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:.8193,-1.4622,.2567;1.0115,-1.8052,-1.1017;-.0153,-.3468,.3268;.176,-2.5501,.8985;2.0704,-1.1235,.9043;2.6334,-1.8882,1.0365;-1.3101,2.15,.906;-2.6857,-.934,-.6131;-1.6246,2.2881,-.0228;-.5681,2.2985,-.922;-2.4792,-2.4781,.0605;-2.3926,-3.1451,-.6246;-2.1397,1.4935,-.2555;-1.6212,-2.4933,.5141;-2.7914,-.0786,-1.0972;-3.7023,-.0454,-1.3958;2.4797,1.767,-.5464;2.7184,.8519,-.7304;2.3701,1.7825,.423;-.7242,1.7333,2.4554;-1.0274,.83,2.5767;.2444,1.647,2.3987;-.5333,.019,-2.7745;.0221,-.6738,-2.3902;-1.3959,-.0863,-2.3302;.195,2.2025,-1.672;1.0974,2.0663,-1.2319;-.0369,1.3505,-2.1914;2.0265,1.2181,2.1514;2.6668,1.3329,2.8559;2.0677,.2757,1.8606; 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 1115.9146624510 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 2.215e-02 Time for diagonalization 0.018 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.009 sec Total time needed 0.027 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:.8193,-1.4622,.2567;1.0115,-1.8052,-1.1017;-.0153,-.3468,.3268;.176,-2.5501,.8985;2.0704,-1.1235,.9043;2.6334,-1.8882,1.0365;-1.3101,2.15,.906;-2.6857,-.934,-.6131;-1.6246,2.2881,-.0228;-.5681,2.2985,-.922;-2.4792,-2.4781,.0605;-2.3926,-3.1451,-.6246;-2.1397,1.4935,-.2555;-1.6212,-2.4933,.5141;-2.7914,-.0786,-1.0972;-3.7023,-.0454,-1.3958;2.4797,1.767,-.5464;2.7184,.8519,-.7304;2.3701,1.7825,.423;-.7242,1.7333,2.4554;-1.0274,.83,2.5767;.2444,1.647,2.3987;-.5333,.019,-2.7745;.0221,-.6738,-2.3902;-1.3959,-.0863,-2.3302;.195,2.2025,-1.672;1.0974,2.0663,-1.2319;-.0369,1.3505,-2.1914;2.0265,1.2181,2.1514;2.6668,1.3329,2.8559;2.0677,.2757,1.8606; -1010.56036892 1115.91466245 -2126.47503137 -3625.11523388 1498.64020250 -2014.95506849 1004.39469956 2.00613869 60.999800421568 60.999800421568 121.999600843137 -64.255444482353 -5.532025118267 -69.787469600620 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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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.3945 -681.3032 -681.2852 -531.3770 -531.0007 -530.8708 -530.8340 -530.7627 -530.5579 -530.4223 -530.3151 -530.1385 -191.7082 -35.2864 -33.9966 -33.9390 -31.9235 -31.0849 -30.9982 -30.7258 -30.5882 -30.5394 -30.3266 -30.0426 -29.8750 -17.4004 -17.1988 -17.1067 -17.0199 -16.7957 -16.5289 -16.4664 -16.3897 -16.2569 -16.1402 -15.6632 -14.9231 -14.8250 -13.7655 -13.5314 -13.3114 -13.1436 -12.9015 -12.6883 -12.5130 -12.4553 -12.2129 -12.1303 -11.9383 -11.7601 -11.6198 -11.2163 -10.9733 -10.7475 -10.7319 -10.6090 -10.4890 -10.3539 -10.3039 -10.0349 -9.9378 2.3184 2.8843 3.6628 3.8204 4.1476 4.3521 5.0854 5.7221 6.5198 6.7390 7.1215 7.4631 7.7707 7.9547 8.1760 8.8272 9.2574 9.5562 9.6934 10.0873 10.3325 10.8833 13.1812 13.4770 13.5946 15.4904 20.1675 21.1436 22.5061 22.7774 22.9685 23.3308 23.4715 23.7623 24.1920 24.3767 24.6603 24.7208 25.0095 25.1072 25.7281 25.9413 26.1153 26.3945 26.6722 27.0623 27.1509 