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:1.0882,.303,1.9343;.2453,.7409,1.7521;.85,-.6378,2.0309;1.8832,.0591,.4687;-.6814,2.4219,-1.3664;-1.1012,2.1251,-.5373;-1.5209,-1.231,-.3703;-.9094,-.8851,-1.1053;.1089,2.9012,-1.09;-2.2554,-1.6762,-.7974;2.2303,-.2532,-.4039;3.112,.1067,-.5043;.0792,-.1842,-2.0611;-.1764,.7579,-2.019;.9454,-.2255,-1.6031;.396,-2.3649,1.3795;1.1366,-2.4546,.7738;-.3533,-2.1304,.8063;-1.5742,1.1046,.9398;-1.7007,.221,.5226;-2.3341,1.2653,1.5023; 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 397.2037221607 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.936e-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 0.020 sec Total time needed 0.026 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 111.99579999999999 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:1.0882,.303,1.9343;.2453,.7409,1.7521;.85,-.6378,2.0309;1.8832,.0591,.4687;-.6814,2.4219,-1.3664;-1.1012,2.1251,-.5373;-1.5209,-1.231,-.3703;-.9094,-.8851,-1.1053;.1089,2.9012,-1.09;-2.2554,-1.6762,-.7974;2.2303,-.2532,-.4039;3.112,.1067,-.5043;.0792,-.1842,-2.0611;-.1764,.7579,-2.019;.9454,-.2255,-1.6031;.396,-2.3649,1.3795;1.1366,-2.4546,.7738;-.3533,-2.1304,.8063;-1.5742,1.1046,.9398;-1.7007,.221,.5226;-2.3341,1.2653,1.5023; -533.96743410 397.20372216 -931.17115626 -1527.38543277 596.21427651 -1064.71120182 530.74376772 2.00607387 34.999932526593 34.999932526593 69.999865053186 -35.074302509986 -3.125298650917 -38.199601160903 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 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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 -530.8193 -530.5988 -530.2209 -530.0190 -529.8813 -529.8458 -529.7916 -30.9360 -30.4675 -30.2256 -30.1837 -29.9149 -29.5978 -29.4821 -17.0423 -16.4038 -16.1883 -16.0844 -15.7756 -15.6875 -15.5557 -13.5357 -12.9376 -12.6638 -12.1041 -11.9966 -11.9135 -11.2587 -10.6040 -10.4160 -10.0148 -9.9428 -9.8493 -9.6521 -9.4971 2.3904 3.6157 3.7930 4.2020 4.9163 5.9201 6.4059 7.4330 7.6298 8.3071 8.7357 8.8878 9.6217 9.9283 21.8505 22.6063 23.1008 23.4474 23.7417 24.0050 24.2592 24.7579 25.2046 25.5677 26.4002 26.4776 26.6779 26.8563 27.2434 27.5284 28.3181 28.8227 29.0569 29.4807 30.4912 30.7703 30.9677 31.4982 31.7729 32.3030 33.0285 33.2555 33.6030 34.1053 34.9293 36.6002 37.4534 37.5493 38.6616 46.4108 47.5356 47.8858 48.0084 48.0465 48.2702 48.3450 48.4760 48.6651 48.7081 48.8031 48.8484 48.9406 48.9956 49.0841 49.2482 49.3489 49.6366 49.7060 50.1790 51.1642 51.8974 52.7238 53.3564 53.8358 54.0130 54.8690 55.3017 66.7128 67.2372 68.1452 69.2865 69.5381 70.1779 70.3831 72.9608 73.4308 73.8246 74.1353 74.5038 75.6807 77.0943 686.6727 688.9185 690.9680 692.6103 693.8461 695.2889 696.7472 -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 -0.883234 0.434256 0.442381 0.448474 -0.853549 0.445808 -0.894839 0.468721 0.416245 0.431771 -0.891178 0.421091 -0.905620 0.445361 0.455793 -0.860308 0.420654 0.442643 -0.877625 0.461446 0.431709 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 8.8832 0.5657 0.5576 0.5515 8.8535 0.5542 8.8948 0.5313 0.5838 0.5682 8.8912 0.5789 8.9056 0.5546 0.5442 8.8603 0.5793 0.5574 8.8776 0.5386 0.5683 