Orca 5.0.3 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 H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:.0096,-1.604,-.4904;1.1938,-2.2015,-.8959;-1.1035,-2.233,-1.0153;-.0588,-1.5771,.9088;.0232,-.1888,-1.0288;-.815,.3784,-.8171;.8725,.3544,-.7897;.8469,2.8596,-.097;1.4132,.89,2.5113;.0043,2.6918,3.4532;2.0787,1.0947,-.4048;2.2204,.8339,.5444;-1.9974,1.1929,-.4784;-2.1943,.9566,.4672;2.7814,.6507,-.9273;-2.709,.7888,-1.0197;2.0871,.3029,2.1247;1.6647,-.5585,2.0583;.0761,3.2365,.3465;-.6917,2.8979,-.1318;-.0082,2.0564,2.7346;.0264,2.5767,1.8924;-3.5698,-.5166,-1.9124;-3.0164,-1.2738,-1.6926;-3.5657,-.4681,-2.8691;-2.1801,.4396,2.0546;-1.8102,-.4471,2.0157;-1.489,.9878,2.4677;3.5881,-.6959,-1.8127;3.5624,-.6621,-2.7728;2.9864,-1.4089,-1.5687; 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 1089.9621827743 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 1.942e-02 Time for diagonalization 0.131 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.016 sec Total time needed 0.148 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;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:.0096,-1.604,-.4904;1.1938,-2.2015,-.8959;-1.1035,-2.233,-1.0153;-.0588,-1.5771,.9088;.0232,-.1888,-1.0288;-.815,.3784,-.8171;.8725,.3544,-.7897;.8469,2.8596,-.097;1.4132,.89,2.5113;.0043,2.6918,3.4532;2.0787,1.0947,-.4048;2.2204,.8339,.5444;-1.9974,1.1929,-.4784;-2.1943,.9566,.4672;2.7814,.6507,-.9273;-2.709,.7888,-1.0197;2.0871,.3029,2.1247;1.6647,-.5585,2.0583;.0761,3.2365,.3465;-.6917,2.8979,-.1318;-.0082,2.0564,2.7346;.0264,2.5767,1.8924;-3.5698,-.5166,-1.9124;-3.0164,-1.2738,-1.6926;-3.5657,-.4681,-2.8691;-2.1801,.4396,2.0546;-1.8102,-.4471,2.0157;-1.489,.9878,2.4677;3.5881,-.6959,-1.8127;3.5624,-.6621,-2.7728;2.9864,-1.4089,-1.5687; -1010.55567403 1089.96218277 -2100.51785680 -3572.31171295 1471.79385615 -2014.96531873 1004.40964470 2.00611905 61.000033575466 61.000033575466 122.000067150931 -64.255611954464 -5.527920115537 -69.783532070002 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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-11.4286 -10.8767 -10.8321 -10.7384 -10.6928 -10.5173 -10.4106 -10.2662 -10.2331 2.1608 2.9810 3.1240 3.9213 4.0101 4.4677 5.3417 5.6818 5.8141 6.2231 6.8543 7.4682 7.5183 7.8541 7.9763 8.5413 8.7914 8.9063 9.0394 9.0924 10.0874 10.6779 11.4045 13.0849 14.1799 14.9439 21.4173 21.9968 22.0330 22.8299 22.9683 23.0371 23.1545 23.8099 23.9602 24.2225 24.4120 25.0925 25.1225 25.7366 25.8389 26.0110 26.4009 26.5149 26.6301 26.9139 27.1500 27.5288 27.6241 28.3339 28.4479 28.7330 29.6169 29.6353 29.8199 29.8872 30.4544 30.5424 30.8793 31.2075 31.4576 31.9462 32.1678 32.5860 32.6114 32.7734 32.9435 33.3754 33.8844 34.1775 34.4333 34.8825 35.1243 35.2280 35.4347 35.7638 36.6838 36.7475 36.8666 37.1187 38.2166 38.3087 39.0703 39.3368 40.1188 40.5528 41.2894 42.2521 45.0737 45.5288 46.0047 46.2487 47.4057 47.4955 47.5691 47.6836 47.7314 47.7854 47.8389 47.8673 47.9120 47.9615 48.0861 48.1730 48.2018 48.3387 48.3440 48.4441 48.5994 48.7173 48.7848 48.8817 49.0029 49.0556 49.2750 49.5606 50.0394 50.1148 51.3283 51.6033 52.1970 52.2592 52.5225 52.7812 53.4537 53.5632 53.7984 54.1911 54.9772 56.8658 59.8708 65.0086 65.2826 65.6363 66.8869 67.0674 67.3060 67.4982 69.1754 69.1831 69.7665 70.8013 70.8849 72.2137 72.5892 72.7669 73.2600 73.3809 74.5937 74.7608 74.8085 76.7909 80.3766 82.2766 88.7036 88.9878 89.3776 270.3327 686.0341 688.5398 688.9541 691.3503 691.5413 693.6288 694.7948 696.2401 699.2253 890.5706 891.3529 899.7534 -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 H H O H O H H H O H O H O H O H H O H H O H H 0.736186 -0.380314 -0.374989 -0.400867 -0.819071 0.499850 0.499608 0.451789 0.451051 0.438468 -0.924583 0.468119 -0.925027 0.467307 0.469308 0.469136 -0.867103 0.444510 -0.860595 0.451509 -0.881038 0.465587 -0.834812 0.451597 0.431888 -0.865347 0.442261 0.452201 -0.840135 0.429416 0.454091 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 H H O H O H H H O H O H O H O H H O H H O H H 4.2638 9.3803 9.3750 9.4009 8.8191 0.5002 0.5004 0.5482 0.5489 0.5615 8.9246 0.5319 8.9250 0.5327 0.5307 0.5309 8.8671 0.5555 8.8606 0.5485 8.8810 0.5344 8.8348 0.5484 0.5681 8.8653 0.5577 0.5478 8.8401 0.5706 0.5459 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 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 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7362 -0.3803 -0.3750 -0.4009 -0.8191 0.4998 0.4996 0.4518 0.4511 0.4385 -0.9246 0.4681 -0.9250 0.4673 0.4693 0.4691 -0.8671 0.4445 -0.8606 0.4515 -0.8810 0.4656 -0.8348 0.4516 0.4319 -0.8653 0.4423 0.4522 -0.8401 0.4294 0.4541 3.6111 1.0310 1.0355 1.0074 1.7996 0.7754 0.7747 0.7998 0.8143 0.7903 1.6709 0.8072 1.6700 0.8081 0.8037 0.8029 1.6847 0.7986 1.6925 0.8000 1.6875 0.8080 1.6975 0.7963 0.7944 1.6862 0.7992 0.8133 1.6929 0.7966 0.7988 3.6111 1.0310 1.0355 1.0074 1.7996 0.7754 0.7747 0.7998 0.8143 0.7903 1.6709 0.8072 1.6700 0.8081 0.8037 0.8029 1.6847 0.7986 1.6925 0.8000 1.6875 0.8080 1.6975 0.7963 0.7944 1.6862 0.7992 0.8133 1.6929 0.7966 0.7988 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9356 0.9575 0.9042 0.7273 0.5083 0.5055 0.2561 0.2585 0.7407 0.6976 0.1161 0.7877 0.6242 0.6649 0.1802 0.6240 0.6676 0.1814 0.1359 0.1325 0.7629 0.7410 0.1751 0.6290 0.1171 0.7488 0.7952 0.7673 0.6958 0.7975 0.7358 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 8 20 9 20 10 11 10 14 11 16 12 13 12 15 13 25 14 28 15 22 16 17 18 19 18 21 20 21 20 27 22 23 22 24 25 26 25 27 28 29 28 30 -0.013536705 -1010.460208832724 -0.09076 -0.01825 -0.10901 18.69658 -17.75669 0.93989 3.62319 -4.35525 -0.73206 1.19633 3.04082 Orca 5.0.3 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 H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:.0096,-1.6051,-.4936;1.1946,-2.2011,-.8994;-1.1036,-2.2326,-1.0202;-.0594,-1.5797,.9056;.0233,-.1892,-1.0278;-.8152,.378,-.816;.8734,.3537,-.7895;.8486,2.8508,-.098;1.4143,.8906,2.5122;.0047,2.6949,3.4514;2.0777,1.0969,-.403;2.22,.8329,.5452;-1.9964,1.194,-.4762;-2.1944,.9554,.4686;2.7793,.653,-.9266;-2.706,.7895,-1.0189;2.0882,.3038,2.1252;1.6644,-.5571,2.0573;.0788,3.231,.3442;-.6896,2.8916,-.1325;-.0074,2.0575,2.7346;.0218,2.5752,1.89;-3.5679,-.5182,-1.9108;-3.0131,-1.275,-1.6918;-3.5588,-.4643,-2.8681;-2.1819,.4418,2.0562;-1.8102,-.4444,2.0173;-1.4907,.9909,2.4681;3.5856,-.6949,-1.8129;3.5508,-.6574,-2.7707;2.9854,-1.4084,-1.5651; 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 1090.1508579430 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 1.939e-02 Time for diagonalization 0.011 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.114 sec Total time needed 0.126 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;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:.0096,-1.6051,-.4936;1.1946,-2.2011,-.8994;-1.1036,-2.2326,-1.0202;-.0594,-1.5797,.9056;.0233,-.1892,-1.0278;-.8152,.378,-.816;.8734,.3537,-.7895;.8486,2.8508,-.098;1.4143,.8906,2.5122;.0047,2.6949,3.4514;2.0777,1.0969,-.403;2.22,.8329,.5452;-1.9964,1.194,-.4762;-2.1944,.9554,.4686;2.7793,.653,-.9266;-2.706,.7895,-1.0189;2.0882,.3038,2.1252;1.6644,-.5571,2.0573;.0788,3.231,.3442;-.6896,2.8916,-.1325;-.0074,2.0575,2.7346;.0218,2.5752,1.89;-3.5679,-.5182,-1.9108;-3.0131,-1.275,-1.6918;-3.5588,-.4643,-2.8681;-2.1819,.4418,2.0562;-1.8102,-.4444,2.0173;-1.4907,.9909,2.4681;3.5856,-.6949,-1.8129;3.5508,-.6574,-2.7707;2.9854,-1.4084,-1.5651; -1010.55585040 1090.15085794 -2100.70670834 -3572.65911448 1471.95240614 -2014.96697856 