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:.6585,-1.0628,1.5017;-.0798,-.7224,.3396;.9218,.1601,2.2074;-.102,-1.8777,2.3198;1.8909,-1.6634,1.0504;2.4037,-2.0308,1.7721;-2.3045,1.4289,1.284;-1.6477,-.2957,-2.4346;-2.5843,1.5748,.3514;-1.4854,1.9922,-.5524;-2.4653,-1.0941,-.8239;-1.6292,-1.1869,-.338;-2.8723,.7089,.0279;-2.9132,-1.9394,-.7689;-1.0368,.309,-2.8854;-.201,-.201,-3.0258;1.5622,1.9646,-.1414;2.0715,1.2342,-.5426;1.4229,1.6729,.7672;-1.7145,1.0127,2.869;-2.0232,.1456,3.1466;-.7579,.8957,2.7905;1.2513,-1.0214,-3.1763;1.7384,-.7881,-3.9684;1.8507,-.8479,-2.4247;-.7435,2.167,-1.256;.172,2.1023,-.8157;-.8336,1.4158,-1.9848;2.8448,-.3643,-1.0193;2.563,-.9226,-.2441;3.8031,-.3928,-1.0514; 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 1104.0431348532 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 2.135e-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 0.010 sec Total time needed 0.025 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:.6585,-1.0628,1.5017;-.0798,-.7224,.3396;.9218,.1601,2.2074;-.102,-1.8777,2.3198;1.8909,-1.6634,1.0504;2.4037,-2.0308,1.7721;-2.3045,1.4289,1.284;-1.6477,-.2957,-2.4346;-2.5843,1.5748,.3514;-1.4854,1.9922,-.5524;-2.4653,-1.0941,-.8239;-1.6292,-1.1869,-.338;-2.8723,.7089,.0279;-2.9132,-1.9394,-.7689;-1.0368,.309,-2.8854;-.201,-.201,-3.0258;1.5622,1.9646,-.1414;2.0715,1.2342,-.5426;1.4229,1.6729,.7672;-1.7145,1.0127,2.869;-2.0232,.1456,3.1466;-.7579,.8957,2.7905;1.2513,-1.0214,-3.1763;1.7384,-.7881,-3.9684;1.8507,-.8479,-2.4247;-.7435,2.167,-1.256;.172,2.1023,-.8157;-.8336,1.4158,-1.9848;2.8448,-.3643,-1.0193;2.563,-.9226,-.2441;3.8031,-.3928,-1.0514; -1010.55789701 1104.04313485 -2114.60103187 -3601.26091031 1486.65987844 -2014.97407464 1004.41617762 2.00611472 61.000154890394 61.000154890394 122.000309780787 -64.260889014825 -5.531794270665 -69.792683285490 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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-11.7387 -11.3133 -10.9173 -10.8495 -10.7306 -10.5072 -10.3933 -10.3495 -10.2536 -10.1699 -9.8937 2.3369 2.9245 3.4625 3.8946 4.2904 4.3908 5.2825 5.8848 6.3449 6.4802 7.1972 7.2460 7.8313 8.1260 8.4696 8.8813 9.2155 9.3050 10.0626 10.0959 10.3696 10.7233 12.7096 13.1196 14.0435 15.2851 20.2925 21.1090 22.2863 22.8128 23.2045 23.2590 23.3016 23.5544 24.1786 24.5660 24.6190 24.9666 25.1141 25.3262 25.7281 26.1048 26.4544 26.5605 26.6921 26.9941 27.1256 27.4552 27.6505 28.1194 28.8962 29.0579 29.4546 29.9058 30.1834 30.4421 30.9375 31.0774 31.3043 31.4643 31.8489 31.9553 32.3019 32.5417 32.6690 32.8352 33.1556 33.3591 33.7706 34.0189 34.3192 34.4561 34.7352 35.4014 35.8284 36.0583 36.1965 36.8523 37.1578 37.5509 37.6455 37.9871 38.7642 39.4381 40.8712 41.4687 41.8566 42.0112 45.1442 46.4457 46.6096 46.8346 46.9669 47.1827 47.4542 