27.5240 27.9791 28.5459 28.8476 29.0783 29.4648 29.6611 30.1434 30.4208 31.0626 31.1825 31.4168 31.6249 31.8525 32.0667 32.4482 32.5659 32.8958 33.3418 33.5987 33.7258 33.9851 34.1425 34.3746 34.6266 35.0031 35.3799 35.8465 36.3397 36.5517 37.0637 37.1871 37.7005 38.0624 38.2028 38.4601 38.6106 39.4552 41.2344 41.6429 42.6422 45.5118 46.3029 46.6181 46.8360 46.8816 47.2060 47.4342 47.5644 47.6181 47.7611 47.9142 47.9284 48.0613 48.0680 48.0867 48.1445 48.2417 48.2684 48.4192 48.5316 48.6364 48.8980 49.1110 49.2740 49.4543 49.6144 50.0778 50.2738 50.5391 51.2862 51.4323 51.9939 52.2587 52.7076 53.1990 53.3005 53.9246 54.2737 54.5059 54.6042 55.4468 57.3912 63.5320 65.8650 66.6289 66.6698 67.2451 67.5590 67.8347 68.4512 69.0376 69.2882 70.1433 71.6657 72.8873 73.2699 73.3007 73.6349 73.8689 74.0568 74.7844 75.0098 75.3250 77.4061 79.5788 83.7573 88.0440 89.2049 89.4984 270.9621 687.7259 688.4899 690.4604 693.0904 693.2902 694.6728 695.1664 695.6622 698.4593 890.5317 891.0368 899.5988 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 0.696187 -0.406465 -0.416341 -0.411750 -0.749909 0.437821 0.471635 0.474734 -0.902889 0.497941 -0.858859 0.429587 0.458238 0.481238 -0.878985 0.432236 -0.859518 0.450763 0.460785 -0.855755 0.427826 0.458332 -0.880616 0.463231 0.454728 -0.894597 0.493195 0.487190 -0.877779 0.433913 0.483883 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 9.4065 9.4163 9.4117 8.7499 0.5622 0.5284 0.5253 8.9029 0.5021 8.8589 0.5704 0.5418 0.5188 8.8790 0.5678 8.8595 0.5492 0.5392 8.8558 0.5722 0.5417 8.8806 0.5368 0.5453 8.8946 0.5068 0.5128 8.8778 0.5661 0.5161 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 -0.4065 -0.4163 -0.4117 -0.7499 0.4378 0.4716 0.4747 -0.9029 0.4979 -0.8589 0.4296 0.4582 0.4812 -0.8790 0.4322 -0.8595 0.4508 0.4608 -0.8558 0.4278 0.4583 -0.8806 0.4632 0.4547 -0.8946 0.4932 0.4872 -0.8778 0.4339 0.4839 3.6699 1.0061 0.9798 1.0034 1.8731 0.7876 0.8065 0.7996 1.6708 0.7717 1.6910 0.7963 0.8077 0.7847 1.6877 0.7944 1.7090 0.7873 0.8076 1.6920 0.8010 0.8076 1.6927 0.7978 0.8128 1.6852 0.7867 0.7920 1.6915 0.7946 0.7813 3.6699 1.0061 0.9798 1.0034 1.8731 0.7876 0.8065 0.7996 1.6708 0.7717 1.6910 0.7963 0.8077 0.7847 1.6877 0.7944 1.7090 0.7873 0.8076 1.6920 0.8010 0.8076 1.6927 0.7978 0.8128 1.6852 0.7867 0.7920 1.6915 0.7946 0.7813 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8916 0.9011 0.8632 0.9010 0.7752 0.1434 0.6356 0.1678 0.1617 0.6322 0.2851 0.6949 0.4840 0.7973 0.6808 0.1071 0.7920 0.1191 0.7663 0.6856 0.2077 0.1213 0.7939 0.6952 0.1102 0.7148 0.6913 0.2319 0.5750 0.5583 0.7904 0.6292 0 1 0 2 0 3 0 4 4 5 4 30 6 8 6 19 7 10 7 14 8 9 8 12 9 25 10 11 10 13 12 14 14 15 14 24 16 17 16 18 16 26 18 28 19 20 19 21 21 28 22 23 22 24 22 27 25 26 25 27 28 29 28 30 -0.013630121 -1010.461299465581 -4.94499 5.16229 0.21730 12.49352 -13.40456 -0.91104 -0.20907 0.85212 0.64305 1.13611 2.88775 