1004.41112816 2.00611774 61.000031593883 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24 25 26 27 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:.0107,-1.6079,-.5022;1.1981,-2.1996,-.9078;-1.1003,-2.2341,-1.035;-.0617,-1.5882,.8971;.0236,-.1907,-1.0263;-.8162,.3756,-.814;.8733,.353,-.7879;.852,2.8314,-.0995;1.4164,.8932,2.5138;.0049,2.702,3.4457;2.0759,1.1004,-.4003;2.2173,.8397,.5493;-1.9942,1.195,-.4721;-2.1921,.9607,.474;2.7797,.6563,-.9195;-2.7048,.7896,-1.0113;2.0885,.3051,2.1249;1.6606,-.5544,2.0571;.0815,3.2158,.3386;-.686,2.8725,-.1368;-.0116,2.0603,2.7328;.0328,2.5712,1.8837;-3.5599,-.5204,-1.9092;-3.0055,-1.278,-1.69;-3.5383,-.4565,-2.8671;-2.1864,.4471,2.059;-1.8114,-.4383,2.0234;-1.497,.9977,2.4724;3.5764,-.6918,-1.8138;3.5177,-.6454,-2.7679;2.9819,-1.4072,-1.5565; 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 1090.7600558528 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 1.934e-02 Time for diagonalization 0.016 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 0.028 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 O H O H H O H H O H H 4.2640 9.3806 9.3749 9.4008 8.8180 0.5001 0.5005 0.5476 0.5492 0.5617 8.9249 0.5318 8.9253 0.5324 0.5304 0.5308 8.8661 0.5556 8.8624 0.5481 8.8818 0.5347 8.8346 0.5482 0.5686 8.8643 0.5584 0.5476 8.8409 0.5703 0.5455 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 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 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7360 -0.3806 -0.3749 -0.4008 -0.8180 0.4999 0.4995 0.4524 0.4508 0.4383 -0.9249 0.4682 -0.9253 0.4676 0.4696 0.4692 -0.8661 0.4444 -0.8624 0.4519 -0.8818 0.4653 -0.8346 0.4518 0.4314 -0.8643 0.4416 0.4524 -0.8409 0.4297 0.4545 3.6113 1.0310 1.0359 1.0068 1.8006 0.7753 0.7750 0.8000 0.8145 0.7905 1.6720 0.8071 1.6706 0.8079 0.8037 0.8031 1.6859 0.7985 1.6916 0.8002 1.6865 0.8084 1.6978 0.7965 0.7949 1.6875 0.7994 0.8131 1.6929 0.7962 0.7990 3.6113 1.0310 1.0359 1.0068 1.8006 0.7753 0.7750 0.8000 0.8145 0.7905 1.6720 0.8071 1.6706 0.8079 0.8037 0.8031 1.6859 0.7985 1.6916 0.8002 1.6865 0.8084 1.6978 0.7965 0.7949 1.6875 0.7994 0.8131 1.6929 0.7962 0.7990 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.9339 0.9565 0.9054 0.7295 0.5074 0.5054 0.2565 0.2583 0.7378 0.6978 0.1163 0.7877 0.6231 0.6641 0.1812 0.6227 0.6673 0.1826 0.1366 0.1330 0.7633 0.7392 0.1772 0.6271 0.1175 0.7478 0.7957 0.7684 0.6954 0.7972 0.7345 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 8 20 9 20 10 11 10 14 11 16 12 13 12 15 13 25 14 28 15 22 16 17 18 19 18 21 20 21 20 27 22 23 22 24 25 26 25 27 28 29 28 30 -0.013572560 -1010.460264810047 -0.09993 -0.00819 -0.10812 18.73647 -17.79112 0.94534 3.75752 -4.45625 -0.69873 1.18050 3.00060 Orca 5.0.3 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 H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:.0117,-1.6082,-.5047;1.2002,-2.1987,-.9094;-1.0969,-2.2358,-1.0412;-.0632,-1.5916,.8946;.0239,-.1905,-1.0265;-.816,.3752,-.8134;.8727,.3535,-.7868;.8551,2.8247,-.1016;1.4163,.893,2.5159;.0055,2.705,3.443;2.0754,1.1006,-.3982;2.2172,.8375,.5507;-1.9939,1.1936,-.4703;-2.1918,.9599,.4762;2.779,.6575,-.9191;-2.7054,.789,-1.0091;2.0874,.3049,2.1255;1.659,-.5543,2.0582;.0853,3.2105,.3368;-.6831,2.8692,-.1386;-.0096,2.0615,2.7317;.0263,2.5708,1.8811;-3.5566,-.52,-1.9101;-3.0033,-1.2779,-1.6895;-3.53,-.4551,-2.8673;-2.1865,.4501,2.0611;-1.8125,-.4357,2.0274;-1.497,1.0008,2.4744;3.5734,-.6901,-1.8146;3.5028,-.64,-2.7688;2.9806,-1.4053,-1.553; 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 1090.9763028093 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 1.934e-02 Time for diagonalization 0.016 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 0.029 