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:.6475,-1.316,1.1017;.3904,-2.643,.7813;-.4847,-.5364,.8258;.9746,-1.2114,2.4642;1.7432,-.7704,.2672;2.5769,-1.1975,.4838;-1.9923,.7786,.9636;-1.1795,-2.5466,-.9455;-2.4121,1.4737,.4429;-1.1983,2.3019,-.0802;1.0638,-.8203,-2.3454;1.3817,-.815,-1.4119;-2.7276,.9989,-.3514;1.785,-1.1426,-2.889;-1.359,-2.2109,-1.8301;-.4954,-1.8892,-2.1385;1.6604,1.9923,.6733;1.5552,1.9841,1.6515;1.813,1.0528,.4525;1.2752,1.4832,3.3153;.4164,1.7277,3.665;1.242,.521,3.2161;-.4602,1.4849,-2.7406;-1.3312,1.0517,-2.6763;.1782,.7474,-2.7233;-.3773,2.7056,-.5299;.4932,2.4232,.0046;-.3496,2.2812,-1.4699;-2.734,.0383,-1.9159;-3.5454,-.12,-2.4023;-2.2823,-.8442,-1.8226; 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 1106.7222185436 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 1.993e-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 0.019 sec Total time needed 0.040 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:.6475,-1.316,1.1017;.3904,-2.643,.7813;-.4847,-.5364,.8258;.9746,-1.2114,2.4642;1.7432,-.7704,.2672;2.5769,-1.1975,.4838;-1.9923,.7786,.9636;-1.1795,-2.5466,-.9455;-2.4121,1.4737,.4429;-1.1983,2.3019,-.0802;1.0638,-.8203,-2.3454;1.3817,-.815,-1.4119;-2.7276,.9989,-.3514;1.785,-1.1426,-2.889;-1.359,-2.2109,-1.8301;-.4954,-1.8892,-2.1385;1.6604,1.9923,.6733;1.5552,1.9841,1.6515;1.813,1.0528,.4525;1.2752,1.4832,3.3153;.4164,1.7277,3.665;1.242,.521,3.2161;-.4602,1.4849,-2.7406;-1.3312,1.0517,-2.6763;.1782,.7474,-2.7233;-.3773,2.7056,-.5299;.4932,2.4232,.0046;-.3496,2.2812,-1.4699;-2.734,.0383,-1.9159;-3.5454,-.12,-2.4023;-2.2823,-.8442,-1.8226; -1010.56634748 1106.72221854 -2117.28856603 -3605.98961174 1488.70104571 -2014.96794350 1004.40159601 2.00613774 60.999947285117 60.999947285117 121.999894570234 -64.257247435917 -5.534032043212 -69.791279479129 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 -681.6263 -681.5333 -681.2785 -531.5615 -531.2107 -530.9376 -530.7615 -530.7398 -530.6809 -530.6770 -530.6250 -530.5698 -191.9760 -35.4866 -34.2669 -34.0733 -32.1162 -31.2517 -31.0285 -30.8584 -30.7215 -30.5927 -30.4697 -30.2682 -30.1950 -17.5618 -17.4624 -17.2588 -17.2258 -16.9065 -16.6229 -16.5521 -16.4735 -16.4297 -16.2982 -15.7672 -15.1127 -15.0511 -14.0533 -13.8526 -13.4742 -13.1740 -13.0329 -12.7479 -12.6897 -12.6107 -12.5153 -12.4050 -12.0931 -11.8457 -11.7938 -11.3497 -11.2284 -10.9983 -10.7767 -10.6085 -10.5623 -10.5078 -10.3812 -10.3734 -10.2991 2.1362 3.1006 3.1333 3.9162 4.4318 4.4852 5.0723 5.8652 6.3088 6.8447 7.1158 7.4666 7.6109 8.1819 8.3753 8.6203 8.7791 9.1192 9.4293 9.6824 10.2635 10.8717 12.0633 13.2988 14.0776 15.2645 20.2316 20.6564 22.0251 22.8221 22.8715 23.2462 23.3506 23.7049 23.8625 23.9493 24.0147 24.6417 25.3760 25.5056 25.6512 26.1385 26.1611 26.4820 26.7284 