Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 4s 8s4p1d 8s4p1d 4s2p1d 2s 4s2p1d 4s2p1d 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 O H H H O H O H H H O H O H H O H H O H H B F F F 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 3 4 4 4 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.8608,1.6502,1.2583;1.4442,.8456,1.5724;1.1795,1.9254,.3078;1.5198,-1.1227,2.0307;-.6203,1.8516,-2.6493;-1.2764,1.3286,-2.1693;-1.3359,.4871,.9036;-.0801,1.2608,1.1462;-.47,1.3683,-3.4635;-2.1834,.8533,1.1629;2.1729,-.4042,1.8641;2.612,-.6372,1.0326;.2753,-2.3224,2.25;-.2089,-2.1688,3.0642;-.3962,-2.2913,1.5561;1.6009,2.1418,-1.0961;2.1487,1.3755,-1.3153;.8136,2.0893,-1.6863;2.555,-.6452,-1.0003;1.6111,-.8604,-1.001;2.9868,-1.2977,-1.5543;-1.4564,-.5112,-.1572;-1.9417,-1.7195,.3415;-2.281,-.0408,-1.1861;-.1608,-.7326,-.6809; 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 693 RIJ-ON(X) (HFX calculated with O(N)) on functions 693 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 102 Dim 193 ENuc 823.9946540876 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 1.897e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.006 sec Total time needed 0.017 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 4 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.8608,1.6502,1.2583;1.4442,.8456,1.5724;1.1795,1.9254,.3078;1.5198,-1.1227,2.0307;-.6203,1.8516,-2.6493;-1.2764,1.3286,-2.1693;-1.3359,.4871,.9036;-.0801,1.2608,1.1462;-.47,1.3683,-3.4635;-2.1834,.8533,1.1629;2.1729,-.4042,1.8641;2.612,-.6372,1.0326;.2753,-2.3224,2.25;-.2089,-2.1688,3.0642;-.3962,-2.2913,1.5561;1.6009,2.1418,-1.0961;2.1487,1.3755,-1.3153;.8136,2.0893,-1.6863;2.555,-.6452,-1.0003;1.6111,-.8604,-1.001;2.9868,-1.2977,-1.5543;-1.4564,-.5112,-.1572;-1.9417,-1.7195,.3415;-2.281,-.0408,-1.1861;-.1608,-.7326,-.6809; -857.98109944 823.99465409 -1681.97575353 -2831.42267043 1149.44691690 -1710.78029677 852.79919733 2.00607634 51.000006131037 51.000006131037 102.000012262075 -54.239280934896 -4.635404847600 -58.874685782496 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 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-530.8060 -530.7696 -530.6900 -530.6686 -530.4837 -192.0016 -35.5530 -34.3141 -34.1437 -32.1429 -31.1918 -30.9316 -30.8576 -30.5289 -30.4229 -30.1841 -17.7595 -17.5025 -17.3420 -17.0297 -16.6636 -16.5844 -16.5310 -16.4983 -15.8540 -15.1216 -15.0697 -13.9291 -13.4381 -13.2640 -13.0097 -12.9622 -12.6846 -12.5712 -12.3923 -12.2659 -11.9063 -11.8866 -11.4366 -11.1485 -11.0054 -10.6350 -10.5845 -10.4276 -10.4219 -10.2303 2.3139 3.2303 3.2863 3.9772 4.9429 5.4824 5.7286 6.1078 6.3483 6.8240 7.7215 8.2982 8.5245 8.8650 9.4539 9.8649 10.4560 11.0521 12.4363 13.2932 14.0534 15.2420 20.3852 21.1371 22.6432 22.8626 22.9943 23.4647 23.7168 24.5449 24.7360 24.7938 25.4593 25.5988 25.8322 26.2625 26.4423 26.8579 27.2582 27.5837 27.8447 28.2593 28.7759 29.2075 29.6164 30.2232 30.4955 31.0330 31.2023 31.5895 31.9178 32.0957 32.6304 32.7272 33.2394 33.4275 33.5424 34.1650 34.6485 34.8948 35.0642 35.4029 35.4490 35.6727 36.3289 36.6638 37.1415 37.5179 37.8504 38.4044 40.1802 41.4425 41.5972 42.0649 44.9494 45.7546 46.3443 46.7098 46.8566 47.4534 47.5931 47.7107 47.7613 47.8324 47.9124 47.9888 48.0677 48.1165 48.3037 48.5000 48.6628 48.9966 49.0690 49.2507 49.3778 49.8307 50.2992 50.7949 51.1463 51.2683 51.8489 52.0523 53.2715 53.3969 53.7093 54.7151 55.2770 57.4162 61.9656 65.5861 66.1199 66.2414 66.7185 67.9454 68.2417 68.4466 68.5654 71.1589 72.6998 73.0034 