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;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:.0117,-1.6082,-.5047;1.2002,-2.1987,-.9094;-1.0969,-2.2358,-1.0412;-.0632,-1.5916,.8946;.0239,-.1905,-1.0265;-.816,.3752,-.8134;.8727,.3535,-.7868;.8551,2.8247,-.1016;1.4163,.893,2.5159;.0055,2.705,3.443;2.0754,1.1006,-.3982;2.2172,.8375,.5507;-1.9939,1.1936,-.4703;-2.1918,.9599,.4762;2.779,.6575,-.9191;-2.7054,.789,-1.0091;2.0874,.3049,2.1255;1.659,-.5543,2.0582;.0853,3.2105,.3368;-.6831,2.8692,-.1386;-.0096,2.0615,2.7317;.0263,2.5708,1.8811;-3.5566,-.52,-1.9101;-3.0033,-1.2779,-1.6895;-3.53,-.4551,-2.8673;-2.1865,.4501,2.0611;-1.8125,-.4357,2.0274;-1.497,1.0008,2.4744;3.5734,-.6901,-1.8146;3.5028,-.64,-2.7688;2.9806,-1.4053,-1.553; -1010.55632156 1090.97630281 -2101.53262437 -3574.26056532 1472.72794095 -2014.96940663 1004.41308507 2.00611624 61.000023000588 61.000023000588 122.000046001176 -64.256006644755 -5.528498564288 -69.784505209043 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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-11.4450 -10.8774 -10.8497 -10.7609 -10.6899 -10.5234 -10.4276 -10.2959 -10.2673 2.1536 2.9747 3.1367 3.9259 4.0105 4.4418 5.3431 5.7020 5.8310 6.2343 6.8399 7.4857 7.5211 7.8146 7.9636 8.5392 8.7870 8.9032 9.0284 9.0614 10.0437 10.6897 11.4076 13.0588 14.1558 14.9187 21.4047 21.9593 22.0014 22.8268 22.9440 23.0395 23.1685 23.7795 23.9193 24.2076 24.3657 25.0506 25.1152 25.7067 25.8208 25.9751 26.3992 26.5051 26.6523 26.8957 27.1772 27.5245 27.6214 28.3711 28.4538 28.7772 29.6146 29.6703 29.7969 29.9217 30.4356 30.5583 30.8599 31.2419 31.4202 31.9048 32.1850 32.5808 32.6383 32.7605 32.9224 33.3953 33.8668 34.1587 34.4113 34.8605 35.1703 35.2209 35.4386 35.7904 36.6668 36.7673 36.8688 37.0925 38.1887 38.2821 38.9913 39.3284 40.1341 40.5377 41.3110 42.2267 45.1070 45.5041 45.9763 46.2048 47.3912 47.4700 47.5688 47.6717 47.7242 47.7650 47.8210 47.8554 47.8914 47.9339 48.0605 48.1779 48.1938 48.3295 48.3389 48.4366 48.5875 48.6874 48.7606 48.8648 48.9845 49.0255 49.2669 49.5211 50.0849 50.0951 51.3379 51.6432 52.2190 52.2444 52.5005 52.7817 53.4184 53.5292 53.7961 54.1592 54.9105 56.8584 59.9265 64.9850 65.4081 65.6940 66.8113 67.0387 67.2311 67.4874 69.1563 69.2083 69.7718 70.8256 70.8851 72.2250 72.5496 72.8590 73.2315 73.3361 74.6283 74.7953 74.8358 76.7798 80.3452 82.2805 88.6722 88.9602 89.3514 270.3597 686.0394 688.5656 689.0202 691.3911 691.5137 693.6790 694.8156 696.2439 699.2087 890.5439 891.3123 899.7330 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 H H O H O H H H O H O H O H O H H O H H O H H 0.735823 -0.380673 -0.374907 -0.400878 -0.817863 0.499994 0.499392 0.452841 0.451118 0.438300 -0.924927 0.468491 -0.925328 0.467634 0.469429 0.469195 -0.866094 0.444272 -0.862811 0.451744 -0.882104 0.465477 -0.834715 0.451845 0.431492 -0.864190 0.441596 0.452385 -0.840666 0.429536 0.454595 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 H H O H O H H H O H O H O H O H H O H H O H H 4.2642 9.3807 9.3749 9.4009 8.8179 0.5000 0.5006 0.5472 0.5489 0.5617 8.9249 0.5315 8.9253 0.5324 0.5306 0.5308 8.8661 0.5557 8.8628 0.5483 8.8821 0.5345 8.8347 0.5482 0.5685 8.8642 0.5584 0.5476 8.8407 0.5705 0.5454 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 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 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7358 -0.3807 -0.3749 -0.4009 -0.8179 0.5000 0.4994 0.4528 0.4511 0.4383 -0.9249 0.4685 -0.9253 0.4676 0.4694 0.4692 -0.8661 0.4443 -0.8628 0.4517 -0.8821 0.4655 -0.8347 0.4518 0.4315 -0.8642 0.4416 0.4524 -0.8407 0.4295 0.4546 3.6115 1.0310 1.0359 1.0066 1.8007 0.7753 0.7751 0.8000 0.8142 0.7905 1.6723 0.8068 1.6706 0.8079 0.8039 0.8030 1.6860 0.7985 1.6914 0.8003 1.6862 0.8082 1.6978 0.7965 0.7947 