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:1.1768,-1.2312,.3324;1.0263,-2.1838,1.3366;1.8879,-1.8135,-.748;-.0636,-.799,-.1259;1.878,-.0321,.8284;2.7516,-.2566,1.1611;-1.0995,1.9194,1.5532;1.3601,-1.1272,-2.2955;-1.7627,2.1807,.8833;-1.1592,2.3608,-.3657;.0938,1.0729,2.6032;.8008,.713,2.0251;-2.3368,1.3854,.7729;.5239,1.5002,3.3454;1.0844,-.5353,-3.0173;1.4206,-.916,-3.8308;1.7379,1.7868,-1.3117;1.7772,1.164,-2.0526;1.8894,1.2307,-.5231;-3.0041,-.1747,.478;-3.9409,-.2816,.6534;-2.5361,-.7046,1.1671;-1.5878,.2694,-2.4747;-1.9346,-.2349,-1.7278;-.7518,-.1639,-2.7257;-.7452,2.3988,-1.347;.262,2.2345,-1.3027;-1.1348,1.6019,-1.8586;-1.6751,-1.3333,2.5238;-1.0165,-1.9444,2.1764;-1.1475,-.5697,2.797; 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 1122.4569447655 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 1.947e-02 Time for diagonalization 0.014 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.009 sec Total time needed 0.024 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 211.8008096 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:1.1768,-1.2312,.3324;1.0263,-2.1838,1.3366;1.8879,-1.8135,-.748;-.0636,-.799,-.1259;1.878,-.0321,.8284;2.7516,-.2566,1.1611;-1.0995,1.9194,1.5532;1.3601,-1.1272,-2.2955;-1.7627,2.1807,.8833;-1.1592,2.3608,-.3657;.0938,1.0729,2.6032;.8008,.713,2.0251;-2.3368,1.3854,.7729;.5239,1.5002,3.3454;1.0844,-.5353,-3.0173;1.4206,-.916,-3.8308;1.7379,1.7868,-1.3117;1.7772,1.164,-2.0526;1.8894,1.2307,-.5231;-3.0041,-.1747,.478;-3.9409,-.2816,.6534;-2.5361,-.7046,1.1671;-1.5878,.2694,-2.4747;-1.9346,-.2349,-1.7278;-.7518,-.1639,-2.7257;-.7452,2.3988,-1.347;.262,2.2345,-1.3027;-1.1348,1.6019,-1.8586;-1.6751,-1.3333,2.5238;-1.0165,-1.9444,2.1764;-1.1475,-.5697,2.797; -1010.56557021 1122.45694477 -2133.02251497 -3638.08760986 1505.06509489 -2014.95089490 1004.38532469 2.00615326 61.000162996777 61.000162996777 122.000325993555 -64.252759868596 -5.532324470300 -69.785084338895 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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-11.6538 -11.2653 -11.1370 -10.8287 -10.8067 -10.4680 -10.4276 -10.3410 -10.2922 -10.2263 -10.0415 2.2788 2.9353 3.3878 3.9177 4.5708 4.8756 5.1190 5.8638 6.5494 6.9248 7.2586 7.3241 7.7935 7.8892 8.3047 8.6935 8.9552 9.1386 9.5828 9.8043 10.3043 10.9347 12.3593 13.4050 14.0543 15.5065 20.1822 20.9702 22.5258 22.9625 23.2441 23.3618 23.5487 23.8486 24.0621 24.4854 24.6397 25.0000 25.1178 25.2076 25.8154 26.1489 26.3775 26.6364 26.7535 27.2998 27.3250 27.5485 27.7549 28.4579 28.4928 28.5707 29.1670 29.8318 30.1590 30.4874 30.6685 31.0703 31.2961 31.7533 31.9244 32.2189 32.5860 32.8182 32.8924 33.3135 33.4759 33.8141 34.4355 34.5369 34.6781 34.8677 35.2975 35.8285 36.1113 36.3370 36.5555 36.7455 37.1503 37.6621 37.9780 38.1362 39.0939 39.6485 40.2251 40.6230 41.1887 41.7917 45.5525 46.3082 46.5348 46.8166 46.9111 46.9800 47.4419 47.6493 47.7332 47.8586 47.9038 47.9885 48.0600 48.1057 48.1386 48.2432 48.2902 48.4611 48.5480 48.5927 48.7481 48.8601 48.9335 49.2433 49.4599 49.6023 49.8731 