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 -0.8832 0.4343 0.4424 0.4485 -0.8535 0.4458 -0.8948 0.4687 0.4162 0.4318 -0.8912 0.4211 -0.9056 0.4454 0.4558 -0.8603 0.4207 0.4426 -0.8776 0.4614 0.4317 1.6646 0.8244 0.8241 0.8272 1.6681 0.8186 1.6679 0.8046 0.8071 0.7962 1.6286 0.8046 1.6554 0.8237 0.8154 1.6647 0.8113 0.8210 1.6746 0.8092 0.7963 1.6646 0.8244 0.8241 0.8272 1.6681 0.8186 1.6679 0.8046 0.8071 0.7962 1.6286 0.8046 1.6554 0.8237 0.8154 1.6647 0.8113 0.8210 1.6746 0.8092 0.7963 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7367 0.7020 0.1825 0.1243 0.6404 0.7031 0.8076 0.1295 0.1141 0.5698 0.7919 0.1065 0.1568 0.2324 0.8020 0.1377 0.6938 0.6762 0.7950 0.7132 0.6458 0.7932 0 1 0 2 0 3 2 15 3 10 4 5 4 8 4 13 5 18 6 7 6 9 6 17 6 19 7 12 10 11 10 14 12 13 12 14 15 16 15 17 18 19 18 20 -0.007662315 -533.915836265534 -0.48590 -0.09564 -0.58154 0.47889 -0.01215 0.46674 0.08003 -0.01858 0.06145 0.74821 1.90179 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:1.085,.3006,1.9328;.2415,.7403,1.7566;.8443,-.6392,2.0336;1.8813,.0592,.4626;-.6859,2.4205,-1.3634;-1.0952,2.1278,-.5304;-1.5167,-1.2311,-.3697;-.9085,-.8835,-1.1057;.098,2.9059,-1.0977;-2.2525,-1.6747,-.7959;2.23,-.2581,-.4065;3.1114,.1018,-.506;.0794,-.1797,-2.0631;-.1689,.7639,-2.0226;.9463,-.2267,-1.6079;.3971,-2.3624,1.3841;1.1396,-2.4593,.7819;-.3504,-2.136,.8061;-1.5706,1.1035,.9442;-1.7028,.2243,.5192;-2.3343,1.2668,1.5; 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 397.3200082971 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.942e-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 0.009 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:1.085,.3006,1.9328;.2415,.7403,1.7566;.8443,-.6392,2.0336;1.8813,.0592,.4626;-.6859,2.4205,-1.3634;-1.0952,2.1278,-.5304;-1.5167,-1.2311,-.3697;-.9085,-.8835,-1.1057;.098,2.9059,-1.0977;-2.2525,-1.6747,-.7959;2.23,-.2581,-.4065;3.1114,.1018,-.506;.0794,-.1797,-2.0631;-.1689,.7639,-2.0226;.9463,-.2267,-1.6079;.3971,-2.3624,1.3841;1.1396,-2.4593,.7819;-.3504,-2.136,.8061;-1.5706,1.1035,.9442;-1.7028,.2243,.5192;-2.3343,1.2668,1.5; -533.96753520 397.32000830 -931.28754350 -1527.63219017 596.34464667 -1064.73118753 530.76365232 2.00603636 34.999930809831 34.999930809831 69.999861619661 -35.077015803514 -3.125521500810 -38.202537304324 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 -530.8130 -530.5926 -530.2043 -530.0117 -529.8734 -529.8093 -529.7785 -30.9348 -30.4648 -30.2357 -30.1976 -29.9142 -29.5787 -29.4767 -17.0319 -16.4015 -16.1756 -16.1123 -15.7702 -15.6808 -15.5346 -13.5275 -12.9336 -12.6603 -12.0948 -11.9984 -11.9102 -11.2477 -10.5933 -10.4154 -10.0228 -9.9384 -9.8352 -9.6412 -9.4727 2.4102 3.6281 3.8148 4.2233 4.9227 5.9489 6.4245 7.4473 7.6420 8.3409 8.7346 8.8998 9.6295 9.9330 21.8402 22.6052 23.1290 23.4568 23.7651 24.0092 24.2744 24.7811 25.2224 25.5879 26.4143 26.5054 26.6912 26.8527 27.2670 27.5522 28.3592 28.8536 29.0942 29.5102 30.5129 30.7748 30.9949 31.5056 31.7517 32.3173 33.0418 33.2625 33.6009 34.1063 34.9512 36.5904 37.4139 37.5429 38.6557 46.4187 47.5453 47.8899 48.0018 48.0582 48.2786 48.3527 48.4576 48.6674 48.7044 48.7993 48.8511 48.9414 49.0062 49.0968 