 0.4341 -0.8764 0.4454 0.4711 -0.8751 0.4300 0.4701 -0.8783 0.4562 0.4538 -0.8920 0.4894 0.4837 -0.8503 0.4303 0.4712 3.6698 1.0119 1.0124 0.9872 1.8869 0.7834 0.8074 0.7867 1.6695 0.7731 1.6917 0.7986 0.8119 0.7967 1.6817 0.7943 1.6969 0.8142 0.7946 1.6864 0.7959 0.8043 1.6904 0.8086 0.8087 1.6887 0.7907 0.7956 1.6954 0.7954 0.7905 3.6698 1.0119 1.0124 0.9872 1.8869 0.7834 0.8074 0.7867 1.6695 0.7731 1.6917 0.7986 0.8119 0.7967 1.6817 0.7943 1.6969 0.8142 0.7946 1.6864 0.7959 0.8043 1.6904 0.8086 0.8087 1.6887 0.7907 0.7956 1.6954 0.7954 0.7905 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 0.8944 0.8756 0.9073 0.8579 0.1008 0.7740 0.1118 0.1022 0.6423 0.1618 0.6784 0.2807 0.6910 0.4912 0.7977 0.6799 0.1146 0.7922 0.7241 0.6873 0.2246 0.7940 0.6445 0.1531 0.7047 0.7147 0.2286 0.5631 0.5657 0.7971 0.7045 0 1 0 2 0 3 0 4 2 7 4 5 4 13 4 18 6 8 6 10 7 14 8 9 8 12 9 25 10 11 10 13 12 19 14 15 16 17 16 18 16 26 19 20 19 21 21 28 22 23 22 24 22 27 25 26 25 27 28 29 28 30 -0.013771199 -1010.463182684263 -10.59939 11.04949 0.45010 6.66596 -8.19990 -1.53394 -6.52892 6.05463 -0.47428 1.66748 4.23841 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:1.3342,-.7109,.7682;1.0569,-1.7093,1.7222;2.3494,-1.2013,-.0913;.1944,-.4573,.0107;1.7181,.5461,1.395;2.5235,.465,1.9114;-1.7398,1.3615,1.4448;2.063,-.5327,-1.7675;-2.2931,1.4302,.6294;-1.5714,2.0217,-.4148;-.6544,1.2292,2.7645;-.8183,.4423,3.2881;-2.4646,.5188,.327;.2236,1.0837,2.3685;1.8415,.0206,-2.5337;2.4929,-.1731,-3.2098;1.5032,2.3674,-.7934;1.8133,1.7598,-1.4822;1.6625,1.8851,.0378;-2.5872,-1.0906,-.655;-3.4822,-1.4019,-.8027;-2.1229,-1.8063,-.164;-1.0827,.2582,-2.7411;-1.5393,-.3588,-2.1439;-.1506,-.0108,-2.756;-1.016,2.3478,-1.2671;-.0275,2.4275,-1.0247;-1.0763,1.5796,-1.9397;-1.3344,-3.0674,.7272;-.9113,-3.6974,.1403;-.5996,-2.6364,1.1852; 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 1120.7067530269 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 2.008e-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 0.036 sec Total time needed 0.057 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:1.3342,-.7109,.7682;1.0569,-1.7093,1.7222;2.3494,-1.2013,-.0913;.1944,-.4573,.0107;1.7181,.5461,1.395;2.5235,.465,1.9114;-1.7398,1.3615,1.4448;2.063,-.5327,-1.7675;-2.2931,1.4302,.6294;-1.5714,2.0217,-.4148;-.6544,1.2292,2.7645;-.8183,.4423,3.2881;-2.4646,.5188,.327;.2236,1.0837,2.3685;1.8415,.0206,-2.5337;2.4929,-.1731,-3.2098;1.5032,2.3674,-.7934;1.8133,1.7598,-1.4822;1.6625,1.8851,.0378;-2.5872,-1.0906,-.655;-3.4822,-1.4019,-.8027;-2.1229,-1.8063,-.164;-1.0827,.2582,-2.7411;-1.5393,-.3588,-2.1439;-.1506,-.0108,-2.756;-1.016,2.3478,-1.2671;-.0275,2.4275,-1.0247;-1.0763,1.5796,-1.9397;-1.3344,-3.0674,.7272;-.9113,-3.6974,.1403;-.5996,-2.6364,1.1852; -1010.56341356 1120.70675303 -2131.27016658 -3634.60899406 1503.33882747 -2014.95574813 1004.39233457 2.00614409 