49.9474 50.2414 50.7551 51.3443 52.0204 52.7264 52.8988 53.0302 53.6510 53.9726 54.1334 54.2669 55.0895 56.4876 57.2014 62.0940 66.0796 66.3708 66.9234 67.1204 67.7998 68.3855 69.0311 69.2227 69.6641 70.1788 71.5159 72.4340 72.7441 72.8962 73.1160 73.7271 74.0328 74.6032 74.7227 75.1887 77.8287 79.4400 84.2319 88.4746 89.2643 89.6021 270.6845 687.4451 688.7940 691.1531 692.2958 693.1673 693.8986 694.9488 695.9793 698.2072 891.0377 891.8669 900.3012 -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 0.716763 -0.385962 -0.408875 -0.408018 -0.765959 0.441835 0.461443 0.478988 -0.905542 0.498338 -0.876697 0.479742 0.460618 0.433251 -0.874364 0.436164 -0.879446 0.445998 0.470745 -0.876041 0.427298 0.464569 -0.865545 0.454426 0.461320 -0.895196 0.487599 0.485869 -0.861885 0.455912 0.442654 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 4.2832 9.3860 9.4089 9.4080 8.7660 0.5582 0.5386 0.5210 8.9055 0.5017 8.8767 0.5203 0.5394 0.5667 8.8744 0.5638 8.8794 0.5540 0.5293 8.8760 0.5727 0.5354 8.8655 0.5456 0.5387 8.8952 0.5124 0.5141 8.8619 0.5441 0.5573 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 0.7168 -0.3860 -0.4089 -0.4080 -0.7660 0.4418 0.4614 0.4790 -0.9055 0.4983 -0.8767 0.4797 0.4606 0.4333 -0.8744 0.4362 -0.8794 0.4460 0.4707 -0.8760 0.4273 0.4646 -0.8655 0.4544 0.4613 -0.8952 0.4876 0.4859 -0.8619 0.4559 0.4427 3.6388 1.0284 1.0079 0.9923 1.8759 0.7835 0.8088 0.7842 1.6660 0.7725 1.6820 0.7870 0.8145 0.7952 1.6812 0.7929 1.6926 0.8118 0.7978 1.6737 0.7986 0.8108 1.7070 0.7970 0.8054 1.6823 0.7921 0.7930 1.6928 0.7932 0.8137 3.6388 1.0284 1.0079 0.9923 1.8759 0.7835 0.8088 0.7842 1.6660 0.7725 1.6820 0.7870 0.8145 0.7952 1.6812 0.7929 1.6926 0.8118 0.7978 1.6737 0.7986 0.8108 1.7070 0.7970 0.8054 1.6823 0.7921 0.7930 1.6928 0.7932 0.8137 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9511 0.8597 0.9158 0.8030 0.1090 0.7753 0.1376 0.1171 0.6790 0.1273 0.6669 0.2806 0.6499 0.4912 0.6426 0.7918 0.1623 0.7905 0.1074 0.7297 0.6754 0.2279 0.7973 0.6423 0.1625 0.7459 0.6924 0.2295 0.5616 0.5615 0.7477 0.7347 0 1 0 2 0 3 0 4 2 7 4 5 4 11 4 18 6 8 6 10 7 14 8 9 8 12 9 25 10 11 10 13 12 19 14 15 14 24 16 17 16 18 16 26 19 20 19 21 21 28 22 23 22 24 22 27 25 26 25 27 28 29 28 30 -0.014053351 -1010.464994371104 -9.28996 9.88472 0.59476 13.25114 -13.11523 0.13591 -1.54205 1.73565 0.19360 0.64007 1.62693 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:1.1765,-1.2326,.3322;1.0254,-2.1856,1.336;1.8882,-1.8147,-.7478;-.0635,-.8007,-.1267;1.8772,-.0333,.8297;2.7505,-.257,1.1623;-1.1,1.9182,1.5519;1.3652,-1.1254,-2.296;-1.7632,2.1795,.8823;-1.1609,2.3606,-.3666;.0929,1.0727,2.6037;.7997,.7127,2.0255;-2.3376,1.3841,.7724;.5232,1.5013,3.3453;1.0826,-.5366,-3.0174;1.4202,-.9152,-3.8308;1.7383,1.787,-1.3106;1.7804,1.165,-2.0517;1.8897,1.2306,-.5221;-3.005,-.1756,.4794;-3.9413,-.282,.6562;-2.5358,-.7039,1.169;-1.5904,.2706,-2.4763;-1.9366,-.2337,-1.7292;-.755,-.1636,-2.7277;-.7439,2.3984,-1.3471;.2631,2.2331,-1.3004;-1.1337,1.6028,-1.8605;-1.6724,-1.3311,2.5229;-1.0133,-1.9416,2.1751;-1.1459,-.5672,2.7969; 