47.5907 47.7809 47.7909 47.9508 48.0293 48.0930 48.1279 48.1537 48.2362 48.2809 48.3655 48.4464 48.4920 48.6921 48.8431 48.9984 49.0571 49.2712 49.5518 49.7264 50.3022 50.5532 51.0709 51.3527 51.7197 52.0197 52.5323 52.9866 53.2553 53.4004 53.9182 54.1003 54.8301 56.0279 57.6941 63.3652 65.3474 66.6503 66.8483 67.4393 67.6022 68.2936 68.8349 69.1198 69.6406 69.7256 71.8861 73.2112 73.3232 73.4749 73.8833 74.0168 74.1838 74.8884 75.8111 75.9888 77.9113 79.5606 84.0816 87.9713 89.0680 89.3266 270.8959 688.2873 688.9333 690.5554 691.4022 693.7322 694.8012 695.4379 695.6179 698.3713 889.5619 891.6920 899.6364 -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 0.704534 -0.420983 -0.430274 -0.379216 -0.732886 0.439669 0.466890 0.452177 -0.891584 0.494616 -0.874052 0.472301 0.446235 0.436346 -0.901001 0.469184 -0.874870 0.460398 0.454495 -0.846657 0.436197 0.465539 -0.864356 0.423650 0.463094 -0.898172 0.493579 0.493092 -0.886164 0.496209 0.432008 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 4.2955 9.4210 9.4303 9.3792 8.7329 0.5603 0.5331 0.5478 8.8916 0.5054 8.8741 0.5277 0.5538 0.5637 8.9010 0.5308 8.8749 0.5396 0.5455 8.8467 0.5638 0.5345 8.8644 0.5764 0.5369 8.8982 0.5064 0.5069 8.8862 0.5038 0.5680 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 0.7045 -0.4210 -0.4303 -0.3792 -0.7329 0.4397 0.4669 0.4522 -0.8916 0.4946 -0.8741 0.4723 0.4462 0.4363 -0.9010 0.4692 -0.8749 0.4604 0.4545 -0.8467 0.4362 0.4655 -0.8644 0.4236 0.4631 -0.8982 0.4936 0.4931 -0.8862 0.4962 0.4320 3.6497 0.9827 0.9794 1.0325 1.8954 0.7842 0.8082 0.8098 1.6753 0.7821 1.6781 0.7905 0.8123 0.7930 1.6670 0.8061 1.6956 0.8081 0.7982 1.7040 0.7931 0.7947 1.6701 0.8008 0.8050 1.6779 0.7864 0.7811 1.6855 0.7711 0.7959 3.6497 0.9827 0.9794 1.0325 1.8954 0.7842 0.8082 0.8098 1.6753 0.7821 1.6781 0.7905 0.8123 0.7930 1.6670 0.8061 1.6956 0.8081 0.7982 1.7040 0.7931 0.7947 1.6701 0.8008 0.8050 1.6779 0.7864 0.7811 1.6855 0.7711 0.7959 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8276 0.7977 0.9912 0.9234 0.1016 0.7731 0.1622 0.6538 0.1525 0.7132 0.2454 0.7261 0.5342 0.6790 0.7908 0.6388 0.2636 0.1652 0.6840 0.7385 0.2179 0.1226 0.7890 0.7084 0.8005 0.6767 0.1256 0.5636 0.5152 0.6005 0.7919 0 1 0 2 0 3 0 4 1 11 4 5 4 29 6 8 6 19 7 14 8 9 8 12 9 25 10 11 10 13 14 15 14 27 15 22 16 17 16 18 16 26 17 28 19 20 19 21 22 23 22 24 24 28 25 26 25 27 28 29 28 30 -0.013327918 -1010.460103566953 -2.07124 3.36940 1.29816 6.42175 -7.65709 -1.23534 -14.72427 14.09507 -0.62920 1.89926 4.82753 