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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.608,-1.4683,-.82;-.4429,-1.9092,-1.5914;1.6087,-2.3936,-.6593;1.15,-.2844,-1.3527;.0441,-1.1642,.5701;.5662,-.4579,1.1375;-.9373,-.9998,.6493;.1514,1.5287,-1.7846;-2.1685,-.3896,-2.1821;-2.4561,-.4903,.9486;-3.061,-1.1244,1.3398;1.3184,.5559,1.8379;1.0059,1.4222,1.5101;-2.3541,.2697,1.5901;2.2279,.4183,1.4931;-.5594,2.1326,-1.5451;-1.376,1.5962,-1.6763;-2.5997,.3703,-1.78;-2.7585,.0944,-.8648;-.1149,2.7172,.9111;-.3194,2.5203,-.0591;.0997,3.6507,.9653;3.5907,-.165,.4923;3.2547,-.0148,-.3972;3.5887,-1.1238,.5701;-1.9235,1.5109,2.5293;-1.3562,1.2283,3.2506;-1.3537,2.0831,1.9703; 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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 955.3170539689 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 2.030e-02 Time for diagonalization 0.013 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.023 sec Total time needed 0.037 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 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.608,-1.4683,-.82;-.4429,-1.9092,-1.5914;1.6087,-2.3936,-.6593;1.15,-.2844,-1.3527;.0441,-1.1642,.5701;.5662,-.4579,1.1375;-.9373,-.9998,.6493;.1514,1.5287,-1.7846;-2.1685,-.3896,-2.1821;-2.4561,-.4903,.9486;-3.061,-1.1244,1.3398;1.3184,.5559,1.8379;1.0059,1.4222,1.5101;-2.3541,.2697,1.5901;2.2279,.4183,1.4931;-.5594,2.1326,-1.5451;-1.376,1.5962,-1.6763;-2.5997,.3703,-1.78;-2.7585,.0944,-.8648;-.1149,2.7172,.9111;-.3194,2.5203,-.0591;.0997,3.6507,.9653;3.5907,-.165,.4923;3.2547,-.0148,-.3972;3.5887,-1.1238,.5701;-1.9235,1.5109,2.5293;-1.3562,1.2283,3.2506;-1.3537,2.0831,1.9703; -934.26976612 955.31705397 -1889.58682009 -3198.31661679 1308.72979670 -1862.88743539 928.61766927 2.00608657 56.000096408683 56.000096408683 112.000192817366 -59.250340992713 -5.083217269594 -64.333558262307 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 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 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 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 -681.8286 -681.5979 -681.3756 -531.5022 -531.4153 -531.0289 -530.9905 -530.9350 -530.8247 -530.3914 -530.3809 -192.3100 -35.6747 -34.4331 -34.2687 -31.8816 -31.3884 -31.1742 -30.9704 -30.7825 -30.5414 -30.4488 -30.0709 -17.9474 -17.7225 -17.4026 -17.1035 -16.8293 -16.7700 -16.5940 -16.3245 -16.1959 -15.9356 -15.2659 -15.0948 -14.1629 -13.9263 -13.3172 -13.1680 -12.9990 -12.8205 -12.6368 -12.4549 -12.3704 -12.1825 -11.9026 -11.7720 -11.4546 -11.3652 -11.1857 -10.9293 -10.8050 -10.7614 -10.5034 -10.3140 -10.0749 2.0699 3.0614 3.3042 3.6593 4.1554 5.0829 5.5215 5.7516 6.5097 6.5748 7.3245 7.7565 8.0329 8.3419 8.5181 8.8386 8.9371 9.3066 9.8567 10.4321 10.9347 13.2216 14.5693 15.1221 20.7849 21.6492 22.0742 22.4463 22.9390 23.1896 23.3931 23.7637 24.0200 24.2181 24.7898 25.1585 25.5280 26.0608 26.3145 26.3869 26.9435 27.3152 27.7568 27.8943 28.0013 28.1439 29.0638 29.3537 29.8982 30.0155 30.0786 30.5465 30.7544 30.9891 31.2759 31.4508 31.9918 32.2458 32.6151 32.9389 33.0410 33.2207 33.4664 33.7152 34.1849 34.4985 34.8184 34.8640 35.4426 35.9632 36.5158 36.6880 37.1972 37.4751 37.5441 38.1737 38.7733 39.9065 40.3088 40.8646 41.7169 45.1642 45.4053 45.8173 46.7421 46.9995 47.2065 47.3550 47.4489 47.6412 47.7059 47.7324 47.9025 47.9533 48.0809 48.1169 48.1646 48.4165 48.4559 48.5264 