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:.8187,-1.4628,.2581;1.0107,-1.8028,-1.1011;-.0157,-.3475,.3284;.1762,-2.552,.8985;2.0704,-1.1237,.9051;2.6337,-1.8882,1.0371;-1.3104,2.15,.9061;-2.6867,-.9344,-.613;-1.6247,2.2881,-.0227;-.5666,2.2972,-.9197;-2.4799,-2.4782,.061;-2.3977,-3.1476,-.622;-2.1385,1.493,-.256;-1.6209,-2.4953,.5131;-2.791,-.0794,-1.0984;-3.7018,-.0456,-1.3972;2.4789,1.7667,-.5467;2.7183,.8522,-.7301;2.3707,1.7829,.4231;-.7241,1.7331,2.4553;-1.0262,.8295,2.5755;.2444,1.6477,2.3972;-.5329,.0204,-2.7742;.0252,-.6709,-2.3903;-1.3946,-.0867,-2.3287;.1945,2.2038,-1.6718;1.098,2.0678,-1.2342;-.0375,1.3522,-2.1914;2.0262,1.2182,2.1504;2.6666,1.3329,2.8548;2.0676,.2755,1.859; 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 1115.9295478500 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 2.214e-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 0.031 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 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:.8187,-1.4628,.2581;1.0107,-1.8028,-1.1011;-.0157,-.3475,.3284;.1762,-2.552,.8985;2.0704,-1.1237,.9051;2.6337,-1.8882,1.0371;-1.3104,2.15,.9061;-2.6867,-.9344,-.613;-1.6247,2.2881,-.0227;-.5666,2.2972,-.9197;-2.4799,-2.4782,.061;-2.3977,-3.1476,-.622;-2.1385,1.493,-.256;-1.6209,-2.4953,.5131;-2.791,-.0794,-1.0984;-3.7018,-.0456,-1.3972;2.4789,1.7667,-.5467;2.7183,.8522,-.7301;2.3707,1.7829,.4231;-.7241,1.7331,2.4553;-1.0262,.8295,2.5755;.2444,1.6477,2.3972;-.5329,.0204,-2.7742;.0252,-.6709,-2.3903;-1.3946,-.0867,-2.3287;.1945,2.2038,-1.6718;1.098,2.0678,-1.2342;-.0375,1.3522,-2.1914;2.0262,1.2182,2.1504;2.6666,1.3329,2.8548;2.0676,.2755,1.859; -1010.56040171 1115.92954785 -2126.48994956 -3625.14463807 1498.65468851 -2014.95633202 1004.39593032 2.00613749 60.999798549931 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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:.8174,-1.4633,.2605;1.01,-1.7976,-1.1;-.0173,-.3487,.3322;.1769,-2.5548,.8978;2.0699,-1.1239,.9079;2.6334,-1.8883,1.0402;-1.3082,2.1484,.9057;-2.6873,-.9368,-.6142;-1.6245,2.2871,-.0224;-.5694,2.3026,-.9228;-2.4827,-2.4797,.0637;-2.4099,-3.1532,-.6158;-2.1367,1.4913,-.2561;-1.6209,-2.4991,.5109;-2.7893,-.0821,-1.1007;-3.6996,-.0473,-1.4008;2.4786,1.7666,-.5481;2.7172,.8524,-.7311;2.3723,1.7833,.4223;-.723,1.7319,2.4544;-1.0235,.8281,2.5731;.2455,1.648,2.3961;-.5306,.0237,-2.7727;.0296,-.6666,-2.3887;-1.3923,-.0854,-2.327;.1948,2.2075,-1.6717;1.0964,2.0709,-1.2311;-.0366,1.3553,-2.1907;2.0269,1.2185,2.1468;2.6664,1.3327,2.852;2.0671,.2747,1.8556; 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 1115.9697888854 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 2.214e-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 0.008 sec Total time needed 0.024 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 4.3030 9.4064 9.4159 9.4112 8.7508 0.5621 0.5284 0.5251 8.9028 0.5021 8.8592 0.5704 0.5419 0.5187 8.8789 0.5678 8.8599 0.5493 0.5392 8.8558 0.5720 0.5417 8.8811 0.5368 0.5449 