73.1111 73.3289 73.9053 74.4146 74.8439 78.4934 79.0305 83.8530 87.9276 89.1250 89.3513 270.8684 687.9978 689.8948 690.2848 692.1784 694.8705 695.6198 698.1258 890.6111 891.6490 899.2909 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 O H H H O H O H H H O H O H H O H H O H H B F F F -0.892716 0.491068 0.493645 0.466607 -0.852327 0.473624 -0.760438 0.509179 0.428166 0.450073 -0.887525 0.448262 -0.848051 0.432020 0.473786 -0.884269 0.444950 0.468608 -0.866870 0.459602 0.435780 0.720435 -0.386892 -0.395354 -0.421364 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 O H H H O H O H H H O H O H H O H H O H H B F F F 8.8927 0.5089 0.5064 0.5334 8.8523 0.5264 8.7604 0.4908 0.5718 0.5499 8.8875 0.5517 8.8481 0.5680 0.5262 8.8843 0.5550 0.5314 8.8669 0.5404 0.5642 4.2796 9.3869 9.3954 9.4214 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 5.0000 9.0000 9.0000 9.0000 -0.8927 0.4911 0.4936 0.4666 -0.8523 0.4736 -0.7604 0.5092 0.4282 0.4501 -0.8875 0.4483 -0.8481 0.4320 0.4738 -0.8843 0.4450 0.4686 -0.8669 0.4596 0.4358 0.7204 -0.3869 -0.3954 -0.4214 1.6954 0.7847 0.7831 0.8070 1.6876 0.7866 1.8681 0.7629 0.7976 0.7762 1.6830 0.8104 1.6962 0.7943 0.7843 1.6853 0.8113 0.8052 1.6770 0.8020 0.7933 3.6319 1.0276 1.0207 0.9765 1.6954 0.7847 0.7831 0.8070 1.6876 0.7866 1.8681 0.7629 0.7976 0.7762 1.6830 0.8104 1.6962 0.7943 0.7843 1.6853 0.8113 0.8052 1.6770 0.8020 0.7933 3.6319 1.0276 1.0207 0.9765 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5328 0.5333 0.5550 0.2510 0.2475 0.6552 0.1488 0.7002 0.7987 0.1480 0.2028 0.7660 0.8613 0.7250 0.7954 0.7076 0.7332 0.6542 0.7010 0.7915 0.9240 0.9020 0.8347 0 1 0 2 0 7 1 10 2 15 3 10 3 12 4 5 4 8 4 17 6 7 6 9 6 21 10 11 12 13 12 14 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.010398198 -857.900747500006 14.40047 -13.88765 0.51282 5.54393 -5.99990 -0.45598 2.47153 -2.86184 -0.39030 0.78945 2.00663 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 4s 8s4p1d 8s4p1d 4s2p1d 2s 4s2p1d 4s2p1d 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 O H H H O H O H H H O H O H H O H H O H H B F F F 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 3 4 4 4 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.8622,1.6511,1.2588;1.4426,.8449,1.571;1.1812,1.9259,.3091;1.5189,-1.1246,2.0319;-.6221,1.8521,-2.648;-1.276,1.3248,-2.1688;-1.3357,.4906,.9007;-.0794,1.2653,1.1462;-.4723,1.3733,-3.4654;-2.1838,.8565,1.1608;2.1715,-.4057,1.8636;2.6098,-.6408,1.0326;.2741,-2.3282,2.2519;-.2102,-2.1641,3.0635;-.3959,-2.2933,1.557;1.6007,2.1418,-1.0957;2.145,1.3731,-1.3161;.8129,2.0934,-1.6853;2.5566,-.647,-.9986;1.6114,-.8571,-1.0062;2.988,-1.2977,-1.5547;-1.4542,-.5118,-.1568;-1.9382,-1.7201,.3445;-2.2801,-.0466,-1.1872;-.1573,-.7324,-.6781; 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 693 RIJ-ON(X) (HFX calculated with O(N)) on functions 693 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 102 Dim 193 ENuc 823.9346112851 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 1.901e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.008 sec Total time needed 0.018 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 4 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.8622,1.6511,1.2588;1.4426,.8449,1.571;1.1812,1.9259,.3091;1.5189,-1.1246,2.0319;-.6221,1.8521,-2.648;-1.276,1.3248,-2.1688;-1.3357,.4906,.9007;-.0794,1.2653,1.1462;-.4723,1.3733,-3.4654;-2.1838,.8565,1.1608;2.1715,-.4057,1.8636;2.6098,-.6408,1.0326;.2741,-2.3282,2.2519;-.2102,-2.1641,3.0635;-.3959,-2.2933,1.557;1.6007,2.1418,-1.0957;2.145,1.3731,-1.3161;.8129,2.0934,-1.6853;2.5566,-.647,-.9986;1.6114,-.8571,-1.0062;2.988,-1.2977,-1.5547;-1.4542,-.5118,-.1568;-1.9382,-1.7201,.3445;-2.2801,-.0466,-1.1872;-.1573,-.7324,-.6781; -857.98111780 