Orca 5.0.4 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:1.0507,-1.3734,-.139;.7161,-2.5094,.6379;-.0709,-.5191,-.171;2.0975,-.6917,.5256;1.3659,-1.7015,-1.4991;2.1455,-2.2496,-1.5982;2.0182,1.3858,-.2235;1.0999,-.0965,2.5687;1.5995,2.2401,-.383;.558,2.1048,-1.4994;-2.8578,-.5974,-.113;-2.9924,-.8607,.8023;1.0378,2.392,.4051;-1.9447,-.8589,-.2843;.3064,.2361,3.0007;-.3558,-.4697,2.8712;.1175,-.2184,-3.3327;-.6817,-.7041,-3.5472;.6364,-.8043,-2.7304;-1.3872,-1.8992,2.3805;-1.5036,-2.5701,3.0557;-.7525,-2.2683,1.7459;-2.1215,2.0105,-.4753;-1.6376,2.1993,.3506;-2.5332,1.1274,-.3423;-.2502,1.989,-2.1191;-.1424,1.105,-2.6231;-1.0929,1.972,-1.4876;-.2847,2.3877,1.627;-.3156,3.1202,2.2457;-.1118,1.5669,2.1677; 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 1116.6547013566 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 2.143e-02 Time for diagonalization 0.019 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.022 sec Total time needed 0.042 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:1.0507,-1.3734,-.139;.7161,-2.5094,.6379;-.0709,-.5191,-.171;2.0975,-.6917,.5256;1.3659,-1.7015,-1.4991;2.1455,-2.2496,-1.5982;2.0182,1.3858,-.2235;1.0999,-.0965,2.5687;1.5995,2.2401,-.383;.558,2.1048,-1.4994;-2.8578,-.5974,-.113;-2.9924,-.8607,.8023;1.0378,2.392,.4051;-1.9447,-.8589,-.2843;.3064,.2361,3.0007;-.3558,-.4697,2.8712;.1175,-.2184,-3.3327;-.6817,-.7041,-3.5472;.6364,-.8043,-2.7304;-1.3872,-1.8992,2.3805;-1.5036,-2.5701,3.0557;-.7525,-2.2683,1.7459;-2.1215,2.0105,-.4753;-1.6376,2.1993,.3506;-2.5332,1.1274,-.3423;-.2502,1.989,-2.1191;-.1424,1.105,-2.6231;-1.0929,1.972,-1.4876;-.2847,2.3877,1.627;-.3156,3.1202,2.2457;-.1118,1.5669,2.1677; -1010.55987207 1116.65470136 -2127.21457343 -3626.28931748 1499.07474405 -2014.96131428 1004.40144221 2.00613144 60.999822728712 60.999822728712 121.999645457424 -64.257105698499 -5.531036385063 -69.788142083562 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.6663 -681.5148 -681.4933 -531.5270 -530.9970 -530.8580 -530.7671 -530.6874 -530.5377 -530.4713 -530.4449 -530.0500 -191.8688 -35.4924 -34.2358 -34.0907 -32.0477 -31.0717 -30.9204 -30.7651 -30.6745 -30.5172 -30.3053 -30.1322 -29.8579 -17.5776 -17.4163 -17.1718 -16.9244 -16.7908 -16.7390 -16.5039 -16.4225 -16.3177 -16.0954 -15.8239 -15.0793 -14.9655 -13.8542 -13.5096 -13.2730 -13.1341 -12.9426 -12.8278 -12.5946 -12.5075 -12.4046 -12.2394 -11.9768 -11.8807 -11.8320 -11.4235 -10.9477 -10.7429 -10.6832 -10.6103 -10.4865 -10.4109 -10.3333 -10.1621 -9.9205 2.2646 3.1262 3.3068 3.9085 4.4596 4.4676 4.8700 5.7463 5.9916 6.5860 7.0566 7.1713 7.6353 8.0778 8.6176 8.9470 9.3723 9.4875 9.7213 10.0859 10.1867 10.9896 13.1424 13.5659 13.6810 15.3477 20.1766 21.2431 22.3180 22.8835 23.0680 23.2625 23.3783 23.5728 23.9005 24.0778 24.6093 24.8224 25.0452 25.1418 25.5888 25.9872 26.0777 26.3121 26.4483 26.6130 26.9291 27.4650 27.8947 28.1576 28.9694 29.1481 29.4417 30.0359 30.1628 30.3590 30.8209 30.8894 31.2818 31.5989 31.9978 32.1528 32.4498 32.7511 32.7797 32.9815 33.2163 33.6652 33.8506 33.9308 34.2087 34.5182 