8.8946 0.5068 0.5129 8.8782 0.5662 0.5159 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 0.6970 -0.4064 -0.4159 -0.4112 -0.7508 0.4379 0.4716 0.4749 -0.9028 0.4979 -0.8592 0.4296 0.4581 0.4813 -0.8789 0.4322 -0.8599 0.4507 0.4608 -0.8558 0.4280 0.4583 -0.8811 0.4632 0.4551 -0.8946 0.4932 0.4871 -0.8782 0.4338 0.4841 3.6686 1.0062 0.9803 1.0044 1.8721 0.7875 0.8066 0.7994 1.6708 0.7717 1.6901 0.7963 0.8078 0.7846 1.6879 0.7944 1.7084 0.7873 0.8076 1.6922 0.8010 0.8076 1.6922 0.7979 0.8125 1.6851 0.7867 0.7921 1.6912 0.7947 0.7810 3.6686 1.0062 0.9803 1.0044 1.8721 0.7875 0.8066 0.7994 1.6708 0.7717 1.6901 0.7963 0.8078 0.7846 1.6879 0.7944 1.7084 0.7873 0.8076 1.6922 0.8010 0.8076 1.6922 0.7979 0.8125 1.6851 0.7867 0.7921 1.6912 0.7947 0.7810 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.8913 0.9017 0.8640 0.8991 0.7752 0.1444 0.6352 0.1682 0.1613 0.6325 0.2850 0.6952 0.4842 0.7972 0.6807 0.1068 0.7919 0.1193 0.7664 0.6851 0.2075 0.1219 0.7936 0.6952 0.1103 0.7144 0.6906 0.2324 0.5752 0.5579 0.7904 0.6278 0 1 0 2 0 3 0 4 4 5 4 30 6 8 6 19 7 10 7 14 8 9 8 12 9 25 10 11 10 13 12 14 14 15 14 24 16 17 16 18 16 26 18 28 19 20 19 21 21 28 22 23 22 24 22 27 25 26 25 27 28 29 28 30 -0.013630191 -1010.461325492631 -4.93548 5.14888 0.21341 12.48973 -13.41329 -0.92356 -0.23375 0.87373 0.63998 1.14371 2.90709 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:.8169,-1.4628,.261;1.0112,-1.7954,-1.0998;-.0188,-.3492,.3344;.177,-2.5554,.8964;2.0688,-1.1241,.9104;2.6318,-1.8885,1.044;-1.3105,2.1478,.9068;-2.686,-.9388,-.6157;-1.6248,2.2868,-.0221;-.567,2.3017,-.9193;-2.4855,-2.4811,.0663;-2.4175,-3.1569,-.6116;-2.1372,1.4913,-.2566;-1.6223,-2.5009,.5104;-2.7878,-.0841,-1.1021;-3.6976,-.0495,-1.4037;2.479,1.768,-.5484;2.7164,.8535,-.733;2.3707,1.7829,.4217;-.7217,1.7312,2.4535;-1.0218,.8269,2.5714;.2468,1.6476,2.3949;-.5283,.0258,-2.7712;.0312,-.6644,-2.3865;-1.3907,-.0836,-2.327;.1947,2.2104,-1.6712;1.098,2.0733,-1.234;-.0371,1.3589,-2.1914;2.0279,1.2182,2.1444;2.6671,1.3325,2.8499;2.0681,.2741,1.8536; 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 1115.9744094251 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 2.213e-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 0.030 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:.8169,-1.4628,.261;1.0112,-1.7954,-1.0998;-.0188,-.3492,.3344;.177,-2.5554,.8964;2.0688,-1.1241,.9104;2.6318,-1.8885,1.044;-1.3105,2.1478,.9068;-2.686,-.9388,-.6157;-1.6248,2.2868,-.0221;-.567,2.3017,-.9193;-2.4855,-2.4811,.0663;-2.4175,-3.1569,-.6116;-2.1372,1.4913,-.2566;-1.6223,-2.5009,.5104;-2.7878,-.0841,-1.1021;-3.6976,-.0495,-1.4037;2.479,1.768,-.5484;2.7164,.8535,-.733;2.3707,1.7829,.4217;-.7217,1.7312,2.4535;-1.0218,.8269,2.5714;.2468,1.6476,2.3949;-.5283,.0258,-2.7712;.0312,-.6644,-2.3865;-1.3907,-.0836,-2.327;.1947,2.2104,-1.6712;1.098,2.0733,-1.234;-.0371,1.3589,-2.1914;2.0279,1.2182,2.1444;2.6671,1.3325,2.8499;2.0681,.2741,1.8536; -1010.56047472 