Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-.1266,1.4576,1.7792;-.5479,2.0082,1.1131;-.5972,.612,1.728;1.344,1.2466,.7476;.4706,-2.7406,.9437;.1966,-3.5534,.5151;-1.3525,-.2688,-1.4762;-1.6349,-.5584,-.5961;.9509,-2.2305,.2543;-.4732,-.6592,-1.5818;1.8806,1.2093,-.0755;1.3875,1.8002,-.6593;1.4319,-1.1605,-1.0244;2.1582,-1.4016,-1.6023;1.6583,-.2564,-.6474;-1.503,-.9985,1.2977;-2.1695,-1.283,1.923;-.8093,-1.7012,1.2663;-.6701,2.3076,-1.0251;-.9936,1.4057,-1.2487;-1.208,2.921,-1.5231; 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 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 395.7379057057 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 3.037e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.005 sec Total time needed 0.010 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 4 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-.1266,1.4576,1.7792;-.5479,2.0082,1.1131;-.5972,.612,1.728;1.344,1.2466,.7476;.4706,-2.7406,.9437;.1966,-3.5534,.5151;-1.3525,-.2688,-1.4762;-1.6349,-.5584,-.5961;.9509,-2.2305,.2543;-.4732,-.6592,-1.5818;1.8806,1.2093,-.0755;1.3875,1.8002,-.6593;1.4319,-1.1605,-1.0244;2.1582,-1.4016,-1.6023;1.6583,-.2564,-.6474;-1.503,-.9985,1.2977;-2.1695,-1.283,1.923;-.8093,-1.7012,1.2663;-.6701,2.3076,-1.0251;-.9936,1.4057,-1.2487;-1.208,2.921,-1.5231; -533.96913644 395.73790571 -929.70704214 -1524.59589025 594.88884810 -1064.74212228 530.77298584 2.00602169 34.999908101513 34.999908101513 69.999816203026 -35.077884775471 -3.124877042032 -38.202761817503 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 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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 -530.5266 -530.4776 -530.4227 -529.9702 -529.9177 -529.8478 -529.5560 -30.7971 -30.4829 -30.2689 -30.0428 -29.9037 -29.5875 -29.4469 -16.7383 -16.4783 -16.2414 -15.9686 -15.7733 -15.5505 -15.4223 -13.6031 -12.9196 -12.6382 -12.0430 -11.9725 -11.8084 -11.1074 -10.4062 -10.3729 -10.1747 -9.8401 -9.8037 -9.7406 -9.3451 2.5148 3.7008 3.7689 4.3329 5.5425 5.7498 6.1627 7.4582 7.8505 8.2856 8.6087 9.1342 9.4735 9.9459 21.7971 22.6335 23.0750 23.5179 24.0568 24.1895 24.2093 25.1649 25.3005 25.5933 26.0286 26.4545 26.8617 27.0638 27.8975 28.0421 28.2155 28.7813 29.0782 29.6684 29.9091 30.8678 31.2977 31.5666 32.0142 32.5250 33.0604 33.6229 33.8095 34.5004 35.3390 36.4621 36.8162 38.3556 38.3900 46.3174 47.5721 47.9141 48.0311 48.1155 48.3333 48.4601 48.5078 48.5685 48.6568 48.8553 48.9796 49.0300 49.0969 49.1890 49.2929 49.3724 49.4741 49.9749 50.6821 51.0358 52.6577 52.9908 53.2973 53.5700 54.3079 54.5400 55.3474 66.2751 66.9997 68.3182 68.6604 69.7860 69.9499 70.3042 73.3835 73.6658 73.9582 74.7707 74.9219 75.2582 76.7810 686.7213 689.1384 690.4988 693.7939 694.4343 694.7149 695.8989 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.876128 0.428086 0.438372 0.454148 -0.863241 0.419248 -0.879845 0.442693 0.460472 0.435427 -0.881601 0.439522 -0.895517 0.428307 0.467992 -0.882467 0.429534 0.461961 -0.892237 0.447004 0.418269 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.8761 0.5719 0.5616 0.5459 8.8632 0.5808 8.8798 0.5573 0.5395 0.5646 8.8816 0.5605 8.8955 0.5717 0.5320 8.8825 0.5705 0.5380 8.8922 0.5530 0.5817 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 -0.8761 0.4281 0.4384 0.4541 -0.8632 0.4192 -0.8798 0.4427 0.4605 0.4354 -0.8816 0.4395 -0.8955 0.4283 0.4680 -0.8825 0.4295 0.4620 -0.8922 0.4470 0.4183 1.6612 0.8237 0.8261 0.8184 1.6705 0.8044 1.6626 0.8193 0.8097 0.8227 1.6796 0.8125 1.6599 0.7987 0.8082 1.6706 0.7978 0.8106 1.6251 0.8266 0.8070 1.6612 0.8237 0.8261 0.8184 1.6705 0.8044 1.6626 0.8193 0.8097 0.8227 1.6796 0.8125 1.6599 0.7987 0.8082 1.6706 0.7978 0.8106 1.6251 0.8266 0.8070 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7549 0.7171 0.1509 0.1083 0.6722 0.8045 0.6630 0.1727 0.7213 0.7359 0.1636 0.1462 0.7489 0.2119 0.7955 0.5929 0.7944 0.6352 0.6600 0.8047 0 1 0 2 0 3 2 15 3 10 4 5 4 8 4 17 6 7 6 9 6 19 8 12 10 11 10 14 12 13 12 14 15 16 15 17 18 19 18 20 -0.007604786 -533.917183730638 -0.83255 0.18388 -0.64867 -1.05062 -0.04668 -1.09730 -0.95709 0.18790 -0.76919 1.48879 3.78421 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-.1222,1.4539,1.7711;-.5545,2.0082,1.1101;-.611,.6158,1.7389;1.3539,1.2621,.7532;.4707,-2.744,.9421;.1955,-3.5566,.5142;-1.3504,-.2681,-1.4744;-1.6339,-.5512,-.5916;.9515,-2.2347,.2526;-.4745,-.6658,-1.5797;1.8786,1.205,-.0762;1.3929,1.8043,-.6583;1.4306,-1.1639,-1.0246;2.1554,-1.4071,-1.6031;1.6571,-.257,-.6551;-1.4992,-1.0006,1.2966;-2.1693,-1.2845,1.9199;-.8034,-1.7022,1.2738;-.6969,2.3105,-.9956;-.9791,1.4073,-1.2722;-1.1991,2.9248,-1.5336; 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 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 395.8683883412 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 3.036e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.007 sec Total time needed 0.012 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 4 