1.6876 0.7993 0.8132 1.6934 0.7964 0.7991 3.6115 1.0310 1.0359 1.0066 1.8007 0.7753 0.7751 0.8000 0.8142 0.7905 1.6723 0.8068 1.6706 0.8079 0.8039 0.8030 1.6860 0.7985 1.6914 0.8003 1.6862 0.8082 1.6978 0.7965 0.7947 1.6876 0.7993 0.8132 1.6934 0.7964 0.7991 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.9335 0.9565 0.9058 0.7298 0.5072 0.5054 0.2566 0.2584 0.7369 0.6976 0.1162 0.7877 0.6226 0.6639 0.1813 0.6225 0.6672 0.1827 0.1371 0.1330 0.7635 0.7393 0.1776 0.6265 0.1179 0.7477 0.7956 0.7687 0.6952 0.7974 0.7342 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 8 20 9 20 10 11 10 14 11 16 12 13 12 15 13 25 14 28 15 22 16 17 18 19 18 21 20 21 20 27 22 23 22 24 25 26 25 27 28 29 28 30 -0.013580594 -1010.460278703592 -0.12281 -0.00018 -0.12299 18.75026 -17.79865 0.95161 3.79003 -4.47858 -0.68855 1.18101 3.00189 Orca 5.0.3 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 H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:.0126,-1.6082,-.5059;1.2024,-2.1978,-.9086;-1.0931,-2.2376,-1.0465;-.0658,-1.5928,.8931;.0242,-.19,-1.0275;-.8153,.3754,-.8125;.8724,.3535,-.7859;.8577,2.8226,-.1021;1.4136,.8925,2.5168;.0064,2.7087,3.4403;2.0748,1.0998,-.3955;2.2166,.8331,.5527;-1.9937,1.1913,-.4681;-2.1923,.9547,.4777;2.777,.6567,-.9192;-2.704,.7869,-1.0097;2.0845,.3036,2.1276;1.6564,-.5554,2.0603;.0877,3.2092,.3356;-.6811,2.8689,-.1403;-.0089,2.0633,2.7308;.0272,2.5709,1.8792;-3.5544,-.5198,-1.9117;-3.0011,-1.2769,-1.6896;-3.5237,-.4549,-2.8679;-2.1858,.4526,2.0642;-1.8141,-.4339,2.0323;-1.4951,1.0034,2.4755;3.5707,-.6872,-1.8171;3.4905,-.6364,-2.7718;2.9797,-1.4021,-1.5517; 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 1091.0940440422 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 1.934e-02 Time for diagonalization 0.016 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.018 sec Total time needed 0.035 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:.0126,-1.6082,-.5059;1.2024,-2.1978,-.9086;-1.0931,-2.2376,-1.0465;-.0658,-1.5928,.8931;.0242,-.19,-1.0275;-.8153,.3754,-.8125;.8724,.3535,-.7859;.8577,2.8226,-.1021;1.4136,.8925,2.5168;.0064,2.7087,3.4403;2.0748,1.0998,-.3955;2.2166,.8331,.5527;-1.9937,1.1913,-.4681;-2.1923,.9547,.4777;2.777,.6567,-.9192;-2.704,.7869,-1.0097;2.0845,.3036,2.1276;1.6564,-.5554,2.0603;.0877,3.2092,.3356;-.6811,2.8689,-.1403;-.0089,2.0633,2.7308;.0272,2.5709,1.8792;-3.5544,-.5198,-1.9117;-3.0011,-1.2769,-1.6896;-3.5237,-.4549,-2.8679;-2.1858,.4526,2.0642;-1.8141,-.4339,2.0323;-1.4951,1.0034,2.4755;3.5707,-.6872,-1.8171;3.4905,-.6364,-2.7718;2.9797,-1.4021,-1.5517; -1010.55636387 1091.09404404 -2101.65040791 -3574.48594722 1472.83553930 -2014.97000372 1004.41363985 2.00611573 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H O H O H H H O H O H O H O H H O H H O H H 4.2642 9.3808 9.3749 9.4008 8.8180 0.5001 0.5008 0.5470 0.5487 0.5616 8.9251 0.5314 8.9254 0.5323 0.5307 0.5309 8.8661 0.5558 8.8629 0.5483 8.8822 0.5344 8.8346 0.5482 0.5684 8.8642 0.5586 0.5474 8.8403 0.5706 0.5454 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 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 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7358 -0.3808 -0.3749 -0.4008 -0.8180 0.4999 0.4992 0.4530 0.4513 0.4384 -0.9251 0.4686 -0.9254 0.4677 0.4693 0.4691 -0.8661 0.4442 -0.8629 0.4517 -0.8822 0.4656 -0.8346 0.4518 0.4316 -0.8642 0.4414 0.4526 -0.8403 0.4294 0.4546 3.6116 1.0308 1.0358 1.0068 1.8004 0.7753 0.7753 0.7999 0.8141 0.7905 1.6723 0.8066 1.6703 0.8077 0.8040 0.8031 1.6859 0.7985 1.6915 0.8003 1.6863 0.8081 1.6982 0.7965 0.7946 1.6875 0.7993 0.8131 1.6941 0.7965 0.7991 3.6116 1.0308 1.0358 1.0068 1.8004 0.7753 0.7753 0.7999 0.8141 0.7905 1.6723 0.8066 1.6703 0.8077 0.8040 0.8031 1.6859 0.7985 1.6915 0.8003 