1115.97440943 -2126.53488415 -3625.23490913 1498.70002498 -2014.95703703 1004.39656231 2.00613693 60.999800169067 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-10.9710 -10.7474 -10.7225 -10.6028 -10.4918 -10.3448 -10.3049 -10.0327 -9.9400 2.3232 2.8880 3.6727 3.8150 4.1562 4.3508 5.0974 5.7219 6.5138 6.7456 7.1264 7.4757 7.7921 7.9641 8.1927 8.8223 9.2633 9.5519 9.7033 10.0927 10.3376 10.8896 13.1684 13.4761 13.5848 15.4915 20.1528 21.1417 22.5398 22.7750 22.9715 23.3262 23.4740 23.7630 24.1837 24.3846 24.6598 24.7270 25.0182 25.1074 25.7261 25.9425 26.1122 26.3908 26.6777 27.0632 27.1561 27.5306 27.9593 28.5401 28.8509 29.0743 29.4618 29.6546 30.1605 30.4281 31.0595 31.1910 31.4171 31.6363 31.8521 32.0606 32.4425 32.5605 32.9001 33.3495 33.6042 33.7342 33.9938 34.1287 34.4035 34.6345 34.9811 35.3711 35.8564 36.3321 36.5556 37.0748 37.1930 37.7053 38.0446 38.2201 38.4593 38.5928 39.4569 41.2423 41.6646 42.6563 45.5023 46.2841 46.6236 46.8415 46.8883 47.2137 47.4280 47.5663 47.6238 47.7714 47.9223 47.9313 48.0685 48.0745 48.0854 48.1444 48.2517 48.2720 48.4256 48.5321 48.6373 48.9045 49.1122 49.2798 49.4655 49.6184 50.0916 50.2849 50.5435 51.2819 51.4433 51.9800 52.2521 52.6988 53.1829 53.2983 53.9332 54.2629 54.5045 54.5998 55.4469 57.4058 63.4701 65.8780 66.6471 66.6746 67.2531 67.5929 67.8745 68.4636 69.0388 69.3520 70.1397 71.6395 72.9297 73.2886 73.3177 73.6744 73.8884 74.0416 74.8132 75.0211 75.3403 77.4391 79.5844 83.7278 88.0769 89.1794 89.5252 270.9563 687.7367 688.5063 690.4755 693.1065 693.2927 694.6942 695.2144 695.6599 698.4630 890.5371 891.0408 899.6022 -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 0.697225 -0.406371 -0.415757 -0.410909 -0.751020 0.437939 0.471713 0.474866 -0.902737 0.497804 -0.859205 0.429545 0.458046 0.481255 -0.878853 0.432207 -0.860053 0.450589 0.460972 -0.855926 0.428020 0.458343 -0.881310 0.463291 0.455090 -0.894582 0.493140 0.487064 -0.878392 0.433784 0.484222 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 4.3028 9.4064 9.4158 9.4109 8.7510 0.5621 0.5283 0.5251 8.9027 0.5022 8.8592 0.5705 0.5420 0.5187 8.8789 0.5678 8.8601 0.5494 0.5390 8.8559 0.5720 0.5417 8.8813 0.5367 0.5449 8.8946 0.5069 0.5129 8.8784 0.5662 0.5158 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 0.6972 -0.4064 -0.4158 -0.4109 -0.7510 0.4379 0.4717 0.4749 -0.9027 0.4978 -0.8592 0.4295 0.4580 0.4813 -0.8789 0.4322 -0.8601 0.4506 0.4610 -0.8559 0.4280 0.4583 -0.8813 0.4633 0.4551 -0.8946 0.4931 0.4871 -0.8784 0.4338 0.4842 3.6683 1.0062 0.9805 1.0047 1.8717 0.7875 0.8065 0.7994 1.6708 0.7718 1.6900 0.7963 0.8078 0.7846 1.6879 0.7944 1.7082 0.7873 0.8075 1.6922 0.8010 0.8076 1.6920 0.7979 0.8125 1.6852 0.7868 0.7920 1.6911 0.7947 0.7809 3.6683 1.0062 0.9805 1.0047 1.8717 0.7875 0.8065 0.7994 1.6708 0.7718 1.6900 0.7963 0.8078 0.7846 1.6879 0.7944 1.7082 0.7873 0.8075 1.6922 0.8010 0.8076 1.6920 0.7979 0.8125 1.6852 0.7868 0.7920 1.6911 0.7947 0.7809 