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:.6581,-1.0623,1.4992;-.0795,-.7231,.3374;.9236,.1607,2.2031;-.1043,-1.8746,2.319;1.8895,-1.6657,1.049;2.402,-2.0328,1.7711;-2.3028,1.4275,1.2843;-1.6466,-.2964,-2.4334;-2.5846,1.5732,.3521;-1.4854,1.9896,-.5514;-2.4656,-1.0944,-.8242;-1.6301,-1.1865,-.337;-2.8726,.707,.0291;-2.9136,-1.9399,-.7684;-1.0362,.3081,-2.885;-.2001,-.2015,-3.0253;1.5617,1.9655,-.1404;2.0711,1.2357,-.5424;1.4222,1.6717,.7677;-1.7124,1.0162,2.8703;-2.0266,.1533,3.1517;-.7574,.8907,2.7855;1.2527,-1.0213,-3.1766;1.7398,-.7849,-3.9673;1.851,-.8483,-2.4242;-.7441,2.1662,-1.2553;.1718,2.1026,-.8157;-.8338,1.4155,-1.9844;2.8456,-.3636,-1.019;2.5632,-.9232,-.2453;3.8039,-.3917,-1.0502; 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 1104.1922003126 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 2.134e-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 0.009 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:.6581,-1.0623,1.4992;-.0795,-.7231,.3374;.9236,.1607,2.2031;-.1043,-1.8746,2.319;1.8895,-1.6657,1.049;2.402,-2.0328,1.7711;-2.3028,1.4275,1.2843;-1.6466,-.2964,-2.4334;-2.5846,1.5732,.3521;-1.4854,1.9896,-.5514;-2.4656,-1.0944,-.8242;-1.6301,-1.1865,-.337;-2.8726,.707,.0291;-2.9136,-1.9399,-.7684;-1.0362,.3081,-2.885;-.2001,-.2015,-3.0253;1.5617,1.9655,-.1404;2.0711,1.2357,-.5424;1.4222,1.6717,.7677;-1.7124,1.0162,2.8703;-2.0266,.1533,3.1517;-.7574,.8907,2.7855;1.2527,-1.0213,-3.1766;1.7398,-.7849,-3.9673;1.851,-.8483,-2.4242;-.7441,2.1662,-1.2553;.1718,2.1026,-.8157;-.8338,1.4155,-1.9844;2.8456,-.3636,-1.019;2.5632,-.9232,-.2453;3.8039,-.3917,-1.0502; -1010.55797489 1104.19220031 -2114.75017520 -3601.54575234 1486.79557714 -2014.97755498 1004.41958009 2.00611139 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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:.6553,-1.0631,1.4899;-.0788,-.7247,.3283;.9241,.1593,2.1917;-.1138,-1.8702,2.3111;1.8846,-1.673,1.0442;2.3951,-2.0401,1.7679;-2.2999,1.4249,1.285;-1.6444,-.3002,-2.4298;-2.5852,1.5676,.3533;-1.4892,1.9853,-.5517;-2.4683,-1.0947,-.8216;-1.6305,-1.1884,-.3384;-2.8739,.7004,.0331;-2.9153,-1.9413,-.7668;-1.0342,.3038,-2.8825;-.1981,-.2053,-3.0229;1.5605,1.9692,-.1391;2.0709,1.2407,-.5421;1.4222,1.6719,.7684;-1.703,1.0272,2.8689;-2.0349,.1793,3.1724;-.7516,.8797,2.7779;1.2577,-1.0204,-3.177;1.7437,-.7751,-3.9651;1.8542,-.848,-2.4235;-.7459,2.1639,-1.2535;.1692,2.1034,-.8116;-.8322,1.4127,-1.9819;2.8488,-.3614,-1.0178;2.5662,-.9223,-.246;3.8072,-.3877,-1.0468; 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 1104.7074344418 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 2.133e-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 0.011 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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0.7899 0.8122 0.7930 1.6668 0.8063 1.6961 0.8083 0.7983 1.7029 0.7934 0.7940 1.6704 0.8007 0.8051 1.6778 0.7865 0.7814 1.6853 0.7717 0.7958 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.8306 0.7961 0.9891 0.9252 0.1015 0.7732 0.1616 0.6531 0.1532 0.7131 0.2462 0.7254 0.5334 0.6785 0.7908 