49.2456 49.3524 49.6429 49.7224 50.1906 51.1932 51.9212 52.7271 53.3742 53.8434 54.0180 54.8932 55.2685 66.7194 67.3773 68.1943 69.2921 69.5543 70.2005 70.3961 73.0253 73.4256 73.8784 74.1565 74.5121 75.6766 77.0807 686.6872 688.9384 690.9621 692.6277 693.8400 695.2823 696.7358 -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 -0.884286 0.434440 0.442634 0.448543 -0.854205 0.445704 -0.894352 0.468892 0.416656 0.431415 -0.890749 0.420867 -0.905850 0.445520 0.455765 -0.860263 0.420777 0.442833 -0.877197 0.461327 0.431527 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 8.8843 0.5656 0.5574 0.5515 8.8542 0.5543 8.8944 0.5311 0.5833 0.5686 8.8907 0.5791 8.9058 0.5545 0.5442 8.8603 0.5792 0.5572 8.8772 0.5387 0.5685 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 -0.8843 0.4344 0.4426 0.4485 -0.8542 0.4457 -0.8944 0.4689 0.4167 0.4314 -0.8907 0.4209 -0.9058 0.4455 0.4558 -0.8603 0.4208 0.4428 -0.8772 0.4613 0.4315 1.6634 0.8242 0.8238 0.8273 1.6673 0.8189 1.6684 0.8046 0.8066 0.7965 1.6290 0.8048 1.6549 0.8235 0.8154 1.6648 0.8112 0.8207 1.6751 0.8093 0.7964 1.6634 0.8242 0.8238 0.8273 1.6673 0.8189 1.6684 0.8046 0.8066 0.7965 1.6290 0.8048 1.6549 0.8235 0.8154 1.6648 0.8112 0.8207 1.6751 0.8093 0.7964 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.7364 0.7018 0.1817 0.1242 0.6413 0.7035 0.8073 0.1290 0.1142 0.5706 0.7922 0.1062 0.1568 0.2315 0.8022 0.1375 0.6942 0.6765 0.7950 0.7134 0.6461 0.7934 0 1 0 2 0 3 2 15 3 10 4 5 4 8 4 13 5 18 6 7 6 9 6 17 6 19 7 12 10 11 10 14 12 13 12 14 15 16 15 17 18 19 18 20 -0.007659152 -533.915913532588 -0.48817 -0.09453 -0.58271 0.48599 -0.01493 0.47107 0.06409 -0.01642 0.04767 0.75081 1.90842 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:1.0809,.3001,1.933;.2362,.7379,1.7574;.8427,-.6412,2.0272;1.8811,.0514,.4607;-.6891,2.4228,-1.3636;-1.0915,2.1275,-.5297;-1.5126,-1.2305,-.3713;-.9053,-.8822,-1.1068;.0876,2.9169,-1.1029;-2.2497,-1.6711,-.7982;2.2291,-.2631,-.4089;3.111,.096,-.5058;.0803,-.1754,-2.068;-.1703,.7668,-2.0243;.9466,-.223,-1.6122;.3965,-2.3671,1.391;1.1427,-2.462,.7931;-.3471,-2.1359,.8102;-1.5697,1.1058,.9458;-1.6946,.222,.5283;-2.3366,1.2681,1.4971; 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 397.1711259564 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.946e-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 0.006 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:1.0809,.3001,1.933;.2362,.7379,1.7574;.8427,-.6412,2.0272;1.8811,.0514,.4607;-.6891,2.4228,-1.3636;-1.0915,2.1275,-.5297;-1.5126,-1.2305,-.3713;-.9053,-.8822,-1.1068;.0876,2.9169,-1.1029;-2.2497,-1.6711,-.7982;2.2291,-.2631,-.4089;3.111,.096,-.5058;.0803,-.1754,-2.068;-.1703,.7668,-2.0243;.9466,-.223,-1.6122;.3965,-2.3671,1.391;1.1427,-2.462,.7931;-.3471,-2.1359,.8102;-1.5697,1.1058,.9458;-1.6946,.222,.5283;-2.3366,1.2681,1.4971; -533.96752035 397.17112596 -931.13864630 -1527.31552270 596.17687640 -1064.74110903 530.77358868 2.00601750 34.999929089787 34.999929089787 69.999858179574 -35.078303487544 -3.125523937903 -38.203827425447 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 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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 -530.8223 -530.5950 -530.1941 -530.0243 -529.8927 -529.8067 -529.7750 -30.9432 -30.4727 -30.2540 -30.2078 -29.9322 -29.5845 -29.4835 -17.0354 -16.4083 -16.1861 -16.1363 -15.7816 -15.6933 -15.5294 -13.5334 -12.9328 -12.6686 -12.0982 -12.0046 -11.9180 -11.2588 -10.6049 -10.4175 -10.0255 -9.9442 -9.8423 -9.6428 -9.4869 2.4080 3.6210 3.8237 4.2282 4.9127 5.9531 6.4305 7.4461 7.6432 8.3611 8.7287 8.8971 9.6288 9.9220 21.8526 22.6064 23.1458 23.4482 23.7759 24.0172 24.2846 24.7965 25.2355 25.6058 26.4180 26.5213 26.7035 26.8363 27.2731 27.5546 28.3658 28.8434 29.0686 29.5119 30.5160 30.7746 30.9889 31.5241 31.7434 32.3057 33.0328 33.2697 33.5959 34.1019 34.9410 36.5751 37.4324 37.5593 38.6890 46.4054 47.5414 47.8810 47.9921 48.0458 48.2752 48.3425 48.4511 48.6612 48.7003 48.7971 48.8365 48.9316 48.9995 49.0887 49.2357 49.3510 49.6433 49.7208 50.1939 51.1877 51.9158 52.7470 53.3731 53.8342 54.0302 54.9162 55.3045 66.7724 67.4766 68.2025 69.2854 69.5507 70.2103 70.3958 73.0406 73.4598 73.9214 74.1437 74.5114 75.6648 77.0643 686.6872 688.9423 690.9813 692.6518 693.8285 695.2959 696.7278 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 -0.884651 0.434413 0.441825 0.448092 -0.854779 0.445821 -0.894440 0.468656 0.417003 0.431623 -0.890468 0.421129 -0.905679 0.445611 0.455673 -0.859568 0.420913 0.442779 -0.876942 0.461222 0.431766 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 8.8847 0.5656 0.5582 0.5519 8.8548 0.5542 8.8944 0.5313 0.5830 0.5684 8.8905 0.5789 8.9057 0.5544 0.5443 8.8596 0.5791 0.5572 8.8769 0.5388 0.5682 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 -0.8847 0.4344 0.4418 0.4481 -0.8548 0.4458 -0.8944 0.4687 0.4170 0.4316 -0.8905 0.4211 -0.9057 0.4456 0.4557 -0.8596 0.4209 0.4428 -0.8769 0.4612 0.4318 1.6626 0.8244 0.8247 0.8279 1.6666 0.8188 1.6681 0.8050 0.8062 0.7963 1.6293 0.8046 1.6551 0.8234 0.8153 1.6659 0.8110 0.8207 1.6757 0.8093 0.7962 1.6626 0.8244 0.8247 0.8279 1.6666 0.8188 1.6681 0.8050 0.8062 0.7963 1.6293 0.8046 1.6551 0.8234 0.8153 1.6659 0.8110 0.8207 1.6757 0.8093 0.7962 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.7361 0.7015 0.1813 0.1254 0.6423 0.7036 0.8070 0.1286 0.1141 0.5714 0.7921 0.1058 0.1563 0.2313 0.8022 0.1371 0.6944 0.6770 0.7949 0.7136 0.6466 0.7932 0 1 0 2 0 3 2 15 3 10 4 5 4 8 4 13 5 18 6 7 6 9 6 17 6 19 7 12 10 11 10 14 12 13 12 14 15 16 15 17 18 19 18 20 -0.007654722 -533.915935298029 -0.48096 -0.09592 -0.57689 0.48777 -0.01510 0.47267 0.06528 -0.01863 0.04665 0.74726 1.89938 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:1.079,.2975,1.9329;.2347,.7371,1.7593;.8386,-.6433,2.0286;1.8776,.0492,.4552;-.6931,2.4244,-1.364;-1.0907,2.1266,-.5287;-1.5074,-1.2301,-.3718;-.9032,-.8798,-1.108;.0777,2.9309,-1.1075;-2.2459,-1.6691,-.7981;2.2295,-.2713,-.4102;3.111,.0895,-.5055;.0819,-.172,-2.0727;-.1713,.7693,-2.026;.9479,-.2197,-1.6167;.3969,-2.3687,1.3972;1.1452,-2.4675,.8027;-.3441,-2.1387,.8129;-1.5662,1.1057,.9503;-1.6923,.2248,.527;-2.3376,1.2687,1.4954; 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 397.0336326777 