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.8911 0.9019 0.8645 0.8985 0.7751 0.1450 0.6351 0.1683 0.1613 0.6325 0.2850 0.6955 0.4841 0.7973 0.6808 0.1066 0.7920 0.1195 0.7666 0.6846 0.2076 0.1223 0.7935 0.6951 0.1104 0.7142 0.6905 0.2324 0.5753 0.5579 0.7905 0.6271 0 1 0 2 0 3 0 4 4 5 4 30 6 8 6 19 7 10 7 14 8 9 8 12 9 25 10 11 10 13 12 14 14 15 14 24 16 17 16 18 16 26 18 28 19 20 19 21 21 28 22 23 22 24 22 27 25 26 25 27 28 29 28 30 -0.013630046 -1010.461335099209 -4.93733 5.14497 0.20763 12.48251 -13.41196 -0.92945 -0.24171 0.87616 0.63446 1.14435 2.90870 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:.8165,-1.4623,.2609;1.0134,-1.7942,-1.0998;-.0203,-.3496,.3354;.1762,-2.5555,.894;2.067,-1.124,.913;2.6294,-1.8886,1.0484;-1.3092,2.1479,.9072;-2.6861,-.94,-.6168;-1.6254,2.2862,-.0213;-.5677,2.3029,-.9188;-2.4881,-2.4816,.068;-2.4234,-3.1608,-.607;-2.1364,1.4897,-.2551;-1.6249,-2.5023,.5114;-2.787,-.086,-1.1043;-3.6964,-.0514,-1.4073;2.479,1.7696,-.5489;2.7168,.8555,-.7369;2.3725,1.7816,.4215;-.7212,1.7299,2.4536;-1.0203,.8247,2.5698;.2475,1.6472,2.3931;-.5266,.0276,-2.7707;.0328,-.6621,-2.3858;-1.389,-.0829,-2.3268;.1942,2.2127,-1.6706;1.0977,2.0768,-1.233;-.0358,1.36,-2.1903;2.0284,1.218,2.1427;2.6686,1.3333,2.8472;2.0688,.2739,1.8527; 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 1115.9456863426 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 2.213e-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 0.010 sec Total time needed 0.032 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 211.8008096 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H H O H H O H H O H H O H H 4.3029 9.4064 9.4158 9.4108 8.7509 0.5620 0.5283 0.5251 8.9026 0.5023 8.8592 0.5705 0.5420 0.5189 8.8788 0.5678 8.8601 0.5495 0.5390 8.8559 0.5719 0.5416 8.8813 0.5367 0.5448 8.8945 0.5069 0.5130 8.8784 0.5663 0.5157 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 0.6971 -0.4064 -0.4158 -0.4108 -0.7509 0.4380 0.4717 0.4749 -0.9026 0.4977 -0.8592 0.4295 0.4580 0.4811 -0.8788 0.4322 -0.8601 0.4505 0.4610 -0.8559 0.4281 0.4584 -0.8813 0.4633 0.4552 -0.8945 0.4931 0.4870 -0.8784 0.4337 0.4843 3.6683 1.0062 0.9805 1.0048 1.8718 0.7875 0.8065 0.7994 1.6710 0.7718 1.6899 0.7963 0.8078 0.7847 1.6879 0.7944 1.7080 0.7873 0.8076 1.6923 0.8010 0.8076 1.6921 0.7979 0.8124 1.6852 0.7868 0.7920 1.6911 0.7948 0.7808 3.6683 1.0062 0.9805 1.0048 1.8718 0.7875 0.8065 0.7994 1.6710 0.7718 1.6899 0.7963 0.8078 0.7847 1.6879 0.7944 1.7080 0.7873 0.8076 1.6923 0.8010 0.8076 1.6921 0.7979 0.8124 1.6852 0.7868 0.7920 1.6911 0.7948 0.7808 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.8910 0.9018 0.8649 0.8985 0.7751 0.1454 0.6350 0.1684 0.1611 0.6327 0.2850 0.6957 0.4842 0.7973 0.6811 0.1063 0.7920 0.1196 0.7669 0.6842 0.2075 0.1227 0.7935 0.6950 0.1104 0.7142 0.6903 0.2325 0.5754 0.5578 0.7905 0.6267 0 1 0 2 0 3 0 4 4 5 4 30 6 8 6 19 7 10 7 14 8 9 8 12 9 25 10 11 10 13 12 14 14 15 14 24 16 