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-.1222,1.4539,1.7711;-.5545,2.0082,1.1101;-.611,.6158,1.7389;1.3539,1.2621,.7532;.4707,-2.744,.9421;.1955,-3.5566,.5142;-1.3504,-.2681,-1.4744;-1.6339,-.5512,-.5916;.9515,-2.2347,.2526;-.4745,-.6658,-1.5797;1.8786,1.205,-.0762;1.3929,1.8043,-.6583;1.4306,-1.1639,-1.0246;2.1554,-1.4071,-1.6031;1.6571,-.257,-.6551;-1.4992,-1.0006,1.2966;-2.1693,-1.2845,1.9199;-.8034,-1.7022,1.2738;-.6969,2.3105,-.9956;-.9791,1.4073,-1.2722;-1.1991,2.9248,-1.5336; -533.96928135 395.86838834 -929.83766969 -1524.92619417 595.08852447 -1064.72396571 530.75468435 2.00605665 34.999901106067 34.999901106067 69.999802212134 -35.075638129395 -3.124835473400 -38.200473602795 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.5048 -530.4644 -530.4008 -529.9432 -529.9095 -529.8440 -529.5145 -30.7752 -30.4644 -30.2402 -30.0098 -29.8760 -29.5560 -29.3821 -16.7087 -16.4565 -16.2285 -15.9104 -15.7459 -15.5271 -15.3650 -13.5915 -12.9032 -12.6121 -12.0156 -11.9542 -11.8067 -11.0602 -10.3852 -10.3597 -10.1456 -9.8341 -9.8001 -9.7026 -9.2883 2.5390 3.7054 3.7790 4.3429 5.5388 5.7649 6.1514 7.4925 7.8711 8.3061 8.6170 9.1319 9.4662 9.9769 21.7788 22.6295 23.0155 23.5349 24.0795 24.2153 24.2340 25.1398 25.3239 25.6022 26.0160 26.4508 26.8709 27.0531 27.8008 28.0587 28.2896 28.8349 29.1326 29.7462 29.9574 30.9075 31.2987 31.5782 32.0228 32.5001 33.0760 33.6339 33.7640 34.5783 35.3085 36.3746 36.8282 38.2096 38.3495 46.2980 47.5962 47.9349 48.0520 48.1306 48.3646 48.4823 48.5293 48.5891 48.6872 48.8783 49.0107 49.0439 49.1265 49.2059 49.2904 49.4007 49.5271 50.0051 50.7409 51.0546 52.7176 53.0013 53.3290 53.5770 54.3334 54.5260 55.3001 66.2463 67.0082 68.3346 68.6425 69.7780 69.9464 70.2488 73.3197 73.7013 73.9298 74.7225 74.8050 75.2917 76.8595 686.7256 689.1369 690.4950 693.7264 694.4000 694.7210 695.8905 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.878748 0.430153 0.438534 0.456424 -0.863531 0.419048 -0.880608 0.443516 0.460853 0.435072 -0.881510 0.437163 -0.895239 0.427706 0.468789 -0.881874 0.428742 0.462375 -0.891278 0.447236 0.417175 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.8787 0.5698 0.5615 0.5436 8.8635 0.5810 8.8806 0.5565 0.5391 0.5649 8.8815 0.5628 8.8952 0.5723 0.5312 8.8819 0.5713 0.5376 8.8913 0.5528 0.5828 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 -0.8787 0.4302 0.4385 0.4564 -0.8635 0.4190 -0.8806 0.4435 0.4609 0.4351 -0.8815 0.4372 -0.8952 0.4277 0.4688 -0.8819 0.4287 0.4624 -0.8913 0.4472 0.4172 1.6590 0.8221 0.8258 0.8163 1.6699 0.8045 1.6617 0.8189 0.8093 0.8229 1.6790 0.8141 1.6601 0.7990 0.8074 1.6712 0.7984 0.8101 1.6261 0.8258 0.8078 1.6590 0.8221 0.8258 0.8163 1.6699 0.8045 1.6617 0.8189 0.8093 0.8229 1.6790 0.8141 1.6601 0.7990 0.8074 1.6712 0.7984 0.8101 1.6261 0.8258 0.8078 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.7524 0.7173 0.1503 0.1078 0.6708 0.8046 0.6628 0.1720 0.7206 0.7361 0.1630 0.1459 0.7518 0.2106 0.7959 0.5932 0.7950 0.6353 0.6601 0.8055 0 1 0 2 0 3 2 15 3 10 4 5 4 8 4 17 6 7 6 9 6 19 8 12 10 11 10 14 12 13 12 14 15 16 15 17 18 19 18 20 -0.007597224 -533.917189133774 -0.78310 0.17949 -0.60361 -1.01722 -0.05410 -1.07132 -1.00623 0.19992 -0.80631 1.47045 3.73758 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-.1215,1.4561,1.7731;-.5577,2.0071,1.1104;-.6075,.6159,1.743;1.3513,1.2588,.7524;.4712,-2.7455,.9412;.1949,-3.5579,.5137;-1.3465,-.2674,-1.476;-1.631,-.5463,-.5915;.951,-2.2358,.2513;-.4716,-.6675,-1.579;1.877,1.2053,-.0764;1.3903,1.8045,-.6575;1.4306,-1.1643,-1.0255;2.1568,-1.4074,-1.6023;1.6567,-.2583,-.6536;-1.4971,-.9999,1.2976;-2.1702,-1.2866,1.9169;-.8026,-1.703,1.2737;-.685,2.3119,-1.0138;-.9979,1.4106,-1.2499;-1.1988,2.9256,-1.5397; 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 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 395.7825094773 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 3.040e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.010 sec Total time needed 0.015 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 4 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-.1215,1.4561,1.7731;-.5577,2.0071,1.1104;-.6075,.6159,1.743;1.3513,1.2588,.7524;.4712,-2.7455,.9412;.1949,-3.5579,.5137;-1.3465,-.2674,-1.476;-1.631,-.5463,-.5915;.951,-2.2358,.2513;-.4716,-.6675,-1.579;1.877,1.2053,-.0764;1.3903,1.8045,-.6575;1.4306,-1.1643,-1.0255;2.1568,-1.4074,-1.6023;1.6567,-.2583,-.6536;-1.4971,-.9999,1.2976;-2.1702,-1.2866,1.9169;-.8026,-1.703,1.2737;-.685,2.3119,-1.0138;-.9979,1.4106,-1.2499;-1.1988,2.9256,-1.5397; -533.96930749 395.78250948 -929.75181697 -1524.74234355 594.99052659 -1064.72610577 530.75679828 2.00605270 34.999901900363 34.999901900363 69.999803800727 -35.075915076922 -3.124802329454 -38.200717406376 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 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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 -530.5206 -530.4621 -530.4063 -529.9384 -529.8949 -529.8417 -529.5453 -30.7794 -30.4647 -30.2452 -30.0145 -29.8774 -29.5633 -29.3976 -16.7153 -16.4564 -16.2312 -15.9439 -15.7457 -15.5231 -15.3715 -13.5924 -12.9107 -12.6112 -12.0171 -11.9551 -11.8084 -11.0734 -10.3946 -10.3577 -10.1542 -9.8344 -9.7799 -9.7202 -9.3074 2.5333 3.7065 3.7723 4.3404 5.5381 5.7707 6.1396 7.4755 7.8641 8.2949 8.6075 9.1580 9.4702 9.9761 21.7819 22.6290 