48.5807 48.7661 48.8250 48.8973 49.2260 49.4648 49.6349 50.4211 50.8060 51.6745 52.0779 52.4600 52.9383 53.2165 53.4308 53.8302 54.2122 56.1697 57.7193 59.1302 64.9032 66.2262 66.3806 67.2286 67.6328 68.4152 68.7227 69.3411 69.6265 69.8377 70.4319 72.1780 72.8824 73.4473 73.5759 74.2948 74.7414 75.9985 77.2548 79.6342 81.9828 88.4884 88.8069 89.7719 270.1377 687.6421 688.1612 688.8589 692.2787 693.8977 694.8144 695.9013 698.0983 890.5888 891.9658 900.1257 -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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.730785 -0.373892 -0.362603 -0.411637 -0.814552 0.505231 0.506142 0.446081 0.441832 -0.886513 0.444442 -0.904544 0.456813 0.476249 0.464062 -0.889329 0.463284 -0.858544 0.448988 -0.897823 0.477549 0.437866 -0.828688 0.449939 0.446141 -0.865579 0.432558 0.465742 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.2692 9.3739 9.3626 9.4116 8.8146 0.4948 0.4939 0.5539 0.5582 8.8865 0.5556 8.9045 0.5432 0.5238 0.5359 8.8893 0.5367 8.8585 0.5510 8.8978 0.5225 0.5621 8.8287 0.5501 0.5539 8.8656 0.5674 0.5343 5.0000 9.0000 9.0000 9.0000 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7308 -0.3739 -0.3626 -0.4116 -0.8146 0.5052 0.5061 0.4461 0.4418 -0.8865 0.4444 -0.9045 0.4568 0.4762 0.4641 -0.8893 0.4633 -0.8585 0.4490 -0.8978 0.4775 0.4379 -0.8287 0.4499 0.4461 -0.8656 0.4326 0.4657 3.6244 1.0377 1.0492 0.9958 1.8133 0.7669 0.7716 0.8036 0.7991 1.6952 0.7856 1.6694 0.8123 0.7979 0.8096 1.6722 0.8116 1.6911 0.8102 1.6748 0.7980 0.7909 1.7216 0.7925 0.7881 1.6831 0.7955 0.8044 3.6244 1.0377 1.0492 0.9958 1.8133 0.7669 0.7716 0.8036 0.7991 1.6952 0.7856 1.6694 0.8123 0.7979 0.8096 1.6722 0.8116 1.6911 0.8102 1.6748 0.7980 0.7909 1.7216 0.7925 0.7881 1.6831 0.7955 0.8044 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9680 1.0032 0.8708 0.6897 0.4933 0.5772 0.2672 0.1812 0.7490 0.7695 0.7815 0.6014 0.6782 0.6634 0.1277 0.1924 0.1444 0.6544 0.2176 0.1589 0.7187 0.5777 0.7875 0.1405 0.7598 0.7768 0.7922 0.6630 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 8 17 9 10 9 13 11 12 11 14 12 19 13 25 14 22 15 16 15 20 16 17 17 18 19 20 19 21 19 27 22 23 22 24 25 26 25 27 -0.012079707 -934.182407808718 -7.27802 6.90527 -0.37274 15.74151 -14.93244 0.80908 11.41059 -9.86227 1.54833 1.78630 4.54040 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.608,-1.4699,-.8187;-.4436,-1.9088,-1.5907;1.6063,-2.3978,-.6574;1.1524,-.2871,-1.3518;.0441,-1.1643,.5712;.5669,-.4582,1.1381;-.9374,-.9991,.6501;.1517,1.5288,-1.7851;-2.1679,-.3878,-2.1829;-2.456,-.4903,.948;-3.0612,-1.1248,1.3385;1.3189,.5562,1.8373;1.0065,1.4223,1.5087;-2.3547,.2698,1.5894;2.2286,.4183,1.4928;-.5591,2.1324,-1.5446;-1.3757,1.5964,-1.677;-2.6003,.3715,-1.7806;-2.7595,.0948,-.8658;-.1147,2.7172,.9116;-.3196,2.5203,-.0586;.0996,3.6509,.9659;3.591,-.1628,.4905;3.2537,-.0137,-.3985;3.5906,-1.1215,.5689;-1.924,1.5101,2.5296;-1.358,1.2283,3.2528;-1.3538,2.0824,1.9711; 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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 955.2074179128 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 2.031e-02 Time for diagonalization 0.013 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 