34.6265 35.0368 35.4904 36.0992 36.5209 36.7753 37.0778 37.5642 37.8263 38.2258 38.8327 39.7169 40.4778 41.6726 41.9176 42.4052 44.8517 46.1128 46.4618 46.8001 47.0456 47.3101 47.3888 47.6803 47.7425 47.8214 47.9370 47.9693 47.9771 48.0439 48.0894 48.2173 48.2482 48.3745 48.4450 48.4577 48.6635 48.8813 48.9359 49.1745 49.2566 49.5091 49.6659 50.2296 50.8399 51.0310 51.3653 51.4330 51.6560 52.1649 53.0478 53.1957 53.5781 53.8043 54.1676 54.3612 55.1200 57.4507 64.0683 65.5309 66.1462 66.7984 67.1737 67.4639 67.6905 68.2705 68.7782 68.9618 69.7205 71.8643 72.8000 73.2463 73.4474 73.5625 73.7616 74.0823 74.2814 75.7411 76.0484 77.8991 78.7466 84.2586 87.9519 89.1518 89.3055 271.1152 687.4186 689.0681 691.3728 691.6951 693.1027 694.8289 695.3141 695.7215 698.3065 890.1420 890.7386 899.8060 -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 0.707088 -0.408973 -0.425847 -0.413440 -0.728459 0.441631 0.460251 0.451457 -0.875222 0.491949 -0.857833 0.435710 0.457945 0.451245 -0.874864 0.457448 -0.870329 0.433654 0.492896 -0.865999 0.432293 0.467590 -0.898312 0.456715 0.461439 -0.893940 0.497139 0.493362 -0.886203 0.434883 0.474729 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 4.2929 9.4090 9.4258 9.4134 8.7285 0.5584 0.5397 0.5485 8.8752 0.5081 8.8578 0.5643 0.5421 0.5488 8.8749 0.5426 8.8703 0.5663 0.5071 8.8660 0.5677 0.5324 8.8983 0.5433 0.5386 8.8939 0.5029 0.5066 8.8862 0.5651 0.5253 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 0.7071 -0.4090 -0.4258 -0.4134 -0.7285 0.4416 0.4603 0.4515 -0.8752 0.4919 -0.8578 0.4357 0.4579 0.4512 -0.8749 0.4574 -0.8703 0.4337 0.4929 -0.8660 0.4323 0.4676 -0.8983 0.4567 0.4614 -0.8939 0.4971 0.4934 -0.8862 0.4349 0.4747 3.6468 1.0051 0.9775 0.9931 1.9023 0.7833 0.7916 0.7927 1.6960 0.7861 1.6856 0.8048 0.8120 0.8065 1.6848 0.8128 1.6911 0.7937 0.7770 1.6765 0.7954 0.7943 1.6743 0.8096 0.8141 1.6849 0.7828 0.7816 1.6841 0.7925 0.8007 3.6468 1.0051 0.9775 0.9931 1.9023 0.7833 0.7916 0.7927 1.6960 0.7861 1.6856 0.8048 0.8120 0.8065 1.6848 0.8128 1.6911 0.7937 0.7770 1.6765 0.7954 0.7943 1.6743 0.8096 0.8141 1.6849 0.7828 0.7816 1.6841 0.7925 0.8007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8683 0.8343 0.8735 0.9576 0.7701 0.1382 0.7376 0.7559 0.2288 0.6754 0.5563 0.7772 0.7239 0.1529 0.1338 0.6831 0.1885 0.1291 0.7922 0.6308 0.2253 0.7945 0.6908 0.6929 0.6602 0.2686 0.1130 0.5522 0.5096 0.7900 0.6081 0 1 0 2 0 3 0 4 4 5 4 18 6 8 7 14 8 9 8 12 9 25 10 11 10 13 10 24 12 28 14 15 14 30 15 19 16 17 16 18 16 26 19 20 19 21 22 23 22 24 22 27 23 28 25 26 25 27 28 29 28 30 -0.013641405 -1010.461491903608 -9.58788 9.28428 -0.30360 10.74885 -11.43924 -0.69039 0.66185 0.29492 0.95677 1.21828 3.09663 Orca 5.0.4 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:1.0508,-1.3734,-.1391;.7166,-2.5091,.6384;-.0707,-.519,-.1707;2.0982,-.6915,.5243;1.3652,-1.7024,-1.4992;2.1447,-2.2506,-1.5985;2.0184,1.3866,-.2238;1.1005,-.0965,2.5699;1.5991,2.2407,-.3829;.5579,2.1034,-1.499;-2.8583,-.5975,-.1126;-2.9913,-.8593,.8033;1.0373,2.3918,.4053;-1.9453,-.8585,-.2851;.3062,.2362,3.0004;-.355,-.4707,2.872;.1179,-.2181,-3.333;-.6813,-.7042,-3.5482;.6367,-.8034,-2.7297;-1.3884,-1.8994,2.3788;-1.5049,-2.569,3.0554;-.7504,-2.268,1.7475;-2.1216,2.0103,-.4754;-1.6381,2.1993,.3507;-2.5336,1.1274,-.3423;-.2502,1.9889,-2.119;-.1422,1.1055,-2.624;-1.0929,1.9708,-1.4876;-.2847,2.3881,1.6272;-.3158,3.1196,2.2471;-.1124,1.5663,2.1665; 