26.9238 27.3927 27.6779 28.1232 28.3005 28.8409 28.9882 29.4551 29.5597 30.3207 30.6300 30.9324 31.0547 31.2998 31.6264 31.7895 31.9247 32.1296 32.5535 32.5861 32.9413 33.1351 33.3225 33.5983 33.8915 34.0628 34.3942 35.2163 35.5387 35.8669 36.3159 36.3742 36.7724 37.3491 37.6092 37.8281 38.2187 38.9485 39.1916 40.4701 40.5850 41.3698 41.5906 45.4407 46.1062 46.2866 46.5678 46.7811 46.9016 47.3054 47.5458 47.6169 47.6507 47.7735 47.8437 47.8948 47.9342 48.0433 48.0874 48.2044 48.2306 48.3195 48.3737 48.6475 48.6624 48.9171 49.1130 49.3498 49.5046 49.5760 49.8271 50.1368 50.5330 50.8096 51.5412 52.0471 52.7919 53.0004 53.2668 53.4698 53.9768 54.1372 54.4632 56.0165 57.4202 61.6665 66.3271 66.5483 66.7945 67.1478 67.5703 67.7793 68.1529 69.0264 69.2444 69.8050 71.1603 72.1571 72.5513 72.8852 73.4079 73.6057 73.8726 74.5847 74.8759 75.3350 77.7193 79.3034 83.8399 88.2976 89.0634 89.2789 270.6611 687.0414 689.0931 691.2105 691.8983 693.3551 694.1688 695.0494 695.6669 698.0031 890.6993 891.7451 899.8601 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 0.718240 -0.384075 -0.411386 -0.397217 -0.772108 0.444776 0.451520 0.458241 -0.872051 0.483000 -0.881512 0.481875 0.459504 0.435845 -0.870449 0.451992 -0.902863 0.466516 0.467562 -0.849483 0.427905 0.464801 -0.889862 0.451003 0.457956 -0.896421 0.498713 0.490249 -0.887497 0.435841 0.469384 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 4.2818 9.3841 9.4114 9.3972 8.7721 0.5552 0.5485 0.5418 8.8721 0.5170 8.8815 0.5181 0.5405 0.5642 8.8704 0.5480 8.9029 0.5335 0.5324 8.8495 0.5721 0.5352 8.8899 0.5490 0.5420 8.8964 0.5013 0.5098 8.8875 0.5642 0.5306 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 0.7182 -0.3841 -0.4114 -0.3972 -0.7721 0.4448 0.4515 0.4582 -0.8721 0.4830 -0.8815 0.4819 0.4595 0.4358 -0.8704 0.4520 -0.9029 0.4665 0.4676 -0.8495 0.4279 0.4648 -0.8899 0.4510 0.4580 -0.8964 0.4987 0.4902 -0.8875 0.4358 0.4694 3.6357 1.0252 0.9923 1.0198 1.8723 0.7808 0.8005 0.7890 1.7007 0.7977 1.6853 0.7871 0.8082 0.7931 1.6895 0.8113 1.6747 0.8076 0.8002 1.6898 0.7979 0.7956 1.6791 0.8154 0.8095 1.6795 0.7739 0.7869 1.6795 0.7923 0.8066 3.6357 1.0252 0.9923 1.0198 1.8723 0.7808 0.8005 0.7890 1.7007 0.7977 1.6853 0.7871 0.8082 0.7931 1.6895 0.8113 1.6747 0.8076 0.8002 1.6898 0.7979 0.7956 1.6791 0.8154 0.8095 1.6795 0.7739 0.7869 1.6795 0.7923 0.8066 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9578 0.8851 0.8973 0.7853 0.7728 0.1504 0.1192 0.7417 0.7503 0.2274 0.6881 0.5674 0.6290 0.7897 0.1062 0.1170 0.1189 0.7046 0.1849 0.6592 0.6760 0.2716 0.1486 0.7988 0.7066 0.6982 0.6912 0.2402 0.1158 0.4988 0.5459 0.7898 0.6170 0 1 0 2 0 3 0 4 4 5 4 11 4 18 6 8 7 14 8 9 8 12 9 25 10 11 10 13 10 15 10 24 12 28 14 15 14 30 16 17 16 18 16 26 17 19 19 20 19 21 22 23 22 24 22 27 23 28 25 26 25 27 28 29 