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.608,-1.4699,-.8187;-.4436,-1.9088,-1.5907;1.6063,-2.3978,-.6574;1.1524,-.2871,-1.3518;.0441,-1.1643,.5712;.5669,-.4582,1.1381;-.9374,-.9991,.6501;.1517,1.5288,-1.7851;-2.1679,-.3878,-2.1829;-2.456,-.4903,.948;-3.0612,-1.1248,1.3385;1.3189,.5562,1.8373;1.0065,1.4223,1.5087;-2.3547,.2698,1.5894;2.2286,.4183,1.4928;-.5591,2.1324,-1.5446;-1.3757,1.5964,-1.677;-2.6003,.3715,-1.7806;-2.7595,.0948,-.8658;-.1147,2.7172,.9116;-.3196,2.5203,-.0586;.0996,3.6509,.9659;3.591,-.1628,.4905;3.2537,-.0137,-.3985;3.5906,-1.1215,.5689;-1.924,1.5101,2.5296;-1.358,1.2283,3.2528;-1.3538,2.0824,1.9711; -934.26972204 955.20741791 -1889.47713995 -3198.10300872 1308.62586877 -1862.88335758 928.61363554 2.00609089 56.000096626772 56.000096626772 112.000193253544 -59.249903815196 -5.083161961787 -64.333065776982 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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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 954.9105653669 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 2.032e-02 Time for diagonalization 0.013 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 0.026 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 4 195.8014096 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15 20 16 17 17 18 19 20 19 21 19 27 22 23 22 24 25 26 25 27 -0.012068385 -934.182398613342 -7.27389 6.89285 -0.38103 15.81092 -14.98878 0.82215 11.37812 -9.82538 1.55274 1.79781 4.56967 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.6067,-1.4799,-.8131;-.4478,-1.9077,-1.5885;1.5933,-2.4196,-.648;1.1645,-.3035,-1.348;.0434,-1.1639,.5747;.5686,-.4569,1.1386;-.9383,-.9966,.6521;.1558,1.5253,-1.7825;-2.1678,-.382,-2.1865;-2.4555,-.4895,.9449;-3.0604,-1.1266,1.3317;1.3233,.5573,1.8344;1.0076,1.4237,1.5097;-2.3573,.2693,1.5882;2.232,.4224,1.486;-.554,2.1297,-1.5416;-1.3725,1.597,-1.6768;-2.6002,.3778,-1.7853;-2.7611,.101,-.8708;-.1154,2.7168,.9155;-.3185,2.5195,-.0549;.0985,3.6506,.9701;3.5932,-.1501,.4787;3.2431,-.0098,-.407;3.6051,-1.1083,.5629;-1.9287,1.5084,2.5314;-1.3699,1.2293,3.2612;-1.355,2.0797,1.9755; 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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 954.7458756677 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 2.032e-02 Time for diagonalization 0.013 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 0.041 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 195.8014096 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15 20 16 17 17 18 19 20 19 21 19 27 22 23 22 24 25 26 25 27 -0.012063696 -934.182392118764 -7.27015 6.88282 -0.38733 15.85813 -15.03030 0.82783 11.36165 -9.80826 1.55339 1.80232 4.58113 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 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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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 954.7650515397 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 2.030e-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 0.022 sec Total time needed 0.049 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 4 195.8014096 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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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 954.7650515397 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 2.030e-02 Time for diagonalization 0.013 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 0.026 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 4 195.8014096 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