1.6863 0.8081 1.6982 0.7965 0.7946 1.6875 0.7993 0.8131 1.6941 0.7965 0.7991 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.9331 0.9566 0.9064 0.7296 0.5070 0.5055 0.2569 0.2585 0.7364 0.6973 0.1164 0.7877 0.6224 0.6634 0.1814 0.6223 0.6670 0.1828 0.1378 0.1334 0.7636 0.7395 0.1779 0.6261 0.1182 0.7478 0.7955 0.7690 0.6947 0.7976 0.7339 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 8 20 9 20 10 11 10 14 11 16 12 13 12 15 13 25 14 28 15 22 16 17 18 19 18 21 20 21 20 27 22 23 22 24 25 26 25 27 28 29 28 30 -0.013585864 -1010.460281053558 -0.13545 0.00751 -0.12794 18.75243 -17.80165 0.95078 3.80472 -4.49096 -0.68624 1.17952 2.99810 Orca 5.0.3 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 H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:.014,-1.6094,-.5093;1.2078,-2.1956,-.9063;-1.0856,-2.242,-1.0591;-.0727,-1.595,.8891;.0245,-.1901,-1.0298;-.8151,.3738,-.8108;.8714,.3528,-.7839;.8632,2.8175,-.1024;1.4093,.8914,2.5188;.0087,2.7154,3.4348;2.0739,1.0977,-.3906;2.2142,.8309,.5581;-1.9936,1.1861,-.4659;-2.19,.956,.4824;2.776,.6544,-.9157;-2.7052,.7791,-1.0051;2.0784,.2993,2.131;1.6492,-.559,2.0653;.0936,3.2083,.3328;-.6764,2.8695,-.1422;-.0064,2.0667,2.7283;.0262,2.5719,1.8748;-3.5491,-.5215,-1.915;-2.9967,-1.2784,-1.691;-3.5087,-.4536,-2.8699;-2.1841,.4569,2.069;-1.8158,-.4309,2.0429;-1.4926,1.0095,2.4769;3.5624,-.6798,-1.8236;3.4668,-.6297,-2.778;2.9782,-1.3978,-1.5516; 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 1091.3409453726 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 1.933e-02 Time for diagonalization 0.016 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.015 sec Total time needed 0.031 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;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:.014,-1.6094,-.5093;1.2078,-2.1956,-.9063;-1.0856,-2.242,-1.0591;-.0727,-1.595,.8891;.0245,-.1901,-1.0298;-.8151,.3738,-.8108;.8714,.3528,-.7839;.8632,2.8175,-.1024;1.4093,.8914,2.5188;.0087,2.7154,3.4348;2.0739,1.0977,-.3906;2.2142,.8309,.5581;-1.9936,1.1861,-.4659;-2.19,.956,.4824;2.776,.6544,-.9157;-2.7052,.7791,-1.0051;2.0784,.2993,2.131;1.6492,-.559,2.0653;.0936,3.2083,.3328;-.6764,2.8695,-.1422;-.0064,2.0667,2.7283;.0262,2.5719,1.8748;-3.5491,-.5215,-1.915;-2.9967,-1.2784,-1.691;-3.5087,-.4536,-2.8699;-2.1841,.4569,2.069;-1.8158,-.4309,2.0429;-1.4926,1.0095,2.4769;3.5624,-.6798,-1.8236;3.4668,-.6297,-2.778;2.9782,-1.3978,-1.5516; -1010.55643748 1091.34094537 -2101.89738285 -3574.97593575 1473.07855290 -2014.96817741 1004.41173993 2.00611771 61.000023513435 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H O H O H O H H O H H O H H 4.2642 9.3812 9.3749 9.4005 8.8183 0.5000 0.5010 0.5465 0.5484 0.5615 8.9255 0.5313 8.9257 0.5323 0.5304 0.5308 8.8664 0.5558 8.8629 0.5485 8.8824 0.5344 8.8347 0.5480 0.5681 8.8643 0.5587 0.5474 8.8400 0.5706 0.5452 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 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 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7358 -0.3812 -0.3749 -0.4005 -0.8183 0.5000 0.4990 0.4535 0.4516 0.4385 -0.9255 0.4687 -0.9257 0.4677 0.4696 0.4692 -0.8664 0.4442 -0.8629 0.4515 -0.8824 0.4656 -0.8347 0.4520 0.4319 -0.8643 0.4413 0.4526 -0.8400 0.4294 0.4548 3.6117 1.0304 1.0359 1.0072 1.8000 0.7752 0.7756 0.7998 0.8138 0.7904 1.6721 0.8065 1.6696 0.8078 0.8038 0.8030 1.6856 0.7984 1.6918 0.8003 1.6863 0.8082 1.6985 0.7963 0.7943 1.6873 0.7993 0.8131 1.6950 0.7965 0.7991 3.6117 1.0304 1.0359 1.0072 1.8000 0.7752 0.7756 0.7998 0.8138 0.7904 1.6721 0.8065 1.6696 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22 23 24 25 26 27 