28 30 -0.013723791 -1010.465493629914 -4.43582 4.40187 -0.03396 12.25333 -12.58390 -0.33058 -12.98218 11.95571 -1.02647 1.07893 2.74241 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:.6479,-1.3162,1.1023;.39,-2.643,.7827;-.4838,-.5362,.8262;.9746,-1.2113,2.4648;1.7436,-.7714,.2675;2.5771,-1.1988,.4839;-1.9951,.7784,.9643;-1.1792,-2.546,-.9455;-2.4137,1.4739,.4432;-1.1979,2.3003,-.0789;1.0647,-.8197,-2.3451;1.3826,-.8149,-1.4116;-2.7276,1.0003,-.3525;1.7855,-1.1429,-2.889;-1.3584,-2.2105,-1.8301;-.4947,-1.8887,-2.1386;1.6606,1.9924,.6727;1.5565,1.9839,1.6514;1.8148,1.0533,.4518;1.2752,1.483,3.3147;.4183,1.7286,3.6682;1.2406,.5209,3.2143;-.4611,1.4846,-2.7405;-1.3321,1.0513,-2.6773;.1775,.7473,-2.7237;-.3782,2.7054,-.5295;.494,2.4252,.0037;-.3502,2.2806,-1.4692;-2.7345,.0373,-1.915;-3.5455,-.1182,-2.403;-2.2834,-.8458,-1.8261; 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 1106.6615896055 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 1.993e-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 0.020 sec Total time needed 0.041 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:.6479,-1.3162,1.1023;.39,-2.643,.7827;-.4838,-.5362,.8262;.9746,-1.2113,2.4648;1.7436,-.7714,.2675;2.5771,-1.1988,.4839;-1.9951,.7784,.9643;-1.1792,-2.546,-.9455;-2.4137,1.4739,.4432;-1.1979,2.3003,-.0789;1.0647,-.8197,-2.3451;1.3826,-.8149,-1.4116;-2.7276,1.0003,-.3525;1.7855,-1.1429,-2.889;-1.3584,-2.2105,-1.8301;-.4947,-1.8887,-2.1386;1.6606,1.9924,.6727;1.5565,1.9839,1.6514;1.8148,1.0533,.4518;1.2752,1.483,3.3147;.4183,1.7286,3.6682;1.2406,.5209,3.2143;-.4611,1.4846,-2.7405;-1.3321,1.0513,-2.6773;.1775,.7473,-2.7237;-.3782,2.7054,-.5295;.494,2.4252,.0037;-.3502,2.2806,-1.4692;-2.7345,.0373,-1.915;-3.5455,-.1182,-2.403;-2.2834,-.8458,-1.8261; -1010.56631716 1106.66158961 -2117.22790676 -3605.87796556 1488.65005879 -2014.96755381 1004.40123666 2.00613807 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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 4.2820 9.3839 9.4114 9.3972 8.7720 0.5553 0.5485 0.5417 8.8719 0.5170 8.8815 0.5181 0.5404 0.5642 8.8705 0.5480 8.9030 0.5334 0.5325 8.8498 0.5720 0.5351 8.8898 0.5491 0.5420 8.8964 0.5010 0.5098 8.8876 0.5643 0.5305 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 0.7180 -0.3839 -0.4114 -0.3972 -0.7720 0.4447 0.4515 0.4583 -0.8719 0.4830 -0.8815 0.4819 0.4596 0.4358 -0.8705 0.4520 -0.9030 0.4666 0.4675 -0.8498 0.4280 0.4649 -0.8898 0.4509 0.4580 -0.8964 0.4990 0.4902 -0.8876 0.4357 0.4695 3.6360 1.0254 0.9922 1.0198 1.8723 0.7808 0.8004 0.7889 1.7009 0.7977 1.6853 0.7872 0.8081 0.7931 1.6894 0.8114 1.6746 0.8074 0.8002 1.6895 0.7979 0.7955 1.6791 0.8155 0.8094 1.6796 0.7737 0.7869 1.6793 0.7924 0.8064 3.6360 1.0254 0.9922 1.0198 1.8723 0.7808 0.8004 0.7889 1.7009 0.7977 1.6853 