23.0513 23.5284 24.0826 24.2073 24.2166 25.1484 25.3136 25.5979 26.0132 26.4547 26.8641 27.0463 27.8549 28.0470 28.2547 28.8327 29.1234 29.7055 29.9451 30.8888 31.2971 31.5767 32.0121 32.5162 33.0757 33.6425 33.7788 34.5498 35.3148 36.3891 36.8086 38.2581 38.3437 46.2958 47.5867 47.9314 48.0514 48.1293 48.3519 48.4801 48.5295 48.5883 48.6822 48.8694 49.0013 49.0436 49.1248 49.2058 49.3084 49.3787 49.5054 50.0017 50.7295 51.0437 52.6975 53.0138 53.3275 53.5904 54.3254 54.5294 55.3042 66.2334 67.0186 68.3320 68.6033 69.7567 69.9517 70.2923 73.3222 73.6700 73.9551 74.6947 74.9273 75.2677 76.8433 686.7267 689.1249 690.5140 693.7369 694.4151 694.7024 695.9081 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.877035 0.428626 0.438506 0.455958 -0.863576 0.419145 -0.880522 0.442583 0.460761 0.435642 -0.882145 0.438399 -0.895290 0.427918 0.468850 -0.882046 0.428769 0.462389 -0.891976 0.447420 0.417623 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.8770 0.5714 0.5615 0.5440 8.8636 0.5809 8.8805 0.5574 0.5392 0.5644 8.8821 0.5616 8.8953 0.5721 0.5312 8.8820 0.5712 0.5376 8.8920 0.5526 0.5824 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 -0.8770 0.4286 0.4385 0.4560 -0.8636 0.4191 -0.8805 0.4426 0.4608 0.4356 -0.8821 0.4384 -0.8953 0.4279 0.4688 -0.8820 0.4288 0.4624 -0.8920 0.4474 0.4176 1.6602 0.8231 0.8257 0.8166 1.6699 0.8045 1.6618 0.8193 0.8094 0.8227 1.6787 0.8132 1.6604 0.7989 0.8073 1.6710 0.7984 0.8101 1.6249 0.8262 0.8075 1.6602 0.8231 0.8257 0.8166 1.6699 0.8045 1.6618 0.8193 0.8094 0.8227 1.6787 0.8132 1.6604 0.7989 0.8073 1.6710 0.7984 0.8101 1.6249 0.8262 0.8075 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.7542 0.7173 0.1499 0.1078 0.6715 0.8045 0.6627 0.1723 0.7212 0.7356 0.1632 0.1462 0.7505 0.2108 0.7957 0.5930 0.7950 0.6352 0.6600 0.8052 0 1 0 2 0 3 2 15 3 10 4 5 4 8 4 17 6 7 6 9 6 19 8 12 10 11 10 14 12 13 12 14 15 16 15 17 18 19 18 20 -0.007597115 -533.917275271448 -0.82680 0.18893 -0.63787 -1.02603 -0.05259 -1.07862 -0.95936 0.19078 -0.76858 1.47004 3.73654 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-.1247,1.4633,1.7779;-.5575,2.0047,1.1058;-.5965,.6159,1.7427;1.343,1.2483,.7488;.4713,-2.7463,.9407;.1944,-3.5585,.5132;-1.3468,-.2666,-1.4733;-1.627,-.5473,-.5883;.9501,-2.2359,.2505;-.4706,-.6634,-1.5789;1.8771,1.2063,-.0752;1.3874,1.801,-.6581;1.4308,-1.1641,-1.026;2.1583,-1.4061,-1.6016;1.6561,-.2594,-.65;-1.495,-.9971,1.3028;-2.1712,-1.29,1.9155;-.8039,-1.7034,1.2703;-.691,2.3158,-1.0099;-.9933,1.4123,-1.2535;-1.1983,2.9264,-1.5455; 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 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 395.6493275408 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 3.042e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.005 sec Total time needed 0.010 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 4 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-.1247,1.4633,1.7779;-.5575,2.0047,1.1058;-.5965,.6159,1.7427;1.343,1.2483,.7488;.4713,-2.7463,.9407;.1944,-3.5585,.5132;-1.3468,-.2666,-1.4733;-1.627,-.5473,-.5883;.9501,-2.2359,.2505;-.4706,-.6634,-1.5789;1.8771,1.2063,-.0752;1.3874,1.801,-.6581;1.4308,-1.1641,-1.026;2.1583,-1.4061,-1.6016;1.6561,-.2594,-.65;-1.495,-.9971,1.3028;-2.1712,-1.29,1.9155;-.8039,-1.7034,1.2703;-.691,2.3158,-1.0099;-.9933,1.4123,-1.2535;-1.1983,2.9264,-1.5455; -533.96929587 395.64932754 -929.61862341 -1524.44088514 594.82226173 -1064.72576808 530.75647221 2.00605329 34.999904551599 34.999904551599 69.999809103199 -35.075699609465 -3.124727143645 -38.200426753109 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.5272 -530.4843 -530.4196 -529.9608 -529.9170 -529.8493 -529.5482 -30.7922 -30.4806 -30.2590 -30.0301 -29.8951 -29.5795 -29.4096 -16.7267 -16.4747 -16.2436 -15.9547 -15.7600 -15.5326 -15.3866 -13.6031 -12.9200 -12.6254 -12.0399 -11.9678 -11.8103 -11.0916 -10.4018 -10.3771 -10.1674 -9.8462 -9.7973 -9.7293 -9.3253 2.5155 3.6933 3.7634 4.3300 5.5354 5.7558 6.1447 7.4608 7.8586 8.2905 8.5998 9.1410 9.4568 9.9444 21.7903 22.6217 23.0773 23.5213 24.0682 24.1972 24.2147 25.1341 25.3103 25.5946 26.0180 26.4570 26.8636 27.0452 27.8234 28.0513 28.2528 28.8007 29.1272 29.6676 29.9330 30.8680 31.2833 31.5579 32.0070 32.5040 33.0713 33.6295 33.7894 34.5162 35.2827 36.4274 36.8249 38.2871 38.3892 46.3083 47.5690 47.9226 48.0343 48.1152 48.3377 48.4720 48.5096 48.5719 48.6607 48.8590 48.9864 49.0325 49.1086 49.1914 49.2853 49.3848 49.4968 49.9870 50.7008 51.0394 52.7336 52.9994 53.3085 53.5846 54.3197 54.5266 55.3123 66.2455 67.0151 68.3274 68.5860 69.7577 69.9261 70.2673 73.3574 73.6699 73.9591 74.6919 74.8850 75.2303 76.7758 686.7157 689.1255 690.5056 693.7621 694.4278 694.7011 695.8979 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.876779 0.429213 0.438465 0.454845 -0.863316 0.419233 -0.880417 0.442436 0.460547 0.435381 -0.881278 0.438016 -0.895399 0.428344 0.468209 -0.882042 0.429129 0.461901 -0.891635 0.447094 0.418054 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.8768 0.5708 0.5615 0.5452 8.8633 0.5808 8.8804 0.5576 0.5395 0.5646 8.8813 0.5620 8.8954 0.5717 0.5318 8.8820 0.5709 0.5381 8.8916 0.5529 0.5819 