823.93461129 -1681.91572908 -2831.29503026 1149.37930118 -1710.77883443 852.79771664 2.00607811 51.000003011486 51.000003011486 102.000006022972 -54.239038211074 -4.635335700827 -58.874373911901 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 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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44.9373 45.7507 46.3355 46.6925 46.8463 47.4560 47.5902 47.7084 47.7638 47.8311 47.9114 47.9860 48.0659 48.1184 48.3036 48.4966 48.6584 48.9908 49.0632 49.2382 49.3738 49.8200 50.2987 50.7997 51.1454 51.2719 51.8391 52.0561 53.2781 53.4108 53.7039 54.7218 55.2672 57.3967 61.9546 65.5767 66.1189 66.2301 66.7095 67.9451 68.2208 68.4507 68.5387 71.1520 72.6917 73.0065 73.1116 73.3258 73.8933 74.3859 74.8123 78.5088 79.0180 83.8411 87.9262 89.1269 89.3227 270.8534 688.0028 689.9106 690.2848 692.1652 694.8602 695.6032 698.1145 890.5994 891.6433 899.2724 -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 O H H H O H O H H H O H O H H O H H O H H B F F F -0.892066 0.491112 0.493743 0.466214 -0.852615 0.473688 -0.760629 0.509018 0.428138 0.450004 -0.887575 0.448502 -0.847866 0.431753 0.473693 -0.884248 0.444754 0.468644 -0.866834 0.459630 0.435815 0.721072 -0.387194 -0.395434 -0.421321 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 O H H H O H O H H H O H O H H O H H O H H B F F F 8.8921 0.5089 0.5063 0.5338 8.8526 0.5263 8.7606 0.4910 0.5719 0.5500 8.8876 0.5515 8.8479 0.5682 0.5263 8.8842 0.5552 0.5314 8.8668 0.5404 0.5642 4.2789 9.3872 9.3954 9.4213 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 5.0000 9.0000 9.0000 9.0000 -0.8921 0.4911 0.4937 0.4662 -0.8526 0.4737 -0.7606 0.5090 0.4281 0.4500 -0.8876 0.4485 -0.8479 0.4318 0.4737 -0.8842 0.4448 0.4686 -0.8668 0.4596 0.4358 0.7211 -0.3872 -0.3954 -0.4213 1.6961 0.7849 0.7831 0.8074 1.6871 0.7865 1.8679 0.7632 0.7977 0.7763 1.6830 0.8102 1.6964 0.7945 0.7845 1.6852 0.8116 0.8052 1.6771 0.8019 0.7932 3.6310 1.0273 1.0206 0.9766 1.6961 0.7849 0.7831 0.8074 1.6871 0.7865 1.8679 0.7632 0.7977 0.7763 1.6830 0.8102 1.6964 0.7945 0.7845 1.6852 0.8116 0.8052 1.6771 0.8019 0.7932 3.6310 1.0273 1.0206 0.9766 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.5330 0.5336 0.5556 0.2509 0.2473 0.6557 0.1488 0.7000 0.7987 0.1477 0.2025 0.7661 0.8613 0.7248 0.7957 0.7075 0.7332 0.6545 0.7008 0.7915 0.9232 0.9018 0.8345 0 1 0 2 0 7 1 10 2 15 3 10 3 12 4 5 4 8 4 17 6 7 6 9 6 21 10 11 12 13 12 14 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.010397069 -857.900761407825 14.37641 -13.86903 0.50738 5.56908 -6.00392 -0.43484 2.45333 -2.85634 -0.40301 0.78035 1.98348 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 4s 8s4p1d 8s4p1d 4s2p1d 2s 4s2p1d 4s2p1d 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 O H H H O H O H H H O H O H H O H H O H H B F F F 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 3 4 4 4 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.8639,1.6524,1.2598;1.4425,.845,1.5699;1.182,1.9273,.3104;1.5183,-1.1275,2.0304;-.6245,1.8524,-2.6462;-1.2767,1.3206,-2.1692;-1.3359,.495,.8973;-.0781,1.2693,1.1473;-.4764,1.3804,-3.4681;-2.1844,.8597,1.1579;2.1699,-.4079,1.8623;2.6072,-.6432,1.0307;.2718,-2.331,2.2548;-.2144,-2.1611,3.0639;-.3968,-2.2998,1.5584;1.6008,2.1425,-1.0957;2.1456,1.374,-1.3158;.8136,2.0937,-1.6858;2.5562,-.6432,-1.0037;1.6129,-.8618,-1.0016;2.9895,-1.297,-1.5548;-1.4517,-.512,-.1563;-1.9334,-1.7204,.3483;-2.2791,-.0531,-1.1884;-.1536,-.7311,-.6753; 