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 1122.4034951962 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 1.948e-02 Time for diagonalization 0.015 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.009 sec Total time needed 0.024 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 211.8008096 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:1.1765,-1.2326,.3322;1.0254,-2.1856,1.336;1.8882,-1.8147,-.7478;-.0635,-.8007,-.1267;1.8772,-.0333,.8297;2.7505,-.257,1.1623;-1.1,1.9182,1.5519;1.3652,-1.1254,-2.296;-1.7632,2.1795,.8823;-1.1609,2.3606,-.3666;.0929,1.0727,2.6037;.7997,.7127,2.0255;-2.3376,1.3841,.7724;.5232,1.5013,3.3453;1.0826,-.5366,-3.0174;1.4202,-.9152,-3.8308;1.7383,1.787,-1.3106;1.7804,1.165,-2.0517;1.8897,1.2306,-.5221;-3.005,-.1756,.4794;-3.9413,-.282,.6562;-2.5358,-.7039,1.169;-1.5904,.2706,-2.4763;-1.9366,-.2337,-1.7292;-.755,-.1636,-2.7277;-.7439,2.3984,-1.3471;.2631,2.2331,-1.3004;-1.1337,1.6028,-1.8605;-1.6724,-1.3311,2.5229;-1.0133,-1.9416,2.1751;-1.1459,-.5672,2.7969; -1010.56552970 1122.40349520 -2132.96902489 -3637.98085938 1505.01183449 -2014.95208229 1004.38655259 2.00615199 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13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:1.1762,-1.2343,.3314;1.0251,-2.1887,1.3343;1.8894,-1.8149,-.7486;-.0634,-.8028,-.1278;1.8759,-.0352,.8314;2.749,-.2579,1.1642;-1.1026,1.9173,1.5513;1.3628,-1.1253,-2.2966;-1.7645,2.1782,.8804;-1.1585,2.3576,-.3655;.0916,1.0734,2.6037;.7982,.7114,2.0265;-2.3391,1.3826,.7707;.5221,1.5028,3.345;1.0852,-.5348,-3.0183;1.4204,-.9163,-3.831;1.7392,1.7878,-1.3076;1.7835,1.1675,-2.0497;1.8888,1.23,-.5197;-3.0061,-.1764,.4823;-3.9419,-.2831,.6613;-2.5347,-.7036,1.1715;-1.5922,.272,-2.4794;-1.9396,-.232,-1.7326;-.7572,-.1636,-2.7293;-.7426,2.3976,-1.3469;.265,2.2328,-1.3022;-1.1336,1.6038,-1.8617;-1.6688,-1.3278,2.5224;-1.0098,-1.9376,2.1737;-1.1431,-.5634,2.7967; 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 1122.3067487028 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 1.949e-02 Time for diagonalization 0.014 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.011 sec Total time needed 0.026 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 211.8008096 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0.7870 0.8145 0.7951 1.6804 0.7931 1.6930 0.8115 0.7978 1.6733 0.7987 0.8107 1.7074 0.7970 0.8054 1.6818 0.7918 0.7931 1.6923 0.7932 0.8138 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.9501 0.8599 0.9169 0.8025 0.1088 0.7753 0.1377 0.1172 0.6792 0.1271 0.6675 0.2811 0.6491 0.4904 0.6425 0.7917 0.1631 0.7908 0.1067 0.7302 0.6753 0.2281 0.7973 0.6415 0.1632 0.7465 0.6933 0.2288 0.5610 0.5622 0.7469 0.7338 0 1 0 2 0 3 0 4 2 7 4 5 4 11 4 18 6 8 6 10 7 14 8 9 8 12 9 25 10 11 10 13 12 19 14 15 14 24 16 17 16 18 16 26 19 20 19 21 21 28 22 23 22 24 22 27 25 26 25 27 28 29 28 30 -0.014049749 -1010.464999945491 -9.28768 9.88595 0.59828 13.28481 -13.13755 0.14726 -1.53015 1.72715 0.19700 0.64686 1.64418 