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 -0.8768 0.4292 0.4385 0.4548 -0.8633 0.4192 -0.8804 0.4424 0.4605 0.4354 -0.8813 0.4380 -0.8954 0.4283 0.4682 -0.8820 0.4291 0.4619 -0.8916 0.4471 0.4181 1.6613 0.8229 0.8256 0.8180 1.6703 0.8044 1.6618 0.8197 0.8096 0.8228 1.6794 0.8136 1.6603 0.7986 0.8080 1.6710 0.7981 0.8106 1.6257 0.8263 0.8072 1.6613 0.8229 0.8256 0.8180 1.6703 0.8044 1.6618 0.8197 0.8096 0.8228 1.6794 0.8136 1.6603 0.7986 0.8080 1.6710 0.7981 0.8106 1.6257 0.8263 0.8072 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.7532 0.7177 0.1516 0.1073 0.6711 0.8044 0.6629 0.1725 0.7210 0.7357 0.1630 0.1461 0.7508 0.2114 0.7954 0.5931 0.7948 0.6354 0.6603 0.8049 0 1 0 2 0 3 2 15 3 10 4 5 4 8 4 17 6 7 6 9 6 19 8 12 10 11 10 14 12 13 12 14 15 16 15 17 18 19 18 20 -0.007600616 -533.917288230662 -0.80926 0.18432 -0.62494 -1.06387 -0.04459 -1.10846 -1.00131 0.19607 -0.80524 1.50587 3.82761 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-.122,1.4607,1.7752;-.5602,2.0076,1.1109;-.6049,.619,1.7472;1.3463,1.2573,.7514;.4709,-2.7491,.9395;.193,-3.5609,.5119;-1.3454,-.2661,-1.472;-1.625,-.5464,-.5866;.9504,-2.2391,.2496;-.4697,-.6638,-1.5785;1.8738,1.2044,-.0765;1.3872,1.8026,-.6585;1.4305,-1.1665,-1.0258;2.1578,-1.4087,-1.6016;1.6548,-.2605,-.6527;-1.4929,-.9986,1.3018;-2.1706,-1.2918,1.9127;-.7993,-1.7027,1.2747;-.6918,2.3166,-1.0107;-.9951,1.4138,-1.2553;-1.1952,2.9281,-1.5488; 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 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 395.7115087318 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 3.042e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.005 sec Total time needed 0.010 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 4 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-.122,1.4607,1.7752;-.5602,2.0076,1.1109;-.6049,.619,1.7472;1.3463,1.2573,.7514;.4709,-2.7491,.9395;.193,-3.5609,.5119;-1.3454,-.2661,-1.472;-1.625,-.5464,-.5866;.9504,-2.2391,.2496;-.4697,-.6638,-1.5785;1.8738,1.2044,-.0765;1.3872,1.8026,-.6585;1.4305,-1.1665,-1.0258;2.1578,-1.4087,-1.6016;1.6548,-.2605,-.6527;-1.4929,-.9986,1.3018;-2.1706,-1.2918,1.9127;-.7993,-1.7027,1.2747;-.6918,2.3166,-1.0107;-.9951,1.4138,-1.2553;-1.1952,2.9281,-1.5488; -533.96931932 395.71150873 -929.68082805 -1524.59299603 594.91216797 -1064.72639889 530.75707958 2.00605218 34.999902334842 34.999902334842 69.999804669684 -35.075899582171 -3.124777450577 -38.200677032749 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 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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 -530.5203 -530.4671 -530.4088 -529.9420 -529.9007 -529.8365 -529.5526 -30.7817 -30.4684 -30.2468 -30.0149 -29.8820 -29.5645 -29.4037 -16.7179 -16.4609 -16.2344 -15.9403 -15.7447 -15.5247 -15.3745 -13.5943 -12.9143 -12.6111 -12.0234 -11.9555 -11.8116 -11.0764 -10.3972 -10.3632 -10.1546 -9.8364 -9.7839 -9.7175 -9.3140 2.5303 3.7034 3.7704 4.3384 5.5386 5.7708 6.1375 7.4745 7.8693 8.2963 8.6082 9.1521 9.4640 9.9692 21.7851 22.6243 23.0574 23.5248 24.0843 24.2099 24.2229 25.1365 25.3168 25.6025 26.0150 26.4579 26.8623 27.0458 27.8343 28.0498 28.2646 28.8344 29.1274 29.7019 29.9489 30.8890 31.2914 31.5707 32.0119 32.5163 33.0762 33.6428 33.7803 34.5486 35.2897 36.3855 36.8172 38.2499 38.3499 46.2981 47.5753 47.9329 48.0475 48.1254 48.3497 48.4820 48.5218 48.5837 48.6783 48.8705 48.9982 49.0417 49.1247 49.2038 49.2965 49.3793 49.5011 50.0005 50.7254 51.0506 52.7166 53.0131 53.3256 53.5946 54.3276 54.5217 55.2979 66.2427 67.0352 68.3339 68.6000 69.7584 69.9490 70.2849 73.3377 73.6935 73.9607 74.6924 74.8862 75.2540 76.8234 686.7256 689.1233 690.5184 693.7308 694.4130 694.7039 695.9075 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.877083 0.429226 0.438808 0.455897 -0.863635 0.419183 -0.880760 0.442545 0.460757 0.435413 -0.882059 0.437865 -0.895237 0.428015 0.468716 -0.881903 0.428789 0.462312 -0.891720 0.447262 0.417608 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.8771 0.5708 0.5612 0.5441 8.8636 0.5808 8.8808 0.5575 0.5392 0.5646 8.8821 0.5621 8.8952 0.5720 0.5313 8.8819 0.5712 0.5377 8.8917 0.5527 0.5824 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 -0.8771 0.4292 0.4388 0.4559 -0.8636 0.4192 -0.8808 0.4425 0.4608 0.4354 -0.8821 0.4379 -0.8952 0.4280 0.4687 -0.8819 0.4288 0.4623 -0.8917 0.4473 0.4176 1.6607 0.8225 0.8253 0.8168 1.6698 0.8044 1.6614 0.8196 0.8094 0.8228 1.6786 0.8137 1.6605 0.7988 0.8075 1.6712 0.7983 0.8102 1.6251 0.8262 0.8075 1.6607 0.8225 0.8253 0.8168 1.6698 0.8044 1.6614 0.8196 0.8094 0.8228 1.6786 0.8137 1.6605 0.7988 0.8075 1.6712 0.7983 0.8102 1.6251 0.8262 0.8075 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.7538 0.7174 0.1507 0.1073 0.6709 0.8045 0.6627 0.1722 0.7208 0.7357 0.1629 0.1461 0.7509 0.2108 0.7956 0.5931 0.7950 0.6353 0.6604 0.8052 0 1 0 2 0 3 2 15 3 10 4 5 4 8 4 17 6 7 6 9 6 19 8 12 10 11 10 14 12 13 12 14 15 16 15 17 18 19 18 20 -0.007596672 -533.917304364810 -0.81309 0.18594 -0.62714 -1.03905 -0.05007 -1.08912 -0.98782 0.19759 -0.79023 1.48457 3.77348 