17 16 18 16 26 18 28 19 20 19 21 21 28 22 23 22 24 22 27 25 26 25 27 28 29 28 30 -0.013628711 -1010.461341522973 -4.93281 5.14336 0.21055 12.47691 -13.41043 -0.93352 -0.24117 0.87307 0.63190 1.14677 2.91487 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:.8161,-1.4626,.2616;1.0154,-1.7926,-1.0991;-.0214,-.3504,.336;.1753,-2.5569,.8924;2.0654,-1.1242,.9157;2.6272,-1.8888,1.0528;-1.31,2.1463,.9082;-2.6873,-.9418,-.6183;-1.6258,2.2858,-.0202;-.5685,2.3045,-.9183;-2.4911,-2.4824,.0702;-2.4286,-3.1639,-.6026;-2.1368,1.4896,-.2551;-1.6269,-2.5024,.5117;-2.7862,-.0879,-1.1064;-3.6948,-.0524,-1.4113;2.4793,1.771,-.55;2.7178,.8577,-.7406;2.3733,1.7808,.4205;-.7196,1.7284,2.4533;-1.0182,.8229,2.5686;.2491,1.6461,2.3933;-.5245,.0295,-2.7701;.0353,-.6602,-2.3856;-1.3869,-.0824,-2.3266;.1938,2.2149,-1.6697;1.0972,2.0788,-1.2321;-.036,1.3623,-2.1901;2.0301,1.2189,2.1404;2.6706,1.3338,2.8448;2.0678,.274,1.8522; 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 1115.8689004929 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 2.213e-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 0.008 sec Total time needed 0.023 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 211.8008096 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13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H 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:.8151,-1.4637,.263;1.0176,-1.7909,-1.0978;-.0233,-.352,.3367;.1737,-2.5594,.8907;2.0626,-1.1256,.9201;2.6235,-1.8905,1.0595;-1.31,2.1445,.9099;-2.6883,-.9438,-.6214;-1.6266,2.285,-.0182;-.5695,2.3062,-.9171;-2.4954,-2.4828,.0733;-2.4364,-3.1676,-.5964;-2.137,1.4888,-.254;-1.6298,-2.5022,.512;-2.7855,-.0901,-1.11;-3.6931,-.0547,-1.4179;2.4795,1.7737,-.5515;2.7194,.8618,-.746;2.3735,1.7798,.4193;-.7181,1.7255,2.4537;-1.0141,.819,2.5669;.2508,1.6458,2.3927;-.5214,.0322,-2.7698;.0393,-.6572,-2.3858;-1.384,-.0817,-2.3265;.1928,2.2178,-1.6684;1.0965,2.082,-1.231;-.0362,1.3652,-2.1893;2.0319,1.2202,2.1377;2.6733,1.3363,2.841;2.0703,.2749,1.8499; 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 1115.6970586818 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 2.214e-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 0.012 sec Total time needed 0.033 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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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:.8148,-1.4643,.2636;1.0183,-1.7913,-1.097;-.0239,-.3527,.3365;.173,-2.5601,.8909;2.0616,-1.1264,.9223;2.622,-1.8915,1.0626;-1.3101,2.1436,.9108;-2.6889,-.9436,-.6225;-1.6271,2.2845,-.0171;-.5699,2.3058,-.9162;-2.4961,-2.4819,.0734;-2.4374,-3.1678,-.5951;-2.1377,1.4887,-.253;-1.6306,-2.502,.5126;-2.7855,-.0904,-1.1121;-3.6929,-.0551,-1.4207;2.4795,1.7752,-.5524;2.7204,.864,-.7481;2.3742,1.7805,.4185;-.7175,1.7239,2.4543;-1.0121,.8169,2.5667;.2515,1.6458,2.393;-.5207,.0327,-2.7702;.0402,-.6566,-2.3862;-1.3834,-.0816,-2.3274;.1921,2.218,-1.6677;1.0961,2.0832,-1.2309;-.0361,1.3651,-2.1885;2.0334,1.2212,2.1359;2.6751,1.3374,2.8389;2.0688,.2748,1.8507; 