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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:1.3361,-.7138,.7676;1.0616,-1.7119,1.7226;2.3523,-1.2023,-.0914;.1957,-.4636,.0103;1.717,.5453,1.393;2.5215,.4664,1.9111;-1.7424,1.3607,1.4454;2.0635,-.532,-1.7673;-2.2934,1.4299,.6285;-1.5636,2.0177,-.4108;-.6546,1.2267,2.7628;-.8174,.4405,3.2877;-2.4645,.5186,.3253;.2228,1.081,2.3652;1.8422,.0225,-2.5326;2.4933,-.1709,-3.209;1.5009,2.367,-.7921;1.8118,1.7605,-1.4816;1.6578,1.8824,.0384;-2.5867,-1.0899,-.6561;-3.4821,-1.4001,-.8034;-2.1232,-1.8043,-.1624;-1.0822,.2588,-2.7414;-1.5381,-.3583,-2.1437;-.1498,-.0091,-2.7556;-1.0178,2.3485,-1.2673;-.0278,2.4335,-1.0324;-1.0781,1.5806,-1.9401;-1.3357,-3.0638,.7306;-.9147,-3.6978,.1467;-.5995,-2.6325,1.1854; 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 1120.7372510446 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 2.006e-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 0.015 sec Total time needed 0.035 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 H H O H O H H O H H O H H O H H O H H 4.3034 9.4024 9.4058 9.4112 8.7499 0.5578 0.5302 0.5249 8.9034 0.5020 8.8554 0.5728 0.5439 0.5305 8.8688 0.5659 8.8769 0.5546 0.5288 8.8752 0.5700 0.5297 8.8786 0.5437 0.5462 8.8922 0.5106 0.5164 8.8506 0.5697 0.5284 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 0.6966 -0.4024 -0.4058 -0.4112 -0.7499 0.4422 0.4698 0.4751 -0.9034 0.4980 -0.8554 0.4272 0.4561 0.4695 -0.8688 0.4341 -0.8769 0.4454 0.4712 -0.8752 0.4300 0.4703 -0.8786 0.4563 0.4538 -0.8922 0.4894 0.4836 -0.8506 0.4303 0.4716 3.6693 1.0121 1.0131 0.9876 1.8868 0.7834 0.8072 0.7866 1.6686 0.7728 1.6912 0.7986 0.8119 0.7969 1.6821 0.7943 1.6963 0.8143 0.7946 1.6865 0.7959 0.8041 1.6900 0.8085 0.8086 1.6886 0.7906 0.7957 1.6952 0.7954 0.7902 3.6693 1.0121 1.0131 0.9876 1.8868 0.7834 0.8072 0.7866 1.6686 0.7728 1.6912 0.7986 0.8119 0.7969 1.6821 0.7943 1.6963 0.8143 0.7946 1.6865 0.7959 0.8041 1.6900 0.8085 0.8086 1.6886 0.7906 0.7957 1.6952 0.7954 0.7902 -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 0.8946 0.8766 0.9078 0.8561 0.1006 0.7739 0.1125 0.1030 0.6419 0.1620 0.6784 0.2806 0.6906 0.4911 0.7977 0.6793 0.1152 0.7923 0.7240 0.6864 0.2249 0.7940 0.6439 0.1534 0.7047 0.7146 0.2283 0.5627 0.5660 0.7972 0.7040 0 1 0 2 0 3 0 4 2 7 4 5 4 13 4 18 6 8 6 10 7 14 8 9 8 12 9 25 10 11 10 13 12 19 14 15 16 17 16 18 16 26 19 20 19 21 21 28 22 23 22 24 22 27 25 26 25 27 28 29 28 30 -0.013775559 -1010.463197172708 -10.64922 11.08612 0.43691 6.73147 -8.25785 -1.52638 -6.52764 6.05298 -0.47466 1.65711 4.21205 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:1.3392,-.716,.7663;1.0675,-1.714,1.722;2.3561,-1.2022,-.0929;.1977,-.4689,.0098;1.717,.5444,1.3917;2.5209,.4672,1.911;-1.7419,1.362,1.4439;2.064,-.5307,-1.768;-2.2938,1.4289,.6273;-1.5651,2.0183,-.4109;-.6545,1.2239,2.7608;-.8175,.4377,3.2859;-2.4599,.5169,.3237;.2216,1.0771,2.3607;1.8437,.0252,-2.5328;2.4949,-.1682,-3.2092;1.4989,2.3668,-.7906;1.8096,1.7607,-1.4805;1.6546,1.8808,.0394;-2.5888,-1.0883,-.6572;-3.4834,-1.4004,-.8051;-2.1237,-1.8015,-.1625;-1.081,.2594,-2.7416;-1.5359,-.357,-2.1426;-.1483,-.0076,-2.7554;-1.0191,2.3494,-1.2675;-.0289,2.4332,-1.032;-1.0798,1.5814,-1.94;-1.3386,-3.0593,.7352;-.9199,-3.6985,.1546;-.6006,-2.63,1.1902; 