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-.1228,1.4643,1.7774;-.5617,2.0092,1.112;-.6027,.621,1.7497;1.342,1.2556,.7506;.4712,-2.7515,.9384;.1916,-3.5627,.5109;-1.3443,-.2655,-1.4697;-1.6214,-.5451,-.5833;.9502,-2.2417,.248;-.4686,-.6628,-1.5779;1.871,1.2043,-.0766;1.3835,1.8012,-.6591;1.4307,-1.1675,-1.0258;2.1586,-1.4092,-1.6011;1.6543,-.2616,-.6521;-1.4894,-.9977,1.3045;-2.1707,-1.2946,1.9097;-.7982,-1.704,1.2742;-.6923,2.3188,-1.0123;-.996,1.4156,-1.2552;-1.1926,2.9295,-1.5541; 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 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 395.6748912166 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 3.043e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.005 sec Total time needed 0.010 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 4 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-.1228,1.4643,1.7774;-.5617,2.0092,1.112;-.6027,.621,1.7497;1.342,1.2556,.7506;.4712,-2.7515,.9384;.1916,-3.5627,.5109;-1.3443,-.2655,-1.4697;-1.6214,-.5451,-.5833;.9502,-2.2417,.248;-.4686,-.6628,-1.5779;1.871,1.2043,-.0766;1.3835,1.8012,-.6591;1.4307,-1.1675,-1.0258;2.1586,-1.4092,-1.6011;1.6543,-.2616,-.6521;-1.4894,-.9977,1.3045;-2.1707,-1.2946,1.9097;-.7982,-1.704,1.2742;-.6923,2.3188,-1.0123;-.996,1.4156,-1.2552;-1.1926,2.9295,-1.5541; -533.96932370 395.67489122 -929.64421492 -1524.51390801 594.86969309 -1064.72640588 530.75708218 2.00605219 34.999903585923 34.999903585923 69.999807171845 -35.075880896437 -3.124767946934 -38.200648843371 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 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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 -530.5245 -530.4709 -530.4109 -529.9436 -529.8990 -529.8387 -529.5562 -30.7846 -30.4710 -30.2492 -30.0166 -29.8842 -29.5665 -29.4079 -16.7198 -16.4634 -16.2376 -15.9443 -15.7457 -15.5242 -15.3789 -13.5958 -12.9177 -12.6130 -12.0272 -11.9573 -11.8105 -11.0796 -10.3998 -10.3663 -10.1583 -9.8373 -9.7845 -9.7185 -9.3196 2.5273 3.7010 3.7678 4.3360 5.5394 5.7696 6.1372 7.4716 7.8687 8.2954 8.6084 9.1496 9.4618 9.9667 21.7831 22.6230 23.0657 23.5224 24.0848 24.2075 24.2248 25.1307 25.3143 25.6031 26.0162 26.4577 26.8601 27.0429 27.8390 28.0484 28.2621 28.8303 29.1260 29.6904 29.9499 30.8847 31.2917 31.5676 32.0069 32.5174 33.0784 33.6400 33.7813 34.5424 35.2797 36.3904 36.8187 38.2563 38.3548 46.3015 47.5680 47.9326 48.0450 48.1230 48.3447 48.4810 48.5178 48.5817 48.6762 48.8680 48.9966 49.0406 49.1237 49.2027 49.2939 49.3796 49.4946 49.9995 50.7202 51.0498 52.7222 53.0152 53.3254 53.5949 54.3267 54.5168 55.2977 66.2485 67.0408 68.3379 68.5946 69.7553 69.9473 70.2824 73.3431 73.6926 73.9695 74.6886 74.8787 75.2528 76.8144 686.7244 689.1237 690.5203 693.7316 694.4150 694.7005 695.9123 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.876668 0.429217 0.438990 0.455666 -0.863542 0.419156 -0.880807 0.442338 0.460734 0.435363 -0.882145 0.437835 -0.895286 0.428098 0.468656 -0.881860 0.428819 0.462230 -0.891731 0.447223 0.417712 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.8767 0.5708 0.5610 0.5443 8.8635 0.5808 8.8808 0.5577 0.5393 0.5646 8.8821 0.5622 8.8953 0.5719 0.5313 8.8819 0.5712 0.5378 8.8917 0.5528 0.5823 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 -0.8767 0.4292 0.4390 0.4557 -0.8635 0.4192 -0.8808 0.4423 0.4607 0.4354 -0.8821 0.4378 -0.8953 0.4281 0.4687 -0.8819 0.4288 0.4622 -0.8917 0.4472 0.4177 1.6614 0.8224 0.8250 0.8170 1.6700 0.8045 1.6612 0.8199 0.8094 0.8229 1.6784 0.8138 1.6604 0.7988 0.8076 1.6713 0.7983 0.8103 1.6251 0.8262 0.8074 1.6614 0.8224 0.8250 0.8170 1.6700 0.8045 1.6612 0.8199 0.8094 0.8229 1.6784 0.8138 1.6604 0.7988 0.8076 1.6713 0.7983 0.8103 1.6251 0.8262 0.8074 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.7541 0.7175 0.1511 0.1070 0.6708 0.8045 0.6627 0.1724 0.7207 0.7357 0.1627 0.1462 0.7507 0.2108 0.7956 0.5931 0.7950 0.6352 0.6605 0.8051 0 1 0 2 0 3 2 15 3 10 4 5 4 8 4 17 6 7 6 9 6 19 8 12 10 11 10 14 12 13 12 14 15 16 15 17 18 19 18 20 -0.007596965 -533.917313038112 -0.81567 0.18575 -0.62992 -1.04891 -0.04816 -1.09707 -0.99855 0.20023 -0.79832 1.49589 3.80224 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-.1239,1.4693,1.7814;-.5647,2.014,1.1175;-.6012,.6247,1.7537;1.3354,1.2546,.7495;.4707,-2.7572,.9354;.1882,-3.5665,.5062;-1.3427,-.2642,-1.4656;-1.6154,-.5427,-.5774;.9502,-2.2465,.2459;-.467,-.6606,-1.5765;1.8646,1.2037,-.0777;1.3752,1.7984,-.661;1.4314,-1.1701,-1.0257;2.1607,-1.4095,-1.6001;1.6522,-.2645,-.6496;-1.4846,-.9977,1.3063;-2.1691,-1.2992,1.9054;-.7917,-1.7025,1.2772;-.6923,2.3223,-1.0162;-.996,1.4185,-1.2567;-1.1875,2.9317,-1.5638; 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 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 395.6226992039 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 3.045e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.004 sec Total time needed 0.010 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 4 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-.1239,1.4693,1.7814;-.5647,2.014,1.1175;-.6012,.6247,1.7537;1.3354,1.2546,.7495;.4707,-2.7572,.9354;.1882,-3.5665,.5062;-1.3427,-.2642,-1.4656;-1.6154,-.5427,-.5774;.9502,-2.2465,.2459;-.467,-.6606,-1.5765;1.8646,1.2037,-.0777;1.3752,1.7984,-.661;1.4314,-1.1701,-1.0257;2.1607,-1.4095,-1.6001;1.6522,-.2645,-.6496;-1.4846,-.9977,1.3063;-2.1691,-1.2992,1.9054;-.7917,-1.7025,1.2772;-.6923,2.3223,-1.0162;-.996,1.4185,-1.2567;-1.1875,2.9317,-1.5638; -533.96932091 