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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:.6482,-1.3162,1.1027;.3897,-2.6429,.7837;-.4831,-.5357,.8265;.9748,-1.2111,2.4653;1.7442,-.7722,.2679;2.5772,-1.2004,.4841;-1.9971,.7791,.9653;-1.1801,-2.5454,-.9463;-2.4149,1.4739,.4426;-1.1995,2.3011,-.0799;1.0655,-.8195,-2.3449;1.383,-.8147,-1.4113;-2.7282,.9992,-.3526;1.7862,-1.143,-2.8886;-1.3584,-2.2098,-1.8312;-.4943,-1.8879,-2.1386;1.6611,1.9928,.6722;1.557,1.984,1.651;1.8158,1.0539,.4511;1.2762,1.4824,3.3139;.4208,1.7297,3.6701;1.2394,.5204,3.2128;-.461,1.4847,-2.7407;-1.3321,1.0517,-2.6774;.1775,.7473,-2.7236;-.3785,2.705,-.5292;.4927,2.4236,.0051;-.35,2.2803,-1.4688;-2.7348,.0374,-1.9163;-3.5459,-.1195,-2.4036;-2.2831,-.8451,-1.8251; 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 1106.5968502199 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 1.993e-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 0.026 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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0.7931 1.6895 0.8114 1.6749 0.8074 0.8003 1.6892 0.7979 0.7955 1.6792 0.8155 0.8094 1.6797 0.7738 0.7869 1.6793 0.7924 0.8065 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.9582 0.8855 0.8968 0.7857 0.7728 0.1505 0.1187 0.7421 0.7504 0.2274 0.6880 0.5674 0.6290 0.7897 0.1063 0.1169 0.1189 0.7045 0.1850 0.6590 0.6765 0.2716 0.1486 0.7987 0.7059 0.6983 0.6913 0.2401 0.1157 0.4987 0.5461 0.7898 0.6169 0 1 0 2 0 3 0 4 4 5 4 11 4 18 6 8 7 14 8 9 8 12 9 25 10 11 10 13 10 15 10 24 12 28 14 15 14 30 16 17 16 18 16 26 17 19 19 20 19 21 22 23 22 24 22 27 23 28 25 26 25 27 28 29 28 30 -0.013718043 -1010.465491410880 -4.43917 4.40438 -0.03479 12.25363 -12.58098 -0.32735 -12.99204 11.96549 -1.02655 1.07804 2.74016 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:.6482,-1.3162,1.1027;.3897,-2.6429,.7837;-.4831,-.5357,.8265;.9748,-1.2111,2.4653;1.7442,-.7722,.2679;2.5772,-1.2004,.4841;-1.9971,.7791,.9653;-1.1801,-2.5454,-.9463;-2.4149,1.4739,.4426;-1.1995,2.3011,-.0799;1.0655,-.8195,-2.3449;1.383,-.8147,-1.4113;-2.7282,.9992,-.3526;1.7862,-1.143,-2.8886;-1.3584,-2.2098,-1.8312;-.4943,-1.8879,-2.1386;1.6611,1.9928,.6722;1.557,1.984,1.651;1.8158,1.0539,.4511;1.2762,1.4824,3.3139;.4208,1.7297,3.6701;1.2394,.5204,3.2128;-.461,1.4847,-2.7407;-1.3321,1.0517,-2.6774;.1775,.7473,-2.7236;-.3785,2.705,-.5292;.4927,2.4236,.0051;-.35,2.2803,-1.4688;-2.7348,.0374,-1.9163;-3.5459,-.1195,-2.4036;-2.2831,-.8451,-1.8251; 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 1106.5968502199 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 1.993e-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 0.027 sec Total time needed 0.048 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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