0.6391 0.2632 0.1651 0.6853 0.7377 0.2179 0.1216 0.7899 0.7057 0.8004 0.6771 0.1252 0.5636 0.5159 0.6017 0.7919 0 1 0 2 0 3 0 4 1 11 4 5 4 29 6 8 6 19 7 14 8 9 8 12 9 25 10 11 10 13 14 15 14 27 15 22 16 17 16 18 16 26 17 28 19 20 19 21 22 23 22 24 24 28 25 26 25 27 28 29 28 30 -0.013340782 -1010.460144874614 -2.05790 3.34545 1.28756 6.41452 -7.64936 -1.23483 -14.60412 14.00481 -0.59930 1.88196 4.78356 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:.6518,-1.0674,1.482;-.077,-.7266,.3184;.92,.1539,2.1864;-.1216,-1.8744,2.3;1.8818,-1.6783,1.0408;2.3893,-2.0466,1.766;-2.2992,1.4252,1.2858;-1.6437,-.3043,-2.4286;-2.5863,1.5643,.354;-1.4891,1.9801,-.5477;-2.4701,-1.0976,-.8215;-1.634,-1.1893,-.3349;-2.8719,.6954,.0356;-2.9176,-1.9434,-.7637;-1.0328,.2995,-2.8804;-.1961,-.2089,-3.0193;1.559,1.9738,-.1386;2.0706,1.2462,-.5414;1.4203,1.6752,.7683;-1.694,1.0386,2.8669;-2.0389,.2028,3.1917;-.7454,.8749,2.7708;1.2633,-1.0193,-3.1769;1.7473,-.7659,-3.964;1.8591,-.8464,-2.4229;-.7486,2.1621,-1.2522;.1685,2.1038,-.8143;-.8353,1.412,-1.9809;2.8526,-.3577,-1.0152;2.5675,-.9235,-.2482;3.811,-.3851,-1.0422; 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 1104.8596574866 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 2.136e-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 0.009 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:.6518,-1.0674,1.482;-.077,-.7266,.3184;.92,.1539,2.1864;-.1216,-1.8744,2.3;1.8818,-1.6783,1.0408;2.3893,-2.0466,1.766;-2.2992,1.4252,1.2858;-1.6437,-.3043,-2.4286;-2.5863,1.5643,.354;-1.4891,1.9801,-.5477;-2.4701,-1.0976,-.8215;-1.634,-1.1893,-.3349;-2.8719,.6954,.0356;-2.9176,-1.9434,-.7637;-1.0328,.2995,-2.8804;-.1961,-.2089,-3.0193;1.559,1.9738,-.1386;2.0706,1.2462,-.5414;1.4203,1.6752,.7683;-1.694,1.0386,2.8669;-2.0389,.2028,3.1917;-.7454,.8749,2.7708;1.2633,-1.0193,-3.1769;1.7473,-.7659,-3.964;1.8591,-.8464,-2.4229;-.7486,2.1621,-1.2522;.1685,2.1038,-.8143;-.8353,1.412,-1.9809;2.8526,-.3577,-1.0152;2.5675,-.9235,-.2482;3.811,-.3851,-1.0422; -1010.55818071 1104.85965749 -2115.41783820 -3602.89048642 1487.47264822 -2014.98212969 1004.42394898 2.00610721 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-11.7361 -11.3114 -10.9133 -10.8492 -10.7280 -10.5110 -10.3877 -10.3478 -10.2411 -10.1757 -9.8876 2.3401 2.9270 3.4606 3.8955 4.2929 4.3921 5.2937 5.9016 6.3568 6.4831 7.2171 7.2607 7.8225 8.1013 8.4757 8.8734 9.2518 9.3079 10.0835 10.1032 10.3730 10.7300 12.7437 13.1228 14.0388 15.3045 20.2972 21.1238 22.2921 22.8185 23.2338 23.2702 23.3155 23.5736 24.1813 24.5708 24.6253 24.9763 25.0906 25.3266 25.7282 26.1066 26.4786 26.5734 26.6983 26.9991 27.1084 27.4567 27.6567 28.0965 28.8311 29.0641 29.4739 29.8891 30.1925 30.4557 30.9477 31.0667 31.3042 31.4605 31.8480 31.9533 32.2901 32.5415 32.6798 32.8829 33.1391 33.3538 