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 1116.6225553631 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 2.142e-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 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:1.0508,-1.3734,-.1391;.7166,-2.5091,.6384;-.0707,-.519,-.1707;2.0982,-.6915,.5243;1.3652,-1.7024,-1.4992;2.1447,-2.2506,-1.5985;2.0184,1.3866,-.2238;1.1005,-.0965,2.5699;1.5991,2.2407,-.3829;.5579,2.1034,-1.499;-2.8583,-.5975,-.1126;-2.9913,-.8593,.8033;1.0373,2.3918,.4053;-1.9453,-.8585,-.2851;.3062,.2362,3.0004;-.355,-.4707,2.872;.1179,-.2181,-3.333;-.6813,-.7042,-3.5482;.6367,-.8034,-2.7297;-1.3884,-1.8994,2.3788;-1.5049,-2.569,3.0554;-.7504,-2.268,1.7475;-2.1216,2.0103,-.4754;-1.6381,2.1993,.3507;-2.5336,1.1274,-.3423;-.2502,1.9889,-2.119;-.1422,1.1055,-2.624;-1.0929,1.9708,-1.4876;-.2847,2.3881,1.6272;-.3158,3.1196,2.2471;-.1124,1.5663,2.1665; -1010.55987437 1116.62255536 -2127.18242973 -3626.22434448 1499.04191475 -2014.96083997 1004.40096560 2.00613192 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15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:1.0509,-1.3733,-.139;.7167,-2.5087,.639;-.0704,-.5187,-.1706;2.0987,-.6915,.5239;1.3648,-1.7029,-1.4991;2.1442,-2.2512,-1.5985;2.018,1.3865,-.2236;1.1008,-.0966,2.57;1.5988,2.2405,-.3829;.5576,2.1042,-1.4991;-2.8583,-.5973,-.1123;-2.9907,-.8593,.8037;1.0371,2.392,.4053;-1.9456,-.859,-.2855;.3068,.2362,3.001;-.355,-.4699,2.8716;.1185,-.2181,-3.333;-.6805,-.704,-3.5495;.6367,-.8039,-2.7296;-1.3877,-1.8991,2.3794;-1.5054,-2.5698,3.0547;-.7512,-2.2679,1.7466;-2.1218,2.0103,-.4755;-1.6382,2.1994,.3506;-2.5336,1.1272,-.3423;-.2504,1.9888,-2.1192;-.1424,1.1047,-2.6231;-1.0932,1.9718,-1.4881;-.2846,2.3878,1.6275;-.316,3.1196,2.2469;-.1118,1.5665,2.1672; 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 1116.6184237210 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 2.143e-02 Time for diagonalization 0.020 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.033 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 211.8008096 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H O H H H O H O H H O H H O H H O H H O H H 4.2930 9.4090 9.4258 9.4134 8.7285 0.5584 0.5398 0.5485 8.8752 0.5081 8.8578 0.5642 0.5420 0.5488 8.8747 0.5427 8.8704 0.5664 0.5070 8.8660 0.5678 0.5324 8.8983 0.5433 0.5386 8.8939 0.5029 0.5067 8.8862 0.5651 0.5253 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 0.7070 -0.4090 -0.4258 -0.4134 -0.7285 0.4416 0.4602 0.4515 -0.8752 0.4919 -0.8578 0.4358 0.4580 0.4512 -0.8747 0.4573 -0.8704 0.4336 0.4930 -0.8660 0.4322 0.4676 -0.8983 0.4567 0.4614 -0.8939 0.4971 0.4933 -0.8862 0.4349 0.4747 3.6469 1.0050 0.9775 0.9932 1.9023 0.7833 0.7916 0.7927 1.6960 