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 1120.6793324513 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 2.005e-02 Time for diagonalization 0.021 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.034 sec Total time needed 0.056 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:1.3392,-.716,.7663;1.0675,-1.714,1.722;2.3561,-1.2022,-.0929;.1977,-.4689,.0098;1.717,.5444,1.3917;2.5209,.4672,1.911;-1.7419,1.362,1.4439;2.064,-.5307,-1.768;-2.2938,1.4289,.6273;-1.5651,2.0183,-.4109;-.6545,1.2239,2.7608;-.8175,.4377,3.2859;-2.4599,.5169,.3237;.2216,1.0771,2.3607;1.8437,.0252,-2.5328;2.4949,-.1682,-3.2092;1.4989,2.3668,-.7906;1.8096,1.7607,-1.4805;1.6546,1.8808,.0394;-2.5888,-1.0883,-.6572;-3.4834,-1.4004,-.8051;-2.1237,-1.8015,-.1625;-1.081,.2594,-2.7416;-1.5359,-.357,-2.1426;-.1483,-.0076,-2.7554;-1.0191,2.3494,-1.2675;-.0289,2.4332,-1.032;-1.0798,1.5814,-1.94;-1.3386,-3.0593,.7352;-.9199,-3.6985,.1546;-.6006,-2.63,1.1902; -1010.56350816 1120.67933245 -2131.24284062 -3634.53664620 1503.29380559 -2014.95778973 1004.39428156 2.00614224 60.999827073918 60.999827073918 121.999654147837 -64.252236482215 -5.530745371469 -69.782981853684 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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-11.1188 -10.8120 -10.6564 -10.5585 -10.3434 -10.2966 -10.2388 -10.1587 -10.0789 2.3462 2.9930 3.3375 3.7307 4.1713 4.8295 5.4773 5.9302 6.1517 6.5633 7.2765 7.3149 7.7447 7.9828 8.2360 8.6927 9.1576 9.2960 9.4923 9.8447 10.3520 10.9000 12.7894 13.3249 13.7015 15.5086 20.2953 21.2933 22.4789 22.8894 23.1861 23.2069 23.6260 24.1005 24.2434 24.4602 24.6998 24.8111 25.0684 25.3076 25.9927 26.0768 26.2866 26.7994 26.9389 27.1075 27.3613 27.6119 27.6304 28.1805 28.5856 29.0324 29.2198 29.6075 29.8392 30.1792 30.3579 30.9682 31.3460 31.5987 31.9782 32.3100 32.3625 32.5243 32.8114 32.9778 33.0822 33.4676 34.0843 34.6685 34.9568 34.9760 35.2865 35.8067 35.9655 36.2510 36.6115 36.9942 37.4336 37.7520 37.9031 38.4327 38.6526 39.1865 40.0012 40.8662 41.1495 42.2917 45.4997 46.2717 46.5823 46.9473 46.9741 47.2241 47.5191 47.6631 47.7658 47.8230 47.9899 48.0271 48.1071 48.1673 48.2419 48.2469 48.2682 48.3435 48.3770 48.5526 48.5941 48.8293 49.1248 49.2536 49.5056 49.7526 49.9230 49.9943 50.3912 51.3195 51.5309 51.9531 52.6579 52.8463 53.4077 53.9005 54.0421 54.2191 54.8292 55.1739 56.2821 57.0245 62.9510 65.9940 66.2589 66.5713 67.2440 67.8144 67.8808 68.5502 68.8438 69.5135 70.3848 71.6972 72.7733 72.8358 72.9310 73.0650 73.5183 73.7856 74.3829 74.5973 75.3849 77.6052 79.3733 84.3235 88.1808 89.2682 89.4418 270.6881 687.4186 689.3758 690.2713 692.2423 693.2145 694.2544 694.8113 