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:.0141,-1.6106,-.5129;1.2113,-2.1937,-.9051;-1.0813,-2.2445,-1.0699;-.0793,-1.5982,.8848;.0244,-.1902,-1.0309;-.8156,.3728,-.8095;.8708,.3523,-.7822;.8665,2.8133,-.1032;1.4063,.8908,2.5209;.0107,2.7203,3.4314;2.073,1.097,-.3865;2.2136,.827,.5613;-1.9936,1.1833,-.4631;-2.19,.9535,.4851;2.774,.655,-.9144;-2.7043,.7755,-1.0029;2.0744,.2967,2.1342;1.644,-.561,2.069;.0972,3.2068,.3301;-.673,2.869,-.1451;-.0057,2.0699,2.7264;.03,2.5735,1.8718;-3.5445,-.524,-1.9159;-2.9934,-1.282,-1.6915;-3.4969,-.4517,-2.8706;-2.1834,.4612,2.0733;-1.8176,-.4278,2.0502;-1.4907,1.0136,2.4796;3.5563,-.6747,-1.8277;3.4516,-.6236,-2.7808;2.9769,-1.3955,-1.552; 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 1091.4841157391 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 1.933e-02 Time for diagonalization 0.016 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 0.029 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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21 22 23 24 25 26 27 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:.0126,-1.6126,-.5181;1.214,-2.1919,-.9035;-1.0781,-2.2467,-1.0846;-.0903,-1.6037,.8787;.0238,-.1904,-1.0318;-.8168,.3721,-.8079;.8702,.3508,-.7803;.8702,2.8099,-.1035;1.4029,.8896,2.5229;.0141,2.7261,3.4289;2.0721,1.096,-.3821;2.2121,.8251,.5652;-1.994,1.1805,-.46;-2.1896,.9522,.4885;2.7722,.6543,-.9112;-2.7032,.7699,-.9991;2.0699,.2927,2.1385;1.6371,-.564,2.0733;.1013,3.2076,.327;-.6688,2.8701,-.1481;-.0045,2.0747,2.7247;.0358,2.5769,1.8693;-3.5387,-.5296,-1.9162;-2.9877,-1.2883,-1.6928;-3.4857,-.452,-2.8708;-2.183,.4666,2.0792;-1.8188,-.4232,2.0578;-1.4886,1.0191,2.4823;3.5513,-.6701,-1.8326;3.4407,-.6156,-2.7836;2.9736,-1.3918,-1.5562; 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 1091.4400036080 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 1.933e-02 Time for diagonalization 0.016 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.018 sec Total time needed 0.034 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;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:.0126,-1.6126,-.5181;1.214,-2.1919,-.9035;-1.0781,-2.2467,-1.0846;-.0903,-1.6037,.8787;.0238,-.1904,-1.0318;-.8168,.3721,-.8079;.8702,.3508,-.7803;.8702,2.8099,-.1035;1.4029,.8896,2.5229;.0141,2.7261,3.4289;2.0721,1.096,-.3821;2.2121,.8251,.5652;-1.994,1.1805,-.46;-2.1896,.9522,.4885;2.7722,.6543,-.9112;-2.7032,.7699,-.9991;2.0699,.2927,2.1385;1.6371,-.564,2.0733;.1013,3.2076,.327;-.6688,2.8701,-.1481;-.0045,2.0747,2.7247;.0358,2.5769,1.8693;-3.5387,-.5296,-1.9162;-2.9877,-1.2883,-1.6928;-3.4857,-.452,-2.8708;-2.183,.4666,2.0792;-1.8188,-.4232,2.0578;-1.4886,1.0191,2.4823;3.5513,-.6701,-1.8326;3.4407,-.6156,-2.7836;2.9736,-1.3918,-1.5562; -1010.55651149 1091.44000361 -2101.99651510 -3575.16102507 1473.16450997 -2014.96833823 1004.41182673 2.00611769 61.000014754632 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-11.4492 -10.8886 -10.8514 -10.7667 -10.6945 -10.5232 -10.4286 -10.3048 -10.2789 2.1485 2.9799 3.1344 3.9035 4.0073 4.4320 5.3483 5.7165 5.8312 6.2398 6.8438 7.4851 7.5305 7.8385 7.9588 8.5209 8.7737 8.9053 9.0426 9.0781 10.0497 10.6736 11.3879 13.0653 14.1109 14.8970 21.3642 21.9375 22.0034 22.8258 22.9268 23.0331 23.1410 23.7753 23.8794 24.1675 24.3467 25.0269 25.1169 25.6659 25.8044 25.9472 26.3917 26.4987 26.6772 26.8733 27.1647 27.5140 27.6311 28.3754 28.4675 28.7993 29.6275 29.7036 29.7754 29.9524 30.4307 30.5871 30.8847 31.2417 31.4308 31.8893 32.2040 32.5758 32.6395 32.7690 32.9297 33.4131 33.8559 34.1432 34.4032 34.8407 35.1749 35.2428 35.4302 35.7698 36.6546 36.8160 36.8937 37.0985 38.1779 38.2395 38.8796 39.3073 40.1339 40.4402 41.3280 42.1831 45.1034 45.4745 45.9434 46.1522 47.3724 47.4862 47.5476 47.6478 47.7098 47.7442 47.8245 47.8436 47.8891 47.9413 48.0679 48.1628 48.1896 48.3336 48.3428 48.4400 48.5888 