395.62269920 -929.59202012 -1524.40397174 594.81195162 -1064.72720176 530.75788084 2.00605067 34.999905251334 34.999905251334 69.999810502667 -35.075986300136 -3.124766582332 -38.200752882467 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 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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 -530.5318 -530.4732 -530.4117 -529.9404 -529.8960 -529.8392 -529.5711 -30.7869 -30.4734 -30.2506 -30.0159 -29.8871 -29.5666 -29.4198 -16.7262 -16.4660 -16.2386 -15.9493 -15.7434 -15.5260 -15.3897 -13.5987 -12.9219 -12.6140 -12.0281 -11.9572 -11.8127 -11.0841 -10.4077 -10.3682 -10.1574 -9.8367 -9.7839 -9.7174 -9.3324 2.5250 3.6994 3.7662 4.3357 5.5373 5.7750 6.1327 7.4628 7.8745 8.2905 8.6077 9.1472 9.4553 9.9645 21.7869 22.6207 23.0719 23.5124 24.0860 24.2007 24.2340 25.1232 25.3114 25.6073 26.0106 26.4605 26.8558 27.0368 27.8552 28.0427 28.2567 28.8279 29.1176 29.6793 29.9541 30.8860 31.2911 31.5623 32.0063 32.5262 33.0788 33.6403 33.7885 34.5377 35.2604 36.3768 36.8198 38.2621 38.3493 46.3027 47.5489 47.9329 48.0440 48.1219 48.3426 48.4815 48.5126 48.5784 48.6754 48.8687 48.9945 49.0398 49.1214 49.2031 49.2913 49.3793 49.4779 49.9978 50.7154 51.0576 52.7195 53.0230 53.3228 53.5987 54.3275 54.5078 55.2933 66.2485 67.0640 68.3291 68.5765 69.7463 69.9463 70.2805 73.3642 73.7100 73.9854 74.6727 74.8708 75.2224 76.8005 686.7250 689.1167 690.5287 693.7154 694.4045 694.6978 695.9172 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.875888 0.429283 0.439114 0.455396 -0.863769 0.419294 -0.881032 0.442310 0.460716 0.435218 -0.882513 0.437898 -0.895398 0.428217 0.468580 -0.881912 0.428952 0.462392 -0.891842 0.447181 0.417802 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.8759 0.5707 0.5609 0.5446 8.8638 0.5807 8.8810 0.5577 0.5393 0.5648 8.8825 0.5621 8.8954 0.5718 0.5314 8.8819 0.5710 0.5376 8.8918 0.5528 0.5822 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 -0.8759 0.4293 0.4391 0.4554 -0.8638 0.4193 -0.8810 0.4423 0.4607 0.4352 -0.8825 0.4379 -0.8954 0.4282 0.4686 -0.8819 0.4290 0.4624 -0.8918 0.4472 0.4178 1.6623 0.8221 0.8248 0.8173 1.6697 0.8044 1.6609 0.8201 0.8094 0.8230 1.6780 0.8141 1.6603 0.7987 0.8077 1.6715 0.7982 0.8102 1.6249 0.8262 0.8074 1.6623 0.8221 0.8248 0.8173 1.6697 0.8044 1.6609 0.8201 0.8094 0.8230 1.6780 0.8141 1.6603 0.7987 0.8077 1.6715 0.7982 0.8102 1.6249 0.8262 0.8074 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7548 0.7177 0.1513 0.1065 0.6708 0.8044 0.6626 0.1722 0.7202 0.7359 0.1626 0.1462 0.7500 0.2109 0.7955 0.5931 0.7949 0.6352 0.6606 0.8051 0 1 0 2 0 3 2 15 3 10 4 5 4 8 4 17 6 7 6 9 6 19 8 12 10 11 10 14 12 13 12 14 15 16 15 17 18 19 18 20 -0.007597575 -533.917318915204 -0.81309 0.18311 -0.62999 -1.05076 -0.04718 -1.09795 -1.00354 0.20396 -0.79958 1.49723 3.80565 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-.1249,1.4772,1.7879;-.5697,2.0232,1.1283;-.6012,.6321,1.762;1.3267,1.2565,.749;.4714,-2.766,.9312;.1827,-3.5721,.4999;-1.3402,-.2618,-1.4579;-1.6058,-.5399,-.5672;.9513,-2.2551,.2421;-.4654,-.6585,-1.5749;1.8531,1.2026,-.0799;1.3606,1.7943,-.6639;1.4334,-1.1747,-1.0246;2.1641,-1.4109,-1.5986;1.6493,-.2676,-.6492;-1.4738,-.9963,1.312;-2.1666,-1.3048,1.8981;-.7873,-1.707,1.2752;-.6918,2.3272,-1.022;-.9966,1.4228,-1.258;-1.1766,2.9346,-1.5813; 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 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 395.5639925037 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 3.045e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.004 sec Total time needed 0.009 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 4 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-.1249,1.4772,1.7879;-.5697,2.0232,1.1283;-.6012,.6321,1.762;1.3267,1.2565,.749;.4714,-2.766,.9312;.1827,-3.5721,.4999;-1.3402,-.2618,-1.4579;-1.6058,-.5399,-.5672;.9513,-2.2551,.2421;-.4654,-.6585,-1.5749;1.8531,1.2026,-.0799;1.3606,1.7943,-.6639;1.4334,-1.1747,-1.0246;2.1641,-1.4109,-1.5986;1.6493,-.2676,-.6492;-1.4738,-.9963,1.312;-2.1666,-1.3048,1.8981;-.7873,-1.707,1.2752;-.6918,2.3272,-1.022;-.9966,1.4228,-1.258;-1.1766,2.9346,-1.5813; -533.96932188 395.56399250 -929.53331438 -1524.28680482 594.75349044 -1064.72532415 530.75600227 2.00605423 34.999910197642 34.999910197642 69.999820395284 -35.075806188597 -3.124760762908 -38.200566951504 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 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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 -530.5368 -530.4660 -530.4093 -529.9397 -529.8833 -529.8345 -529.5844 -30.7865 -30.4700 -30.2499 -30.0123 -29.8840 -29.5621 -29.4262 -16.7237 -16.4616 -16.2387 -15.9503 -15.7403 -15.5238 -15.3948 -13.5960 -12.9259 -12.6131 -12.0272 -11.9532 -11.8078 -11.0827 -10.4094 -10.3634 -10.1609 -9.8329 -9.7802 -9.7131 -9.3397 2.5257 3.6979 3.7652 4.3344 5.5373 5.7749 6.1331 7.4620 7.8752 8.2878 8.6117 9.1473 