0.7862 1.6858 0.8048 0.8119 0.8065 1.6848 0.8129 1.6910 0.7937 0.7769 1.6765 0.7954 0.7943 1.6742 0.8096 0.8142 1.6850 0.7828 0.7817 1.6841 0.7925 0.8007 3.6469 1.0050 0.9775 0.9932 1.9023 0.7833 0.7916 0.7927 1.6960 0.7862 1.6858 0.8048 0.8119 0.8065 1.6848 0.8129 1.6910 0.7937 0.7769 1.6765 0.7954 0.7943 1.6742 0.8096 0.8142 1.6850 0.7828 0.7817 1.6841 0.7925 0.8007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8681 0.8345 0.8738 0.9574 0.7701 0.1383 0.7377 0.7560 0.2289 0.6753 0.5563 0.7770 0.7241 0.1530 0.1338 0.6832 0.1884 0.1291 0.7922 0.6306 0.2254 0.7946 0.6906 0.6930 0.6602 0.2685 0.1129 0.5522 0.5097 0.7900 0.6082 0 1 0 2 0 3 0 4 4 5 4 18 6 8 7 14 8 9 8 12 9 25 10 11 10 13 10 24 12 28 14 15 14 30 15 19 16 17 16 18 16 26 19 20 19 21 22 23 22 24 22 27 23 28 25 26 25 27 28 29 28 30 -0.013640463 -1010.461499937781 -9.59212 9.28867 -0.30345 10.74568 -11.43688 -0.69120 0.66276 0.29490 0.95765 1.21940 3.09947 Orca 5.0.4 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:1.051,-1.3733,-.1389;.7164,-2.5088,.6388;-.07,-.5185,-.1705;2.0988,-.692,.5244;1.3649,-1.7026,-1.4992;2.144,-2.2512,-1.5986;2.018,1.3865,-.2236;1.1009,-.0967,2.5702;1.5986,2.2405,-.3829;.5575,2.1046,-1.4992;-2.8582,-.5972,-.1123;-2.9911,-.8595,.8035;1.037,2.392,.4053;-1.9455,-.859,-.2851;.3068,.236,3.0009;-.3549,-.4701,2.8715;.1185,-.2182,-3.3329;-.6804,-.7041,-3.5488;.637,-.804,-2.7299;-1.3881,-1.8991,2.3789;-1.505,-2.5691,3.055;-.7511,-2.268,1.7466;-2.122,2.0103,-.4756;-1.6383,2.1995,.3503;-2.5339,1.1274,-.342;-.2505,1.9889,-2.1192;-.142,1.1054,-2.6241;-1.0932,1.9708,-1.4878;-.2847,2.3876,1.6275;-.3157,3.1195,2.2468;-.1117,1.5665,2.1673; 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 1116.6192535699 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 2.143e-02 Time for diagonalization 0.020 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.033 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:1.051,-1.3733,-.1389;.7164,-2.5088,.6388;-.07,-.5185,-.1705;2.0988,-.692,.5244;1.3649,-1.7026,-1.4992;2.144,-2.2512,-1.5986;2.018,1.3865,-.2236;1.1009,-.0967,2.5702;1.5986,2.2405,-.3829;.5575,2.1046,-1.4992;-2.8582,-.5972,-.1123;-2.9911,-.8595,.8035;1.037,2.392,.4053;-1.9455,-.859,-.2851;.3068,.236,3.0009;-.3549,-.4701,2.8715;.1185,-.2182,-3.3329;-.6804,-.7041,-3.5488;.637,-.804,-2.7299;-1.3881,-1.8991,2.3789;-1.505,-2.5691,3.055;-.7511,-2.268,1.7466;-2.122,2.0103,-.4756;-1.6383,2.1995,.3503;-2.5339,1.1274,-.342;-.2505,1.9889,-2.1192;-.142,1.1054,-2.6241;-1.0932,1.9708,-1.4878;-.2847,2.3876,1.6275;-.3157,3.1195,2.2468;-.1117,1.5665,2.1673; -1010.55987572 1116.61925357 -2127.17912929 -3626.22078293 1499.04165364 -2014.96114388 1004.40126816 2.00613162 60.999824186799 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-10.9467 -10.7421 -10.6824 -10.6116 -10.4868 -10.4108 -10.3360 -10.1603 -9.9195 2.2646 3.1266 3.3056 3.9083 4.4599 4.4671 4.8672 5.7472 5.9940 6.5851 7.0559 7.1696 7.6331 8.0786 8.6165 8.9474 9.3728 9.4877 9.7225 10.0865 10.1845 10.9900 13.1450 13.5681 13.6791 15.3493 20.1763 21.2435 22.3176 22.8847 23.0680 