48.6866 48.7312 48.8558 48.9859 49.0181 49.2629 49.4973 50.0833 50.1056 51.3342 51.6496 52.2232 52.2294 52.5094 52.7828 53.3984 53.5399 53.7997 54.1834 54.8504 56.8489 59.8761 64.9809 65.4135 65.6848 66.8606 66.9889 67.2706 67.4942 69.1878 69.2163 69.7773 70.9037 70.9538 72.2162 72.5607 72.8522 73.2495 73.3386 74.6406 74.8341 74.9109 76.8077 80.3642 82.2529 88.6495 88.9728 89.2906 270.3266 686.0318 688.5856 689.0467 691.4111 691.5498 693.7187 694.8450 696.2935 699.2709 890.5227 891.2892 899.7059 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 H H O H O H H H O H O H O H O H H O H H O H H 0.735978 -0.381649 -0.375080 -0.400060 -0.818539 0.499940 0.498717 0.453849 0.451571 0.438574 -0.925921 0.468831 -0.925963 0.467876 0.470002 0.469077 -0.866030 0.443957 -0.862879 0.451315 -0.882618 0.465713 -0.834560 0.452299 0.431666 -0.864002 0.440629 0.452927 -0.840264 0.429636 0.455007 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 H H O H O H H H O H O H O H O H H O H H O H H 4.2640 9.3816 9.3751 9.4001 8.8185 0.5001 0.5013 0.5462 0.5484 0.5614 8.9259 0.5312 8.9260 0.5321 0.5300 0.5309 8.8660 0.5560 8.8629 0.5487 8.8826 0.5343 8.8346 0.5477 0.5683 8.8640 0.5594 0.5471 8.8403 0.5704 0.5450 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 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 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7360 -0.3816 -0.3751 -0.4001 -0.8185 0.4999 0.4987 0.4538 0.4516 0.4386 -0.9259 0.4688 -0.9260 0.4679 0.4700 0.4691 -0.8660 0.4440 -0.8629 0.4513 -0.8826 0.4657 -0.8346 0.4523 0.4317 -0.8640 0.4406 0.4529 -0.8403 0.4296 0.4550 3.6116 1.0300 1.0360 1.0075 1.7998 0.7750 0.7758 0.7998 0.8139 0.7903 1.6722 0.8064 1.6689 0.8078 0.8036 0.8032 1.6856 0.7983 1.6920 0.8003 1.6863 0.8081 1.6990 0.7964 0.7945 1.6873 0.7996 0.8129 1.6953 0.7962 0.7990 3.6116 1.0300 1.0360 1.0075 1.7998 0.7750 0.7758 0.7998 0.8139 0.7903 1.6722 0.8064 1.6689 0.8078 0.8036 0.8032 1.6856 0.7983 1.6920 0.8003 1.6863 0.8081 1.6990 0.7964 0.7945 1.6873 0.7996 0.8129 1.6953 0.7962 0.7990 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9310 0.9559 0.9094 0.7293 0.5055 0.5064 0.2581 0.2580 0.7340 0.6965 0.1168 0.7875 0.6223 0.6612 0.1810 0.6220 0.6659 0.1830 0.1393 0.1345 0.7646 0.7409 0.1793 0.6247 0.1189 0.7468 0.7955 0.7704 0.6936 0.7974 0.7330 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 8 20 9 20 10 11 10 14 11 16 12 13 12 15 13 25 14 28 15 22 16 17 18 19 18 21 20 21 20 27 22 23 22 24 25 26 25 27 28 29 28 30 -0.013599517 -1010.460261721733 -0.14020 0.01371 -0.12649 18.79408 -17.83638 0.95770 3.95549 -4.59969 -0.64421 1.16112 2.95133 Orca 5.0.3 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 H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:.0126,-1.6126,-.5181;1.214,-2.1919,-.9035;-1.0781,-2.2467,-1.0846;-.0903,-1.6037,.8787;.0238,-.1904,-1.0318;-.8168,.3721,-.8079;.8702,.3508,-.7803;.8702,2.8099,-.1035;1.4029,.8896,2.5229;.0141,2.7261,3.4289;2.0721,1.096,-.3821;2.2121,.8251,.5652;-1.994,1.1805,-.46;-2.1896,.9522,.4885;2.7722,.6543,-.9112;-2.7032,.7699,-.9991;2.0699,.2927,2.1385;1.6371,-.564,2.0733;.1013,3.2076,.327;-.6688,2.8701,-.1481;-.0045,2.0747,2.7247;.0358,2.5769,1.8693;-3.5387,-.5296,-1.9162;-2.9877,-1.2883,-1.6928;-3.4857,-.452,-2.8708;-2.183,.4666,2.0792;-1.8188,-.4232,2.0578;-1.4886,1.0191,2.4823;3.5513,-.6701,-1.8326;3.4407,-.6156,-2.7836;2.9736,-1.3918,-1.5562; 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 1091.4400036080 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 1.933e-02 Time for diagonalization 0.016 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.018 sec Total time needed 0.035 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 211.8008096 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