33.8029 34.0582 34.3337 34.4747 34.7173 35.3855 35.8789 36.0180 36.2024 36.8607 37.2010 37.5486 37.6635 38.0105 38.7325 39.4617 40.8678 41.4688 41.8266 41.9960 45.1528 46.4556 46.6274 46.8418 46.9960 47.2072 47.4496 47.5994 47.7821 47.8039 47.9494 48.0274 48.0817 48.1300 48.1582 48.2408 48.2751 48.3642 48.4478 48.5011 48.7029 48.8469 49.0077 49.0714 49.2866 49.5625 49.7460 50.3175 50.5988 51.0795 51.3858 51.7859 52.0061 52.5379 53.0030 53.2705 53.4249 53.9189 54.1469 54.8401 56.0624 57.6868 63.3937 65.3918 66.6360 67.0168 67.4426 67.6134 68.2726 68.9226 69.1520 69.6484 69.7128 71.9212 73.2138 73.4423 73.4532 73.8902 74.0312 74.1846 74.9663 75.7536 75.9119 77.9274 79.5579 84.1181 88.0265 89.1278 89.3177 270.9184 688.3290 688.9503 690.6439 691.4331 693.7084 694.8607 695.3927 695.6263 698.3927 889.6071 891.6998 899.6414 -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 0.703361 -0.418541 -0.429521 -0.381609 -0.731741 0.439512 0.467023 0.452116 -0.891891 0.494488 -0.874008 0.472956 0.446466 0.436397 -0.901319 0.468934 -0.874158 0.459997 0.454510 -0.848500 0.435156 0.467475 -0.863735 0.423576 0.462734 -0.898154 0.493526 0.493010 -0.885811 0.495642 0.432111 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 4.2966 9.4185 9.4295 9.3816 8.7317 0.5605 0.5330 0.5479 8.8919 0.5055 8.8740 0.5270 0.5535 0.5636 8.9013 0.5311 8.8742 0.5400 0.5455 8.8485 0.5648 0.5325 8.8637 0.5764 0.5373 8.8982 0.5065 0.5070 8.8858 0.5044 0.5679 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 0.7034 -0.4185 -0.4295 -0.3816 -0.7317 0.4395 0.4670 0.4521 -0.8919 0.4945 -0.8740 0.4730 0.4465 0.4364 -0.9013 0.4689 -0.8742 0.4600 0.4545 -0.8485 0.4352 0.4675 -0.8637 0.4236 0.4627 -0.8982 0.4935 0.4930 -0.8858 0.4956 0.4321 3.6512 0.9860 0.9810 1.0290 1.8966 0.7844 0.8080 0.8099 1.6752 0.7820 1.6789 0.7896 0.8124 0.7930 1.6665 0.8064 1.6966 0.8081 0.7983 1.7016 0.7936 0.7938 1.6708 0.8008 0.8053 1.6778 0.7865 0.7815 1.6854 0.7718 0.7959 3.6512 0.9860 0.9810 1.0290 1.8966 0.7844 0.8080 0.8099 1.6752 0.7820 1.6789 0.7896 0.8124 0.7930 1.6665 0.8064 1.6966 0.8081 0.7983 1.7016 0.7936 0.7938 1.6708 0.8008 0.8053 1.6778 0.7865 0.7815 1.6854 0.7718 0.7959 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.8310 0.7951 0.9887 0.9261 0.1016 0.7732 0.1609 0.6527 0.1535 0.7131 0.2471 0.7250 0.5325 0.6781 0.7908 0.6393 0.2627 0.1649 0.6857 0.7381 0.2178 0.1211 0.7905 0.7036 0.8006 0.6775 0.1251 0.5638 0.5165 0.6025 0.7919 0 1 0 2 0 3 0 4 1 11 4 5 4 29 6 8 6 19 7 14 8 9 8 12 9 25 10 11 10 13 14 15 14 27 15 22 16 17 16 18 16 26 17 28 19 20 19 21 22 23 22 24 24 28 25 26 25 27 28 29 28 30 -0.013341631 -1010.460149660234 -2.03829 3.31822 1.27993 6.45191 -7.67940 -1.22749 -14.51380 13.94189 -0.57191 1.86334 4.73623 