23.2653 23.3809 23.5723 23.9000 24.0795 24.6107 24.8244 25.0444 25.1411 25.5853 25.9895 26.0772 26.3130 26.4480 26.6152 26.9283 27.4641 27.8932 28.1582 28.9687 29.1474 29.4405 30.0377 30.1646 30.3575 30.8165 30.8898 31.2809 31.5983 31.9958 32.1550 32.4490 32.7504 32.7802 32.9804 33.2162 33.6674 33.8501 33.9318 34.2148 34.5201 34.6292 35.0384 35.4888 36.1016 36.5192 36.7772 37.0768 37.5684 37.8266 38.2287 38.8351 39.7141 40.4750 41.6696 41.9111 42.4026 44.8547 46.1136 46.4627 46.8013 47.0457 47.3107 47.3887 47.6813 47.7444 47.8225 47.9378 47.9695 47.9775 48.0450 48.0904 48.2184 48.2477 48.3734 48.4455 48.4580 48.6641 48.8804 48.9363 49.1759 49.2561 49.5116 49.6619 50.2308 50.8407 51.0330 51.3644 51.4323 51.6555 52.1704 53.0497 53.1970 53.5801 53.8031 54.1646 54.3594 55.1170 57.4520 64.0687 65.5350 66.1418 66.7991 67.1670 67.4648 67.6948 68.2749 68.7723 68.9572 69.7177 71.8635 72.8007 73.2395 73.4424 73.5636 73.7622 74.0844 74.2818 75.7426 76.0517 77.9002 78.7450 84.2590 87.9530 89.1538 89.3080 271.1181 687.4169 689.0648 691.3744 691.6920 693.1013 694.8269 695.3108 695.7204 698.3090 890.1473 890.7378 899.8085 -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 0.707026 -0.409018 -0.425822 -0.413370 -0.728498 0.441623 0.460225 0.451454 -0.875215 0.491938 -0.857757 0.435779 0.458001 0.451213 -0.874737 0.457344 -0.870476 0.433665 0.492962 -0.865999 0.432230 0.467612 -0.898265 0.456651 0.461411 -0.893898 0.497135 0.493341 -0.886182 0.434884 0.474742 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 4.2930 9.4090 9.4258 9.4134 8.7285 0.5584 0.5398 0.5485 8.8752 0.5081 8.8578 0.5642 0.5420 0.5488 8.8747 0.5427 8.8705 0.5663 0.5070 8.8660 0.5678 0.5324 8.8983 0.5433 0.5386 8.8939 0.5029 0.5067 8.8862 0.5651 0.5253 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 0.7070 -0.4090 -0.4258 -0.4134 -0.7285 0.4416 0.4602 0.4515 -0.8752 0.4919 -0.8578 0.4358 0.4580 0.4512 -0.8747 0.4573 -0.8705 0.4337 0.4930 -0.8660 0.4322 0.4676 -0.8983 0.4567 0.4614 -0.8939 0.4971 0.4933 -0.8862 0.4349 0.4747 3.6469 1.0050 0.9775 0.9932 1.9023 0.7833 0.7916 0.7927 1.6960 0.7861 1.6858 0.8048 0.8119 0.8065 1.6848 0.8129 1.6909 0.7937 0.7769 1.6765 0.7954 0.7943 1.6743 0.8096 0.8142 1.6850 0.7828 0.7817 1.6841 0.7925 0.8007 3.6469 1.0050 0.9775 0.9932 1.9023 0.7833 0.7916 0.7927 1.6960 0.7861 1.6858 0.8048 0.8119 0.8065 1.6848 0.8129 1.6909 0.7937 0.7769 1.6765 0.7954 0.7943 1.6743 0.8096 0.8142 1.6850 0.7828 0.7817 1.6841 0.7925 0.8007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8681 0.8346 0.8738 0.9574 0.7701 0.1384 0.7377 0.7560 0.2288 0.6753 0.5562 0.7770 0.7241 0.1530 0.1338 0.6833 0.1884 0.1291 0.7922 0.6306 0.2253 0.7946 0.6906 0.6930 0.6602 0.2685 0.1128 0.5522 0.5097 0.7901 0.6082 0 1 0 2 0 3 0 4 4 5 4 18 6 8 7 14 8 9 8 12 9 25 10 11 10 13 10 24 12 28 14 15 14 30 15 19 16 17 16 18 16 26 19 20 19 21 22 23 22 24 22 27 23 28 25 26 25 27 28 29 28 30 -0.013640219 -1010.461511987957 -9.59109 9.28989 -0.30120 10.74674 -11.43713 -0.69038 0.66264 0.29588 0.95852 1.21906 3.09862 Orca 5.0.4 