695.8442 698.3859 890.8420 891.2790 899.8766 -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 0.696754 -0.402309 -0.405577 -0.411206 -0.750192 0.442308 0.469753 0.475192 -0.903512 0.497856 -0.855671 0.427187 0.456214 0.469646 -0.868890 0.434176 -0.877054 0.445462 0.471292 -0.875346 0.430198 0.470456 -0.878494 0.456191 0.453756 -0.892194 0.489277 0.483433 -0.850541 0.430359 0.471475 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 4.3032 9.4023 9.4056 9.4112 8.7502 0.5577 0.5302 0.5248 8.9035 0.5021 8.8557 0.5728 0.5438 0.5304 8.8689 0.5658 8.8771 0.5545 0.5287 8.8753 0.5698 0.5295 8.8785 0.5438 0.5462 8.8922 0.5107 0.5166 8.8505 0.5696 0.5285 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 0.6968 -0.4023 -0.4056 -0.4112 -0.7502 0.4423 0.4698 0.4752 -0.9035 0.4979 -0.8557 0.4272 0.4562 0.4696 -0.8689 0.4342 -0.8771 0.4455 0.4713 -0.8753 0.4302 0.4705 -0.8785 0.4562 0.4538 -0.8922 0.4893 0.4834 -0.8505 0.4304 0.4715 3.6691 1.0122 1.0134 0.9875 1.8866 0.7833 0.8073 0.7865 1.6686 0.7729 1.6909 0.7987 0.8119 0.7968 1.6821 0.7942 1.6962 0.8143 0.7946 1.6865 0.7957 0.8040 1.6901 0.8086 0.8087 1.6885 0.7907 0.7958 1.6952 0.7954 0.7902 3.6691 1.0122 1.0134 0.9875 1.8866 0.7833 0.8073 0.7865 1.6686 0.7729 1.6909 0.7987 0.8119 0.7968 1.6821 0.7942 1.6962 0.8143 0.7946 1.6865 0.7957 0.8040 1.6901 0.8086 0.8087 1.6885 0.7907 0.7958 1.6952 0.7954 0.7902 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 0.8951 0.8769 0.9076 0.8554 0.1005 0.7738 0.1128 0.1033 0.6420 0.1621 0.6784 0.2809 0.6900 0.4909 0.7977 0.6788 0.1155 0.7922 0.7238 0.6861 0.2253 0.7938 0.6439 0.1532 0.7047 0.7147 0.2283 0.5625 0.5663 0.7971 0.7043 0 1 0 2 0 3 0 4 2 7 4 5 4 13 4 18 6 8 6 10 7 14 8 9 8 12 9 25 10 11 10 13 12 19 14 15 16 17 16 18 16 26 19 20 19 21 21 28 22 23 22 24 22 27 25 26 25 27 28 29 28 30 -0.013777972 -1010.463199996949 -10.67980 11.11436 0.43456 6.74859 -8.28006 -1.53147 -6.51659 6.04544 -0.47114 1.66018 4.21985 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:1.3392,-.716,.7663;1.0675,-1.714,1.722;2.3561,-1.2022,-.0929;.1977,-.4689,.0098;1.717,.5444,1.3917;2.5209,.4672,1.911;-1.7419,1.362,1.4439;2.064,-.5307,-1.768;-2.2938,1.4289,.6273;-1.5651,2.0183,-.4109;-.6545,1.2239,2.7608;-.8175,.4377,3.2859;-2.4599,.5169,.3237;.2216,1.0771,2.3607;1.8437,.0252,-2.5328;2.4949,-.1682,-3.2092;1.4989,2.3668,-.7906;1.8096,1.7607,-1.4805;1.6546,1.8808,.0394;-2.5888,-1.0883,-.6572;-3.4834,-1.4004,-.8051;-2.1237,-1.8015,-.1625;-1.081,.2594,-2.7416;-1.5359,-.357,-2.1426;-.1483,-.0076,-2.7554;-1.0191,2.3494,-1.2675;-.0289,2.4332,-1.032;-1.0798,1.5814,-1.94;-1.3386,-3.0593,.7352;-.9199,-3.6985,.1546;-.6006,-2.63,1.1902; 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 1120.6793324513 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 2.005e-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 0.017 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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