9.4556 9.9761 21.7771 22.6214 23.0755 23.5090 24.0935 24.1978 24.2473 25.1065 25.3052 25.6130 26.0134 26.4531 26.8488 27.0303 27.8948 28.0343 28.2497 28.8298 29.1054 29.6728 29.9654 30.8898 31.3019 31.5652 31.9989 32.5372 33.0894 33.6394 33.7899 34.5465 35.2364 36.3630 36.8118 38.2622 38.3310 46.3038 47.5355 47.9365 48.0469 48.1247 48.3382 48.4806 48.5098 48.5838 48.6834 48.8681 48.9982 49.0459 49.1278 49.2085 49.2923 49.3805 49.4623 50.0011 50.7156 51.0573 52.7147 53.0322 53.3333 53.5972 54.3322 54.4967 55.2909 66.2566 67.0827 68.3369 68.5724 69.7348 69.9567 70.2762 73.3594 73.7162 74.0020 74.6597 74.8694 75.2412 76.8195 686.7242 689.1160 690.5414 693.6911 694.4031 694.7038 695.9388 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.874978 0.429196 0.439831 0.455370 -0.863525 0.419112 -0.881284 0.442038 0.460830 0.434944 -0.883380 0.437906 -0.895549 0.428148 0.468689 -0.881634 0.428849 0.462284 -0.891809 0.447253 0.417708 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.8750 0.5708 0.5602 0.5446 8.8635 0.5809 8.8813 0.5580 0.5392 0.5651 8.8834 0.5621 8.8955 0.5719 0.5313 8.8816 0.5712 0.5377 8.8918 0.5527 0.5823 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 -0.8750 0.4292 0.4398 0.4554 -0.8635 0.4191 -0.8813 0.4420 0.4608 0.4349 -0.8834 0.4379 -0.8955 0.4281 0.4687 -0.8816 0.4288 0.4623 -0.8918 0.4473 0.4177 1.6633 0.8215 0.8239 0.8173 1.6701 0.8045 1.6603 0.8206 0.8093 0.8232 1.6770 0.8146 1.6601 0.7988 0.8076 1.6719 0.7983 0.8104 1.6247 0.8260 0.8075 1.6633 0.8215 0.8239 0.8173 1.6701 0.8045 1.6603 0.8206 0.8093 0.8232 1.6770 0.8146 1.6601 0.7988 0.8076 1.6719 0.7983 0.8104 1.6247 0.8260 0.8075 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.7564 0.7176 0.1513 0.1057 0.6708 0.8045 0.6625 0.1727 0.7195 0.7363 0.1623 0.1011 0.1463 0.7487 0.2109 0.7955 0.5930 0.7950 0.6350 0.6608 0.8051 0 1 0 2 0 3 2 15 3 10 4 5 4 8 4 17 6 7 6 9 6 19 7 15 8 12 10 11 10 14 12 13 12 14 15 16 15 17 18 19 18 20 -0.007596186 -533.917324451858 -0.82307 0.18238 -0.64069 -1.05584 -0.04531 -1.10115 -1.02548 0.21318 -0.81230 1.51091 3.84043 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-.1253,1.4763,1.7888;-.5697,2.0229,1.1294;-.6014,.6311,1.7618;1.3289,1.2581,.7498;.4708,-2.7657,.9304;.1817,-3.5711,.4983;-1.3412,-.2624,-1.4585;-1.6072,-.5394,-.5675;.9519,-2.2551,.2419;-.4669,-.6602,-1.5753;1.8527,1.2033,-.0804;1.3585,1.7947,-.6635;1.434,-1.1742,-1.024;2.1647,-1.4103,-1.5981;1.6497,-.2666,-.6498;-1.4742,-.9965,1.3111;-2.166,-1.3031,1.8989;-.7866,-1.7062,1.2762;-.6907,2.3257,-1.0217;-.9969,1.4215,-1.2573;-1.1741,2.9331,-1.5823; 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 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 395.5907446803 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 3.044e-02 Time for diagonalization 0.005 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 0.023 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 4 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-.1253,1.4763,1.7888;-.5697,2.0229,1.1294;-.6014,.6311,1.7618;1.3289,1.2581,.7498;.4708,-2.7657,.9304;.1817,-3.5711,.4983;-1.3412,-.2624,-1.4585;-1.6072,-.5394,-.5675;.9519,-2.2551,.2419;-.4669,-.6602,-1.5753;1.8527,1.2033,-.0804;1.3585,1.7947,-.6635;1.434,-1.1742,-1.024;2.1647,-1.4103,-1.5981;1.6497,-.2666,-.6498;-1.4742,-.9965,1.3111;-2.166,-1.3031,1.8989;-.7866,-1.7062,1.2762;-.6907,2.3257,-1.0217;-.9969,1.4215,-1.2573;-1.1741,2.9331,-1.5823; -533.96933395 395.59074468 -929.56007863 -1524.34255081 594.78247218 -1064.72636032 530.75702637 2.00605231 34.999909462592 34.999909462592 69.999818925184 -35.075950833053 -3.124783375450 -38.200734208503 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 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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 -530.5355 -530.4633 -530.4083 -529.9398 -529.8815 -529.8378 -529.5813 -30.7861 -30.4691 -30.2498 -30.0132 -29.8825 -29.5628 -29.4238 -16.7239 -16.4597 -16.2383 -15.9506 -15.7420 -15.5218 -15.3932 -13.5963 -12.9247 -12.6147 -12.0251 -11.9536 -11.8070 -11.0811 -10.4098 -10.3610 -10.1587 -9.8342 -9.7802 -9.7139 -9.3365 2.5277 3.6992 3.7675 4.3362 5.5374 5.7738 6.1373 7.4632 7.8748 8.2866 8.6117 9.1471 9.4573 9.9793 21.7761 22.6230 23.0717 23.5091 24.0934 24.1957 24.2476 25.1069 25.3052 25.6114 26.0096 26.4541 26.8501 27.0325 27.9073 28.0317 28.2501 28.8297 29.1031 29.6737 29.9661 30.8915 31.3030 31.5658 32.0005 32.5355 33.0896 33.6405 33.7898 34.5528 35.2385 36.3591 36.8089 38.2613 38.3299 46.3011 47.5373 47.9366 48.0481 48.1254 48.3398 48.4798 48.5118 48.5854 48.6857 48.8661 48.9984 49.0465 49.1294 49.2085 49.2945 49.3805 49.4647 50.0023 50.7171 51.0558 52.7174 53.0282 53.3355 53.5961 54.3295 54.4959 55.2943 66.2487 67.0759 68.3347 68.5733 69.7399 69.9616 70.2796 73.3556 73.7159 73.9941 74.6608 74.8695 75.2457 76.8345 686.7228 689.1186 690.5394 693.6881 694.3994 694.7032 695.9373 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.875074 0.429103 0.439712 0.455342 -0.863608 0.419124 -0.881216 0.442177 0.460863 0.434947 -0.883417 0.438026 -0.895596 0.428057 0.468732 -0.881715 0.428882 0.462437 -0.891801 0.447293 0.417730 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.8751 