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:1.0511,-1.3732,-.1389;.7167,-2.5086,.6391;-.07,-.5184,-.1704;2.099,-.6917,.524;1.3646,-1.7029,-1.4992;2.1438,-2.2514,-1.5987;2.018,1.3867,-.2238;1.1012,-.0967,2.5704;1.5985,2.2407,-.3829;.5575,2.104,-1.4991;-2.8586,-.5973,-.112;-2.9905,-.859,.8041;1.0368,2.3919,.4054;-1.9459,-.8588,-.2853;.3069,.2361,3.001;-.3546,-.4703,2.8721;.1188,-.2182,-3.333;-.68,-.7041,-3.5495;.637,-.8041,-2.7297;-1.3882,-1.8989,2.3787;-1.5057,-2.5691,3.0545;-.7508,-2.2677,1.7467;-2.1221,2.0102,-.4756;-1.6385,2.1991,.3504;-2.5338,1.1271,-.3425;-.2504,1.9888,-2.1193;-.1424,1.105,-2.6237;-1.0933,1.9716,-1.4881;-.2846,2.3878,1.6275;-.3158,3.1192,2.2475;-.1119,1.5662,2.1669; 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 1116.6090224285 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 2.143e-02 Time for diagonalization 0.020 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.034 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 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-10.9467 -10.7431 -10.6829 -10.6099 -10.4869 -10.4120 -10.3365 -10.1618 -9.9203 2.2640 3.1264 3.3057 3.9078 4.4596 4.4669 4.8665 5.7461 5.9934 6.5840 7.0554 7.1689 7.6333 8.0791 8.6144 8.9469 9.3721 9.4870 9.7216 10.0848 10.1838 10.9895 13.1445 13.5673 13.6779 15.3484 20.1760 21.2425 22.3173 22.8845 23.0675 23.2653 23.3795 23.5728 23.8993 24.0791 24.6108 24.8236 25.0432 25.1417 25.5855 25.9895 26.0773 26.3130 26.4477 26.6153 26.9275 27.4632 27.8929 28.1579 28.9683 29.1463 29.4403 30.0375 30.1639 30.3566 30.8142 30.8888 31.2796 31.5985 31.9963 32.1551 32.4486 32.7498 32.7803 32.9786 33.2177 33.6677 33.8492 33.9308 34.2153 34.5198 34.6288 35.0368 35.4878 36.1010 36.5176 36.7770 37.0753 37.5672 37.8241 38.2303 38.8359 39.7163 40.4740 41.6675 41.9105 42.4021 44.8547 46.1126 46.4611 46.8000 47.0452 47.3103 47.3884 47.6815 47.7435 47.8220 47.9373 47.9699 47.9772 48.0451 48.0887 48.2176 48.2479 48.3727 48.4445 48.4574 48.6644 48.8800 48.9360 49.1748 49.2557 49.5087 49.6607 50.2294 50.8416 51.0327 51.3627 51.4319 51.6561 52.1690 53.0496 53.1966 53.5809 53.8034 54.1627 54.3583 55.1170 57.4509 64.0674 65.5350 66.1398 66.7992 67.1643 67.4657 67.6981 68.2755 68.7749 68.9539 69.7141 71.8623 72.7996 73.2388 73.4416 73.5656 73.7634 74.0822 74.2795 75.7444 76.0481 77.8988 78.7427 84.2575 87.9524 89.1532 89.3065 271.1169 687.4162 689.0628 691.3742 691.6946 693.1024 694.8255 695.3095 695.7230 698.3081 890.1472 890.7361 899.8077 -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 0.707024 -0.409035 -0.425811 -0.413355 -0.728516 0.441629 0.460207 0.451459 -0.875210 0.491946 -0.857743 0.435795 0.458016 0.451185 -0.874718 0.457323 -0.870429 0.433632 0.492945 -0.866016 0.432234 0.467626 -0.898269 0.456651 0.461405 -0.893891 0.497122 0.493337 -0.886175 0.434899 0.474733 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 4.2930 9.4090 9.4258 9.4134 8.7285 0.5584 0.5398 0.5485 8.8752 0.5081 8.8577 0.5642 0.5420 0.5488 8.8747 0.5427 8.8704 0.5664 0.5071 8.8660 0.5678 0.5324 8.8983 0.5433 0.5386 8.8939 0.5029 0.5067 8.8862 0.5651 0.5253 