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 693 RIJ-ON(X) (HFX calculated with O(N)) on functions 693 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 102 Dim 193 ENuc 823.9227922586 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 1.906e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.006 sec Total time needed 0.017 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 4 179.80200959999996 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44.9338 45.7510 46.3353 46.6755 46.8395 47.4532 47.5963 47.7109 47.7676 47.8344 47.9114 47.9873 48.0677 48.1214 48.3081 48.4954 48.6524 48.9877 49.0617 49.2285 49.3740 49.8102 50.2871 50.8091 51.1450 51.2773 51.8362 52.0548 53.2806 53.4127 53.7137 54.7279 55.2612 57.3847 61.9572 65.5734 66.1167 66.2210 66.7239 67.9413 68.2153 68.4310 68.5597 71.1545 72.6729 73.0165 73.1154 73.3308 73.8820 74.3735 74.7970 78.4993 78.9934 83.8348 87.9272 89.1339 89.3045 270.8512 687.9966 689.9093 690.2902 692.1617 694.8480 695.5885 698.0957 890.5925 891.6380 899.2562 -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 O H H H O H O H H H O H O H H O H H O H H B F F F -0.891519 0.491226 0.493839 0.466142 -0.852766 0.473650 -0.760574 0.508981 0.428066 0.449875 -0.887256 0.447961 -0.847908 0.431711 0.473497 -0.884545 0.445170 0.468638 -0.866855 0.459726 0.435780 0.721392 -0.387531 -0.395456 -0.421248 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 O H H H O H O H H H O H O H H O H H O H H B F F F 8.8915 0.5088 0.5062 0.5339 8.8528 0.5263 8.7606 0.4910 0.5719 0.5501 8.8873 0.5520 8.8479 0.5683 0.5265 8.8845 0.5548 0.5314 8.8669 0.5403 0.5642 4.2786 9.3875 9.3955 9.4212 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 5.0000 9.0000 9.0000 9.0000 -0.8915 0.4912 0.4938 0.4661 -0.8528 0.4737 -0.7606 0.5090 0.4281 0.4499 -0.8873 0.4480 -0.8479 0.4317 0.4735 -0.8845 0.4452 0.4686 -0.8669 0.4597 0.4358 0.7214 -0.3875 -0.3955 -0.4212 1.6969 0.7849 0.7832 0.8075 1.6866 0.7865 1.8680 0.7634 0.7978 0.7764 1.6831 0.8107 1.6963 0.7945 0.7848 1.6851 0.8112 0.8052 1.6772 0.8018 0.7933 3.6305 1.0270 1.0205 0.9767 1.6969 0.7849 0.7832 0.8075 1.6866 0.7865 1.8680 0.7634 0.7978 0.7764 1.6831 0.8107 1.6963 0.7945 0.7848 1.6851 0.8112 0.8052 1.6772 0.8018 0.7933 3.6305 1.0270 1.0205 0.9767 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.5335 0.5337 0.5562 0.2504 0.2473 0.6560 0.1486 0.6999 0.7987 0.1473 0.2023 0.7661 0.8617 0.7252 0.7957 0.7076 0.7327 0.6549 0.7006 0.7915 0.9225 0.9017 0.8345 0 1 0 2 0 7 1 10 2 15 3 10 3 12 4 5 4 8 4 17 6 7 6 9 6 21 10 11 12 13 12 14 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.010394779 -857.900765391345 14.35291 -13.84565 0.50726 5.57546 -6.00994 -0.43448 2.44422 -2.84512 -0.40090 0.77898 1.98001 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 4s 8s4p1d 8s4p1d 4s2p1d 2s 4s2p1d 4s2p1d 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 O H H H O H O H H H O H O H H O H H O H H B F F F 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 3 4 4 4 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.8645,1.6531,1.26;1.4427,.8456,1.5709;1.1831,1.9278,.3104;1.5176,-1.1283,2.0296;-.6257,1.8526,-2.6459;-1.2768,1.3192,-2.1698;-1.3362,.4961,.8965;-.0774,1.2699,1.1466;-.478,1.3832,-3.469;-2.1847,.8602,1.1567;2.1692,-.4088,1.8624;2.6073,-.6432,1.0309;.2706,-2.3308,2.2557;-.2165,-2.1609,3.0646;-.3978,-2.3018,1.5588;1.6016,2.1428,-1.0962;2.1464,1.3744,-1.316;.8135,2.0924,-1.6849;2.557,-.6453,-1.0011;1.6127,-.8594,-1.0063;2.9904,-1.2955,-1.5563;-1.451,-.5123,-.1554;-1.9315,-1.7206,.3506;-2.2788,-.0556,-1.1879;-.1529,-.7309,-.6743; 