0.5709 0.5603 0.5447 8.8636 0.5809 8.8812 0.5578 0.5391 0.5651 8.8834 0.5620 8.8956 0.5719 0.5313 8.8817 0.5711 0.5376 8.8918 0.5527 0.5823 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 -0.8751 0.4291 0.4397 0.4553 -0.8636 0.4191 -0.8812 0.4422 0.4609 0.4349 -0.8834 0.4380 -0.8956 0.4281 0.4687 -0.8817 0.4289 0.4624 -0.8918 0.4473 0.4177 1.6630 0.8216 0.8241 0.8172 1.6700 0.8045 1.6605 0.8205 0.8093 0.8232 1.6770 0.8147 1.6599 0.7988 0.8075 1.6719 0.7982 0.8103 1.6249 0.8260 0.8075 1.6630 0.8216 0.8241 0.8172 1.6700 0.8045 1.6605 0.8205 0.8093 0.8232 1.6770 0.8147 1.6599 0.7988 0.8075 1.6719 0.7982 0.8103 1.6249 0.8260 0.8075 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.7566 0.7176 0.1508 0.1059 0.6713 0.8045 0.6624 0.1727 0.7194 0.7364 0.1624 0.1010 0.1463 0.7482 0.2108 0.7956 0.5930 0.7950 0.6349 0.6606 0.8051 0 1 0 2 0 3 2 15 3 10 4 5 4 8 4 17 6 7 6 9 6 19 7 15 8 12 10 11 10 14 12 13 12 14 15 16 15 17 18 19 18 20 -0.007596320 -533.917327116209 -0.82053 0.18144 -0.63909 -1.05179 -0.04604 -1.09784 -1.02281 0.21194 -0.81087 1.50705 3.83061 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-.1253,1.4763,1.7888;-.5697,2.0229,1.1294;-.6014,.6311,1.7618;1.3289,1.2581,.7498;.4708,-2.7657,.9304;.1817,-3.5711,.4983;-1.3412,-.2624,-1.4585;-1.6072,-.5394,-.5675;.9519,-2.2551,.2419;-.4669,-.6602,-1.5753;1.8527,1.2033,-.0804;1.3585,1.7947,-.6635;1.434,-1.1742,-1.024;2.1647,-1.4103,-1.5981;1.6497,-.2666,-.6498;-1.4742,-.9965,1.3111;-2.166,-1.3031,1.8989;-.7866,-1.7062,1.2762;-.6907,2.3257,-1.0217;-.9969,1.4215,-1.2573;-1.1741,2.9331,-1.5823; 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 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 395.5907446803 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 3.044e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.004 sec Total time needed 0.010 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 4 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-.1253,1.4763,1.7888;-.5697,2.0229,1.1294;-.6014,.6311,1.7618;1.3289,1.2581,.7498;.4708,-2.7657,.9304;.1817,-3.5711,.4983;-1.3412,-.2624,-1.4585;-1.6072,-.5394,-.5675;.9519,-2.2551,.2419;-.4669,-.6602,-1.5753;1.8527,1.2033,-.0804;1.3585,1.7947,-.6635;1.434,-1.1742,-1.024;2.1647,-1.4103,-1.5981;1.6497,-.2666,-.6498;-1.4742,-.9965,1.3111;-2.166,-1.3031,1.8989;-.7866,-1.7062,1.2762;-.6907,2.3257,-1.0217;-.9969,1.4215,-1.2573;-1.1741,2.9331,-1.5823; -533.96934021 395.59074468 -929.56008489 -1524.34288537 594.78280048 -1064.72675577 530.75741556 2.00605159 34.999909462941 34.999909462941 69.999818925881 -35.075962203354 -3.124783780903 -38.200745984256 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.5371 -530.4627 -530.4095 -529.9397 -529.8823 -529.8392 -529.5802 -30.7863 -30.4692 -30.2501 -30.0133 -29.8825 -29.5630 -29.4236 -16.7242 -16.4597 -16.2385 -15.9509 -15.7419 -15.5217 -15.3931 -13.5963 -12.9249 -12.6149 -12.0252 -11.9539 -11.8069 -11.0812 -10.4102 -10.3608 -10.1591 -9.8344 -9.7803 -9.7140 -9.3363 2.5277 3.6991 3.7674 4.3361 5.5374 5.7739 6.1373 7.4632 7.8749 8.2866 8.6117 9.1471 9.4572 9.9794 21.7761 22.6230 23.0716 23.5091 24.0933 24.1957 24.2476 25.1068 25.3051 25.6112 26.0096 26.4541 26.8500 27.0326 27.9072 28.0315 28.2500 28.8298 29.1031 29.6736 29.9661 30.8913 31.3029 31.5657 32.0003 32.5354 33.0894 33.6404 33.7897 34.5527 35.2384 36.3591 36.8090 38.2612 38.3300 46.3010 47.5372 47.9364 48.0481 48.1252 48.3396 48.4796 48.5118 48.5854 48.6856 48.8661 48.9983 49.0463 49.1292 49.2084 49.2945 49.3805 49.4648 50.0023 50.7172 51.0557 52.7171 53.0281 53.3354 53.5959 54.3294 54.4958 55.2942 66.2487 67.0760 68.3345 68.5734 69.7397 69.9616 70.2794 73.3555 73.7160 73.9940 74.6608 74.8692 75.2454 76.8346 686.7223 689.1185 690.5386 693.6884 694.3988 694.7024 695.9372 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.875057 0.429097 0.439707 0.455345 -0.863624 0.419131 -0.881216 0.442180 0.460869 0.434947 -0.883430 0.438032 -0.895586 0.428052 0.468732 -0.881738 0.428891 0.462448 -0.891818 0.447299 0.417738 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.8751 0.5709 0.5603 0.5447 8.8636 0.5809 8.8812 0.5578 0.5391 0.5651 8.8834 0.5620 8.8956 0.5719 0.5313 8.8817 0.5711 0.5376 8.8918 0.5527 0.5823 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 -0.8751 0.4291 0.4397 0.4553 -0.8636 0.4191 -0.8812 0.4422 0.4609 0.4349 -0.8834 0.4380 -0.8956 0.4281 0.4687 -0.8817 0.4289 0.4624 -0.8918 0.4473 0.4177 1.6630 0.8216 0.8241 0.8172 1.6700 0.8045 1.6605 0.8205 0.8093 0.8232 1.6770 0.8147 1.6599 0.7988 0.8075 1.6719 0.7982 0.8102 1.6248 0.8260 0.8075 1.6630 0.8216 0.8241 0.8172 1.6700 0.8045 1.6605 0.8205 0.8093 0.8232 1.6770 0.8147 1.6599 0.7988 0.8075 1.6719 0.7982 0.8102 1.6248 0.8260 0.8075 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7566 0.7176 0.1508 0.1059 0.6713 0.8045 0.6624 0.1727 0.7194 0.7364 0.1624 0.1010 0.1463 0.7482 0.2108 0.7956 0.5930 0.7950 0.6349 0.6606 0.8051 0 1 0 2 0 3 2 15 3 10 4 5 4 8 4 17 6 7 6 9 6 19 7 15 8 12 10 11 10 14 12 13 12 14 15 16 15 17 18 19 18 20 -0.007596320 -533.917333380139 -0.82053 0.18140 -0.63912 -1.05179 -0.04607 -1.09787 -1.02281 0.21191 -0.81091 1.50710 3.83075