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 0.7070 -0.4090 -0.4258 -0.4134 -0.7285 0.4416 0.4602 0.4515 -0.8752 0.4919 -0.8577 0.4358 0.4580 0.4512 -0.8747 0.4573 -0.8704 0.4336 0.4929 -0.8660 0.4322 0.4676 -0.8983 0.4567 0.4614 -0.8939 0.4971 0.4933 -0.8862 0.4349 0.4747 3.6469 1.0050 0.9775 0.9932 1.9022 0.7833 0.7916 0.7926 1.6960 0.7861 1.6858 0.8049 0.8119 0.8065 1.6848 0.8129 1.6910 0.7937 0.7769 1.6765 0.7954 0.7943 1.6743 0.8096 0.8142 1.6850 0.7828 0.7817 1.6841 0.7925 0.8007 3.6469 1.0050 0.9775 0.9932 1.9022 0.7833 0.7916 0.7926 1.6960 0.7861 1.6858 0.8049 0.8119 0.8065 1.6848 0.8129 1.6910 0.7937 0.7769 1.6765 0.7954 0.7943 1.6743 0.8096 0.8142 1.6850 0.7828 0.7817 1.6841 0.7925 0.8007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8680 0.8346 0.8739 0.9574 0.7701 0.1384 0.7377 0.7560 0.2289 0.6752 0.5562 0.7770 0.7242 0.1530 0.1339 0.6833 0.1883 0.1291 0.7922 0.6306 0.2254 0.7946 0.6906 0.6931 0.6602 0.2684 0.1128 0.5522 0.5097 0.7900 0.6083 0 1 0 2 0 3 0 4 4 5 4 18 6 8 7 14 8 9 8 12 9 25 10 11 10 13 10 24 12 28 14 15 14 30 15 19 16 17 16 18 16 26 19 20 19 21 22 23 22 24 22 27 23 28 25 26 25 27 28 29 28 30 -0.013640154 -1010.461492956470 -9.59243 9.29078 -0.30165 10.74487 -11.43619 -0.69132 0.66266 0.29596 0.95863 1.21979 3.10045 Orca 5.0.4 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:1.0511,-1.3732,-.1389;.7166,-2.5085,.6392;-.0698,-.5182,-.1704;2.0992,-.6919,.5238;1.3645,-1.7031,-1.4992;2.1436,-2.2518,-1.5986;2.0177,1.3869,-.2238;1.1013,-.0968,2.5704;1.5983,2.2409,-.3829;.5574,2.1039,-1.4991;-2.8586,-.5971,-.1118;-2.9906,-.8592,.8041;1.0366,2.392,.4053;-1.9461,-.859,-.2854;.3074,.2359,3.0014;-.3545,-.47,2.8719;.1191,-.2182,-3.3331;-.6797,-.7041,-3.5499;.6371,-.8039,-2.7295;-1.388,-1.8986,2.379;-1.5058,-2.5695,3.054;-.7513,-2.2672,1.7462;-2.1222,2.0103,-.4756;-1.6387,2.1995,.3504;-2.534,1.1273,-.3421;-.2505,1.9886,-2.1193;-.1421,1.105,-2.6238;-1.0932,1.9708,-1.4881;-.2846,2.3875,1.6277;-.3159,3.1194,2.2472;-.1115,1.5664,2.1675; 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 1116.5990602762 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 2.143e-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 0.012 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;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:1.0511,-1.3732,-.1389;.7166,-2.5085,.6392;-.0698,-.5182,-.1704;2.0992,-.6919,.5238;1.3645,-1.7031,-1.4992;2.1436,-2.2518,-1.5986;2.0177,1.3869,-.2238;1.1013,-.0968,2.5704;1.5983,2.2409,-.3829;.5574,2.1039,-1.4991;-2.8586,-.5971,-.1118;-2.9906,-.8592,.8041;1.0366,2.392,.4053;-1.9461,-.859,-.2854;.3074,.2359,3.0014;-.3545,-.47,2.8719;.1191,-.2182,-3.3331;-.6797,-.7041,-3.5499;.6371,-.8039,-2.7295;-1.388,-1.8986,2.379;-1.5058,-2.5695,3.054;-.7513,-2.2672,1.7462;-2.1222,2.0103,-.4756;-1.6387,2.1995,.3504;-2.534,1.1273,-.3421;-.2505,1.9886,-2.1193;-.1421,1.105,-2.6238;-1.0932,1.9708,-1.4881;-.2846,2.3875,1.6277;-.3159,3.1194,2.2472;-.1115,1.5664,2.1675; -1010.55986108 1116.59906028 -2127.15892136 -3626.17834989 1499.01942854 -2014.96062753 1004.40076645 2.00613211 