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:.6496,-1.0716,1.479;-.0759,-.728,.3134;.9153,.1488,2.1875;-.1252,-1.8808,2.2931;1.8811,-1.6805,1.0397;2.3864,-2.0503,1.7654;-2.2972,1.4266,1.2862;-1.6439,-.3071,-2.4283;-2.5863,1.5637,.3545;-1.4923,1.981,-.5489;-2.4722,-1.099,-.8194;-1.6341,-1.1918,-.3363;-2.8704,.6938,.0372;-2.9199,-1.9444,-.7609;-1.0328,.2969,-2.8797;-.1957,-.2109,-3.0181;1.5583,1.9757,-.1396;2.0705,1.2482,-.5414;1.4197,1.6785,.7676;-1.6893,1.045,2.8666;-2.0382,.2144,3.1999;-.7423,.8751,2.7666;1.2663,-1.0181,-3.1771;1.7492,-.7607,-3.964;1.862,-.8448,-2.423;-.7501,2.1613,-1.2526;.1662,2.1042,-.8131;-.835,1.4097,-1.9796;2.8546,-.3561,-1.0137;2.569,-.922,-.247;3.813,-.3837,-1.0401; 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 1104.7513749370 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 2.138e-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 0.010 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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H O H H H O H O H H O H H O H H O H H O H H 4.2962 9.4190 9.4299 9.3812 8.7316 0.5605 0.5329 0.5480 8.8921 0.5054 8.8740 0.5270 0.5534 0.5636 8.9011 0.5311 8.8738 0.5399 0.5457 8.8490 0.5650 0.5324 8.8636 0.5765 0.5373 8.8982 0.5065 0.5071 8.8858 0.5044 0.5679 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 0.7038 -0.4190 -0.4299 -0.3812 -0.7316 0.4395 0.4671 0.4520 -0.8921 0.4946 -0.8740 0.4730 0.4466 0.4364 -0.9011 0.4689 -0.8738 0.4601 0.4543 -0.8490 0.4350 0.4676 -0.8636 0.4235 0.4627 -0.8982 0.4935 0.4929 -0.8858 0.4956 0.4321 3.6504 0.9855 0.9806 1.0296 1.8968 0.7843 0.8080 0.8100 1.6750 0.7819 1.6788 0.7895 0.8124 0.7930 1.6666 0.8064 1.6969 0.8081 0.7982 1.7009 0.7936 0.7940 1.6708 0.8009 0.8054 1.6778 0.7865 0.7816 1.6854 0.7719 0.7959 3.6504 0.9855 0.9806 1.0296 1.8968 0.7843 0.8080 0.8100 1.6750 0.7819 1.6788 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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:.6486,-1.0765,1.4801;-.0751,-.7306,.3122;.9094,.1442,2.1925;-.1248,-1.8889,2.2901;1.8825,-1.6804,1.0403;2.3865,-2.0524,1.7657;-2.2981,1.4293,1.2865;-1.6447,-.3097,-2.4302;-2.5855,1.5655,.3543;-1.4936,1.9826,-.5498;-2.4738,-1.0999,-.8168;-1.6337,-1.1955,-.3381;-2.8701,.6956,.0375;-2.9241,-1.9438,-.7571;-1.034,.2954,-2.8804;-.196,-.2111,-3.0184;1.5569,1.9746,-.1398;2.071,1.2475,-.5401;1.4178,1.6803,.7679;-1.6856,1.0486,2.8652;-2.0331,.219,3.1985;-.7388,.8787,2.7665;1.2685,-1.0148,-3.1777;1.7508,-.7576,-3.9649;1.8646,-.8419,-2.4238;-.7515,2.1612,-1.2546;.1648,2.1034,-.8157;-.8371,1.4088,-1.9807;2.8553,-.3552,-1.0122;2.5699,-.9198,-.2445;3.8137,-.3831,-1.0389; 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 1104.5040854178 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 2.140e-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 0.011 