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 693 RIJ-ON(X) (HFX calculated with O(N)) on functions 693 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 102 Dim 193 ENuc 823.9161292525 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 1.907e-02 Time for diagonalization 0.010 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 0.024 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 4 179.80200959999996 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44.9370 45.7558 46.3410 46.6733 46.8389 47.4529 47.5983 47.7144 47.7667 47.8371 47.9121 47.9866 48.0654 48.1231 48.3072 48.4987 48.6519 48.9903 49.0625 49.2273 49.3708 49.8093 50.2894 50.8110 51.1482 51.2784 51.8377 52.0569 53.2798 53.4213 53.7115 54.7301 55.2653 57.3850 61.9711 65.5798 66.1271 66.2273 66.7277 67.9396 68.2164 68.4504 68.5499 71.1678 72.6659 73.0137 73.1225 73.3368 73.8886 74.3678 74.7947 78.4688 78.9729 83.8417 87.9293 89.1404 89.3111 270.8592 687.9973 689.9063 690.2882 692.1612 694.8479 695.5887 698.0834 890.5964 891.6381 899.2571 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 O H H H O H O H H H O H O H H O H H O H H B F F F -0.891560 0.491282 0.493821 0.466273 -0.852715 0.473616 -0.760320 0.509066 0.428031 0.449875 -0.887522 0.448219 -0.847979 0.431635 0.473471 -0.884189 0.444910 0.468550 -0.866853 0.459763 0.435751 0.721089 -0.387553 -0.395400 -0.421260 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 O H H H O H O H H H 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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 0.5334 0.5338 0.5562 0.2505 0.2473 0.6560 0.1485 0.7000 0.7988 0.1472 0.2021 0.7661 0.8621 0.7250 0.7958 0.7074 0.7330 0.6550 0.7007 0.7915 0.9222 0.9018 0.8345 0 1 0 2 0 7 1 10 2 15 3 10 3 12 4 5 4 8 4 17 6 7 6 9 6 21 10 11 12 13 12 14 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.010393188 -857.900768774001 14.34517 -13.83841 0.50677 5.58450 -6.01247 -0.42798 2.42690 -2.83915 -0.41225 0.78098 1.98509 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 4s 8s4p1d 8s4p1d 4s2p1d 2s 4s2p1d 4s2p1d 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 O H H H O H O H H H O H O H H O H H O H H B F F F 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 3 4 4 4 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.8645,1.6531,1.26;1.4427,.8456,1.5709;1.1831,1.9278,.3104;1.5176,-1.1283,2.0296;-.6257,1.8526,-2.6459;-1.2768,1.3192,-2.1698;-1.3362,.4961,.8965;-.0774,1.2699,1.1466;-.478,1.3832,-3.469;-2.1847,.8602,1.1567;2.1692,-.4088,1.8624;2.6073,-.6432,1.0309;.2706,-2.3308,2.2557;-.2165,-2.1609,3.0646;-.3978,-2.3018,1.5588;1.6016,2.1428,-1.0962;2.1464,1.3744,-1.316;.8135,2.0924,-1.6849;2.557,-.6453,-1.0011;1.6127,-.8594,-1.0063;2.9904,-1.2955,-1.5563;-1.451,-.5123,-.1554;-1.9315,-1.7206,.3506;-2.2788,-.0556,-1.1879;-.1529,-.7309,-.6743; 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 693 RIJ-ON(X) (HFX calculated with O(N)) on functions 693 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 102 Dim 193 ENuc 823.9161292525 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 1.907e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.006 sec Total time needed 0.017 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 4 179.80200959999996 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