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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 4.2930 9.4090 9.4258 9.4133 8.7285 0.5584 0.5398 0.5485 8.8752 0.5081 8.8577 0.5642 0.5420 0.5488 8.8747 0.5427 8.8705 0.5663 0.5070 8.8660 0.5677 0.5324 8.8982 0.5434 0.5386 8.8939 0.5029 0.5067 8.8862 0.5651 0.5253 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 0.7070 -0.4090 -0.4258 -0.4133 -0.7285 0.4416 0.4602 0.4515 -0.8752 0.4919 -0.8577 0.4358 0.4580 0.4512 -0.8747 0.4573 -0.8705 0.4337 0.4930 -0.8660 0.4323 0.4676 -0.8982 0.4566 0.4614 -0.8939 0.4971 0.4933 -0.8862 0.4349 0.4747 3.6469 1.0050 0.9775 0.9932 1.9022 0.7833 0.7916 0.7926 1.6960 0.7861 1.6858 0.8048 0.8119 0.8065 1.6848 0.8129 1.6909 0.7937 0.7769 1.6765 0.7954 0.7943 1.6743 0.8096 0.8142 1.6850 0.7828 0.7817 1.6841 0.7925 0.8007 3.6469 1.0050 0.9775 0.9932 1.9022 0.7833 0.7916 0.7926 1.6960 0.7861 1.6858 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22 23 24 25 26 27 28 29 30 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:1.0512,-1.3731,-.1389;.7164,-2.5084,.6391;-.0695,-.5179,-.1704;2.0994,-.692,.5238;1.3645,-1.703,-1.4992;2.1435,-2.252,-1.5987;2.0174,1.3867,-.2236;1.1016,-.097,2.5709;1.5981,2.2407,-.383;.5571,2.1048,-1.4992;-2.8586,-.5972,-.1118;-2.9906,-.8591,.8042;1.0365,2.3923,.4053;-1.9461,-.8592,-.2854;.3074,.2359,3.0015;-.3544,-.4702,2.8719;.1193,-.2182,-3.3331;-.6794,-.704,-3.5503;.6372,-.8043,-2.7298;-1.3882,-1.8986,2.3785;-1.5058,-2.5689,3.0542;-.7512,-2.2675,1.7462;-2.1223,2.0102,-.4756;-1.6387,2.1994,.3503;-2.5341,1.1272,-.3421;-.2507,1.9886,-2.1194;-.1421,1.1046,-2.6232;-1.0935,1.9712,-1.4883;-.2845,2.3875,1.6278;-.3156,3.1193,2.2471;-.1113,1.5664,2.1676; 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 1116.6057260905 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 2.143e-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 0.013 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 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22 23 24 25 26 27 28 29 30 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:1.0512,-1.3731,-.1389;.7164,-2.5084,.6391;-.0695,-.5179,-.1704;2.0994,-.692,.5238;1.3645,-1.703,-1.4992;2.1435,-2.252,-1.5987;2.0174,1.3867,-.2236;1.1016,-.097,2.5709;1.5981,2.2407,-.383;.5571,2.1048,-1.4992;-2.8586,-.5972,-.1118;-2.9906,-.8591,.8042;1.0365,2.3923,.4053;-1.9461,-.8592,-.2854;.3074,.2359,3.0015;-.3544,-.4702,2.8719;.1193,-.2182,-3.3331;-.6794,-.704,-3.5503;.6372,-.8043,-2.7298;-1.3882,-1.8986,2.3785;-1.5058,-2.5689,3.0542;-.7512,-2.2675,1.7462;-2.1223,2.0102,-.4756;-1.6387,2.1994,.3503;-2.5341,1.1272,-.3421;-.2507,1.9886,-2.1194;-.1421,1.1046,-2.6232;-1.0935,1.9712,-1.4883;-.2845,2.3875,1.6278;-.3156,3.1193,2.2471;-.1113,1.5664,2.1676; 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 1116.6057260905 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 2.143e-02 Time for diagonalization 0.020 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.033 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 211.8008096 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