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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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:.6487,-1.078,1.4799;-.0752,-.7326,.3119;.9095,.143,2.1919;-.1246,-1.8897,2.2903;1.8828,-1.6814,1.0402;2.3866,-2.0541,1.7655;-2.2955,1.4306,1.2855;-1.6446,-.3106,-2.4311;-2.5857,1.5655,.3539;-1.4957,1.9824,-.5514;-2.4745,-1.1004,-.8168;-1.6352,-1.1957,-.3365;-2.8693,.6948,.0384;-2.9262,-1.9436,-.7551;-1.0341,.2946,-2.8813;-.1959,-.2114,-3.0191;1.5559,1.9739,-.1391;2.0699,1.2468,-.5396;1.4161,1.6791,.7684;-1.6827,1.0516,2.8636;-2.0349,.2254,3.2031;-.7366,.8751,2.7628;1.2701,-1.0126,-3.1784;1.7527,-.7535,-3.9647;1.8652,-.8402,-2.4236;-.7524,2.1606,-1.2554;.163,2.1031,-.8149;-.8367,1.4077,-1.9809;2.8558,-.3543,-1.0113;2.5698,-.9205,-.2449;3.8142,-.3823,-1.0373; 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 1104.4814880866 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 2.140e-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 0.008 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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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:.649,-1.0792,1.4806;-.0759,-.7347,.3135;.9097,.1418,2.1923;-.1233,-1.891,2.2918;1.8834,-1.6819,1.0407;2.3873,-2.0557,1.7655;-2.294,1.4314,1.2844;-1.6442,-.3118,-2.4318;-2.5858,1.566,.3532;-1.4954,1.9807,-.5514;-2.4759,-1.0995,-.815;-1.6357,-1.1961,-.3365;-2.8691,.695,.0384;-2.9284,-1.9422,-.7527;-1.0345,.2938,-2.8824;-.1956,-.2111,-3.0203;1.5543,1.9723,-.1382;2.069,1.2453,-.5382;1.4138,1.6771,.7691;-1.6801,1.0536,2.8617;-2.0355,.23,3.205;-.7348,.8725,2.7589;1.2715,-1.0102,-3.1793;1.7545,-.7488,-3.9647;1.8655,-.8384,-2.4237;-.7532,2.16,-1.2565;.1624,2.102,-.8171;-.8387,1.4079,-1.9827;2.8557,-.3543,-1.0106;2.5703,-.9204,-.244;3.8141,-.3808,-1.0362; 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 1104.4683404568 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 2.138e-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 0.031 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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-11.7360 -11.3150 -10.9150 -10.8477 -10.7243 -10.5089 -10.3870 -10.3434 -10.2438 -10.1736 -9.8899 2.3407 2.9301 3.4603 3.8951 4.2903 4.3876 5.2909 5.8997 6.3546 6.4959 7.2263 7.2809 7.8184 8.1106 8.4715 8.8687 9.2590 9.3033 10.0738 10.0897 10.3755 10.7217 12.7129 13.1206 14.0477 15.3003 20.3046 21.1229 22.3027 22.8132 23.2241 23.2686 23.3217 23.5842 24.1928 24.5725 24.6313 24.9790 25.0814 25.3292 25.7225 26.0954 26.4813 26.5778 26.7016 26.9986 27.1021 27.4472 27.6618 28.0898 28.8099 29.0612 29.4739 29.8774 30.1989 30.4343 30.9455 31.0822 31.2862 31.4571 31.8545 31.9516 32.2964 32.5484 32.6851 32.8965 33.1436 33.3510 33.8128 34.0412 34.3299 34.4657 34.7211 35.3824 35.9126 35.9861 36.2128 36.8484 37.1978 37.5569 37.6563 37.9944 38.7358 39.4621 