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 1115.6201807662 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 2.215e-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 0.013 sec Total time needed 0.028 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 211.8008096 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H O H H H O H O H H O H H O H H O H H O H H 4.3028 9.4062 9.4160 9.4110 8.7506 0.5619 0.5283 0.5252 8.9023 0.5022 8.8592 0.5706 0.5423 0.5191 8.8787 0.5679 8.8603 0.5499 0.5386 8.8559 0.5718 0.5418 8.8814 0.5367 0.5445 8.8946 0.5069 0.5130 8.8786 0.5662 0.5155 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 0.6972 -0.4062 -0.4160 -0.4110 -0.7506 0.4381 0.4717 0.4748 -0.9023 0.4978 -0.8592 0.4294 0.4577 0.4809 -0.8787 0.4321 -0.8603 0.4501 0.4614 -0.8559 0.4282 0.4582 -0.8814 0.4633 0.4555 -0.8946 0.4931 0.4870 -0.8786 0.4338 0.4845 3.6681 1.0063 0.9801 1.0045 1.8721 0.7874 0.8065 0.7995 1.6712 0.7719 1.6896 0.7964 0.8080 0.7849 1.6877 0.7945 1.7076 0.7872 0.8074 1.6925 0.8010 0.8077 1.6921 0.7979 0.8122 1.6851 0.7868 0.7920 1.6913 0.7947 0.7806 3.6681 1.0063 0.9801 1.0045 1.8721 0.7874 0.8065 0.7995 1.6712 0.7719 1.6896 0.7964 0.8080 0.7849 1.6877 0.7945 1.7076 0.7872 0.8074 1.6925 0.8010 0.8077 1.6921 0.7979 0.8122 1.6851 0.7868 0.7920 1.6913 0.7947 0.7806 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.8914 0.9012 0.8648 0.8994 0.7750 0.1461 0.6348 0.1686 0.1610 0.6330 0.2846 0.6967 0.4847 0.7974 0.6814 0.1055 0.7921 0.1199 0.7678 0.6828 0.2076 0.1239 0.7932 0.6952 0.1104 0.7145 0.6898 0.2329 0.5753 0.5573 0.7904 0.6257 0 1 0 2 0 3 0 4 4 5 4 30 6 8 6 19 7 10 7 14 8 9 8 12 9 25 10 11 10 13 12 14 14 15 14 24 16 17 16 18 16 26 18 28 19 20 19 21 21 28 22 23 22 24 22 27 25 26 25 27 28 29 28 30 -0.013617263 -1010.461355680495 -4.92182 5.13603 0.21421 12.48779 -13.42319 -0.93539 -0.25849 0.88156 0.62307 1.14414 2.90818 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:.8148,-1.4643,.2636;1.0183,-1.7913,-1.097;-.0239,-.3527,.3365;.173,-2.5601,.8909;2.0616,-1.1264,.9223;2.622,-1.8915,1.0626;-1.3101,2.1436,.9108;-2.6889,-.9436,-.6225;-1.6271,2.2845,-.0171;-.5699,2.3058,-.9162;-2.4961,-2.4819,.0734;-2.4374,-3.1678,-.5951;-2.1377,1.4887,-.253;-1.6306,-2.502,.5126;-2.7855,-.0904,-1.1121;-3.6929,-.0551,-1.4207;2.4795,1.7752,-.5524;2.7204,.864,-.7481;2.3742,1.7805,.4185;-.7175,1.7239,2.4543;-1.0121,.8169,2.5667;.2515,1.6458,2.393;-.5207,.0327,-2.7702;.0402,-.6566,-2.3862;-1.3834,-.0816,-2.3274;.1921,2.218,-1.6677;1.0961,2.0832,-1.2309;-.0361,1.3651,-2.1885;2.0334,1.2212,2.1359;2.6751,1.3374,2.8389;2.0688,.2748,1.8507; 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 1115.6201807662 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 2.215e-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 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