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:1.1754,-1.2351,.3307;1.0239,-2.1905,1.3328;1.89,-1.8141,-.7491;-.0636,-.8031,-.1291;1.8747,-.0363,.8322;2.7479,-.2594,1.1657;-1.1027,1.9172,1.5495;1.3612,-1.1253,-2.2975;-1.7652,2.1772,.8788;-1.1611,2.3585,-.3668;.0909,1.0735,2.6036;.7978,.7123,2.0262;-2.3395,1.3811,.7699;.521,1.5036,3.3445;1.0864,-.5337,-3.0195;1.4218,-.9163,-3.832;1.7401,1.7877,-1.3053;1.7848,1.1682,-2.0482;1.8894,1.2291,-.5179;-3.0063,-.1767,.4846;-3.9419,-.2836,.6651;-2.5336,-.7038,1.1733;-1.5928,.2724,-2.4812;-1.9412,-.2319,-1.7351;-.7579,-.1634,-2.7306;-.7415,2.3973,-1.347;.2657,2.2306,-1.2992;-1.1329,1.6044,-1.8623;-1.6669,-1.3262,2.5232;-1.0077,-1.9357,2.1741;-1.1414,-.5612,2.7966; 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 1122.2963207856 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 1.950e-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:1.1754,-1.2351,.3307;1.0239,-2.1905,1.3328;1.89,-1.8141,-.7491;-.0636,-.8031,-.1291;1.8747,-.0363,.8322;2.7479,-.2594,1.1657;-1.1027,1.9172,1.5495;1.3612,-1.1253,-2.2975;-1.7652,2.1772,.8788;-1.1611,2.3585,-.3668;.0909,1.0735,2.6036;.7978,.7123,2.0262;-2.3395,1.3811,.7699;.521,1.5036,3.3445;1.0864,-.5337,-3.0195;1.4218,-.9163,-3.832;1.7401,1.7877,-1.3053;1.7848,1.1682,-2.0482;1.8894,1.2291,-.5179;-3.0063,-.1767,.4846;-3.9419,-.2836,.6651;-2.5336,-.7038,1.1733;-1.5928,.2724,-2.4812;-1.9412,-.2319,-1.7351;-.7579,-.1634,-2.7306;-.7415,2.3973,-1.347;.2657,2.2306,-1.2992;-1.1329,1.6044,-1.8623;-1.6669,-1.3262,2.5232;-1.0077,-1.9357,2.1741;-1.1414,-.5612,2.7966; -1010.56550409 1122.29632079 -2132.86182488 -3637.76110451 1504.89927964 -2014.95207921 1004.38657512 2.00615194 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-11.6510 -11.2654 -11.1373 -10.8225 -10.8128 -10.4776 -10.4311 -10.3447 -10.2868 -10.2288 -10.0367 2.2769 2.9353 3.3878 3.9176 4.5755 4.8851 5.1006 5.8606 6.5507 6.9420 7.2520 7.3137 7.7847 7.8843 8.2994 8.6985 8.9612 9.1499 9.5876 9.8089 10.3145 10.9285 12.3479 13.4126 14.0569 15.5099 20.1827 20.9653 22.5206 22.9602 23.2398 23.3606 23.5519 23.8435 24.0723 24.4764 24.6395 25.0154 25.1129 25.2059 25.8087 26.1389 26.3758 26.6324 26.7637 27.2950 27.3135 27.5434 27.7442 28.4717 28.4932 28.5965 29.1583 29.8201 30.1552 30.4838 30.6701 31.0827 31.2986 31.7568 31.9226 32.2223 32.5919 32.8267 32.8886 33.3144 33.4903 33.8177 34.4189 34.5214 34.6777 34.8694 35.2887 35.8211 36.0934 36.3245 36.5443 36.7481 37.1540 37.6484 37.9697 38.1338 39.1054 39.6221 40.2269 40.6171 41.2287 41.7726 45.5487 46.3044 46.5361 46.8247 46.9153 46.9834 47.4374 47.6452 47.7308 47.8542 47.9011 47.9881 48.0577 48.1031 48.1336 48.2401 48.2847 48.4586 48.5447 48.5947 48.7502 48.8657 48.9421 49.2403 49.4597 49.6009 49.8779 49.9406 50.2334 50.7524 51.3433 52.0249 52.7053 52.8830 53.0200 53.6464 53.9761 54.1273 54.2608 55.0905 56.4783 57.2017 62.0711 66.1189 66.3496 66.9109 67.1140 67.7804 68.3726 69.0218 69.2462 69.6747 70.1906 71.5148 72.4427 72.7396 72.9220 73.1047 73.7032 74.0318 74.6042 74.7781 75.2086 77.8491 79.4726 84.2226 88.4733 89.2614 89.6026 270.6750 687.4610 688.7925 691.1769 692.2780 