40.8705 41.4691 41.8164 41.9892 45.1453 46.4499 46.6304 46.8350 46.9824 47.2043 47.4537 47.6022 47.7854 47.8131 47.9561 48.0306 48.0862 48.1327 48.1590 48.2410 48.2740 48.3687 48.4450 48.5000 48.6959 48.8421 49.0046 49.0637 49.2719 49.5656 49.7437 50.3113 50.5999 51.0793 51.3841 51.8172 51.9848 52.5271 52.9950 53.2719 53.4187 53.9136 54.1645 54.8457 56.0383 57.6647 63.3729 65.3535 66.6486 67.0899 67.4455 67.6288 68.2620 68.9551 69.1508 69.6287 69.7151 71.9120 73.2188 73.4413 73.5784 73.8903 74.0409 74.1720 75.0150 75.7459 75.8926 77.9264 79.5713 84.0942 87.9910 89.0941 89.3358 270.8753 688.3513 688.9661 690.6854 691.4133 693.7042 694.8856 695.3933 695.6048 698.3887 889.5740 891.7009 899.5952 -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 0.704552 -0.419873 -0.430428 -0.379711 -0.731681 0.439565 0.467314 0.451813 -0.892286 0.494702 -0.874054 0.472940 0.446776 0.436308 -0.900767 0.469002 -0.873927 0.460201 0.453944 -0.849921 0.434705 0.468010 -0.863698 0.423534 0.462717 -0.898123 0.493367 0.492948 -0.885768 0.495732 0.432109 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 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0.7896 0.8124 0.7931 1.6669 0.8063 1.6964 0.8080 0.7983 1.6999 0.7937 0.7941 1.6707 0.8008 0.8053 1.6779 0.7867 0.7816 1.6855 0.7717 0.7959 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.8291 0.7922 0.9919 0.9265 0.1016 0.7731 0.1607 0.6519 0.1540 0.7141 0.2483 0.7243 0.5309 0.6782 0.7909 0.6395 0.2622 0.1646 0.6853 0.7396 0.2169 0.1214 0.7912 0.7006 0.8006 0.6778 0.1248 0.5649 0.5171 0.6027 0.7919 0 1 0 2 0 3 0 4 1 11 4 5 4 29 6 8 6 19 7 14 8 9 8 12 9 25 10 11 10 13 14 15 14 27 15 22 16 17 16 18 16 26 17 28 19 20 19 21 22 23 22 24 24 28 25 26 25 27 28 29 28 30 -0.013329944 -1010.460162813584 -2.01885 3.29147 1.27261 6.56047 -7.77842 -1.21796 -14.48333 13.92616 -0.55717 1.84754 4.69607 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:.649,-1.0792,1.4806;-.0759,-.7347,.3135;.9097,.1418,2.1923;-.1233,-1.891,2.2918;1.8834,-1.6819,1.0407;2.3873,-2.0557,1.7655;-2.294,1.4314,1.2844;-1.6442,-.3118,-2.4318;-2.5858,1.566,.3532;-1.4954,1.9807,-.5514;-2.4759,-1.0995,-.815;-1.6357,-1.1961,-.3365;-2.8691,.695,.0384;-2.9284,-1.9422,-.7527;-1.0345,.2938,-2.8824;-.1956,-.2111,-3.0203;1.5543,1.9723,-.1382;2.069,1.2453,-.5382;1.4138,1.6771,.7691;-1.6801,1.0536,2.8617;-2.0355,.23,3.205;-.7348,.8725,2.7589;1.2715,-1.0102,-3.1793;1.7545,-.7488,-3.9647;1.8655,-.8384,-2.4237;-.7532,2.16,-1.2565;.1624,2.102,-.8171;-.8387,1.4079,-1.9827;2.8557,-.3543,-1.0106;2.5703,-.9204,-.244;3.8141,-.3808,-1.0362; 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 1104.4683404568 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 2.138e-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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