693.1430 693.9271 694.9375 696.0019 698.2134 891.0431 891.8614 900.2979 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 0.717103 -0.386291 -0.408859 -0.407389 -0.766322 0.441883 0.461409 0.478670 -0.905761 0.498574 -0.876712 0.479743 0.460918 0.433460 -0.874471 0.435879 -0.878927 0.446120 0.470802 -0.876428 0.427243 0.464785 -0.864765 0.454111 0.460981 -0.895680 0.487733 0.485797 -0.862849 0.456290 0.442956 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 4.2829 9.3863 9.4089 9.4074 8.7663 0.5581 0.5386 0.5213 8.9058 0.5014 8.8767 0.5203 0.5391 0.5665 8.8745 0.5641 8.8789 0.5539 0.5292 8.8764 0.5728 0.5352 8.8648 0.5459 0.5390 8.8957 0.5123 0.5142 8.8628 0.5437 0.5570 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 0.7171 -0.3863 -0.4089 -0.4074 -0.7663 0.4419 0.4614 0.4787 -0.9058 0.4986 -0.8767 0.4797 0.4609 0.4335 -0.8745 0.4359 -0.8789 0.4461 0.4708 -0.8764 0.4272 0.4648 -0.8648 0.4541 0.4610 -0.8957 0.4877 0.4858 -0.8628 0.4563 0.4430 3.6384 1.0281 1.0079 0.9931 1.8756 0.7834 0.8088 0.7845 1.6657 0.7720 1.6825 0.7871 0.8144 0.7950 1.6802 0.7931 1.6932 0.8114 0.7977 1.6732 0.7987 0.8107 1.7075 0.7970 0.8055 1.6817 0.7918 0.7931 1.6922 0.7932 0.8138 3.6384 1.0281 1.0079 0.9931 1.8756 0.7834 0.8088 0.7845 1.6657 0.7720 1.6825 0.7871 0.8144 0.7950 1.6802 0.7931 1.6932 0.8114 0.7977 1.6732 0.7987 0.8107 1.7075 0.7970 0.8055 1.6817 0.7918 0.7931 1.6922 0.7932 0.8138 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9499 0.8601 0.9169 0.8023 0.1086 0.7753 0.1378 0.1173 0.6792 0.1270 0.6676 0.2812 0.6486 0.4901 0.6424 0.7916 0.1635 0.7908 0.1065 0.7303 0.6752 0.2284 0.7974 0.6412 0.1634 0.7468 0.6936 0.2284 0.5607 0.5627 0.7467 0.7335 0 1 0 2 0 3 0 4 2 7 4 5 4 11 4 18 6 8 6 10 7 14 8 9 8 12 9 25 10 11 10 13 12 19 14 15 14 24 16 17 16 18 16 26 19 20 19 21 21 28 22 23 22 24 22 27 25 26 25 27 28 29 28 30 -0.014049756 -1010.465002069604 -9.28636 9.88279 0.59644 13.28972 -13.14127 0.14845 -1.52084 1.72051 0.19966 0.64625 1.64264 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:1.1754,-1.2351,.3307;1.0239,-2.1905,1.3328;1.89,-1.8141,-.7491;-.0636,-.8031,-.1291;1.8747,-.0363,.8322;2.7479,-.2594,1.1657;-1.1027,1.9172,1.5495;1.3612,-1.1253,-2.2975;-1.7652,2.1772,.8788;-1.1611,2.3585,-.3668;.0909,1.0735,2.6036;.7978,.7123,2.0262;-2.3395,1.3811,.7699;.521,1.5036,3.3445;1.0864,-.5337,-3.0195;1.4218,-.9163,-3.832;1.7401,1.7877,-1.3053;1.7848,1.1682,-2.0482;1.8894,1.2291,-.5179;-3.0063,-.1767,.4846;-3.9419,-.2836,.6651;-2.5336,-.7038,1.1733;-1.5928,.2724,-2.4812;-1.9412,-.2319,-1.7351;-.7579,-.1634,-2.7306;-.7415,2.3973,-1.347;.2657,2.2306,-1.2992;-1.1329,1.6044,-1.8623;-1.6669,-1.3262,2.5232;-1.0077,-1.9357,2.1741;-1.1414,-.5612,2.7966; 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 1122.2963207856 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 1.950e-02 Time for diagonalization 0.019 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.011 sec Total time needed 0.031 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 211.8008096 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