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.952e-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:1.079,.2975,1.9329;.2347,.7371,1.7593;.8386,-.6433,2.0286;1.8776,.0492,.4552;-.6931,2.4244,-1.364;-1.0907,2.1266,-.5287;-1.5074,-1.2301,-.3718;-.9032,-.8798,-1.108;.0777,2.9309,-1.1075;-2.2459,-1.6691,-.7981;2.2295,-.2713,-.4102;3.111,.0895,-.5055;.0819,-.172,-2.0727;-.1713,.7693,-2.026;.9479,-.2197,-1.6167;.3969,-2.3687,1.3972;1.1452,-2.4675,.8027;-.3441,-2.1387,.8129;-1.5662,1.1057,.9503;-1.6923,.2248,.527;-2.3376,1.2687,1.4954; -533.96753348 397.03363268 -931.00116616 -1527.04596454 596.04479838 -1064.73947771 530.77194423 2.00602064 34.999925123590 34.999925123590 69.999850247180 -35.078049223511 -3.125433606333 -38.203482829844 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 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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 -530.8300 -530.5999 -530.1999 -530.0227 -529.8908 -529.7837 -529.7710 -30.9474 -30.4767 -30.2537 -30.1993 -29.9302 -29.5737 -29.4804 -17.0358 -16.4097 -16.1773 -16.1430 -15.7790 -15.6892 -15.5171 -13.5305 -12.9278 -12.6666 -12.0905 -12.0042 -11.9176 -11.2586 -10.6051 -10.4234 -10.0279 -9.9421 -9.8326 -9.6422 -9.4747 2.4083 3.6202 3.8239 4.2190 4.9141 5.9694 6.4230 7.4419 7.6376 8.3753 8.7214 8.8975 9.6232 9.9112 21.8516 22.6192 23.1638 23.4491 23.7862 24.0241 24.2929 24.8133 25.2408 25.6102 26.4238 26.5333 26.6952 26.8295 27.2667 27.5663 28.3779 28.8535 29.0783 29.5245 30.5151 30.7628 31.0014 31.5232 31.7152 32.3044 33.0218 33.2653 33.6037 34.0977 34.9381 36.5464 37.4140 37.5645 38.6748 46.3948 47.5465 47.8762 47.9802 48.0494 48.2754 48.3410 48.4566 48.6564 48.7028 48.7985 48.8372 48.9306 49.0071 49.0942 49.2272 49.3513 49.6502 49.7318 50.2013 51.2015 51.9177 52.7765 53.3796 53.8334 54.0313 54.9384 55.2946 66.7810 67.4787 68.2307 69.2666 69.5289 70.2050 70.3877 73.0462 73.4473 73.8917 74.1640 74.4944 75.6141 77.0316 686.6731 688.9514 690.9734 692.6478 693.8222 695.2973 696.7198 -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 -0.885141 0.434541 0.441742 0.447778 -0.855018 0.445557 -0.894161 0.468407 0.417200 0.431527 -0.889871 0.421041 -0.905356 0.445504 0.455459 -0.859383 0.421142 0.442821 -0.876607 0.460981 0.431835 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 8.8851 0.5655 0.5583 0.5522 8.8550 0.5544 8.8942 0.5316 0.5828 0.5685 8.8899 0.5790 8.9054 0.5545 0.5445 8.8594 0.5789 0.5572 8.8766 0.5390 0.5682 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 -0.8851 0.4345 0.4417 0.4478 -0.8550 0.4456 -0.8942 0.4684 0.4172 0.4315 -0.8899 0.4210 -0.9054 0.4455 0.4555 -0.8594 0.4211 0.4428 -0.8766 0.4610 0.4318 1.6620 0.8242 0.8248 0.8283 1.6660 0.8191 1.6683 0.8055 0.8061 0.7963 1.6300 0.8046 1.6554 0.8234 0.8155 1.6663 0.8108 0.8206 1.6763 0.8096 0.7961 1.6620 0.8242 0.8248 0.8283 1.6660 0.8191 1.6683 0.8055 0.8061 0.7963 1.6300 0.8046 1.6554 0.8234 0.8155 1.6663 0.8108 0.8206 1.6763 0.8096 0.7961 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.7359 0.7014 0.1809 0.1256 0.6431 0.7037 0.8069 0.1282 0.1142 0.5721 0.7922 0.1053 0.1563 0.2311 0.8023 0.1370 0.6947 0.6772 0.7948 0.7140 0.6469 0.7932 0 1 0 2 0 3 2 15 3 10 4 5 4 8 4 13 5 18 6 7 6 9 6 17 6 19 7 12 10 11 10 14 12 13 12 14 15 16 15 17 18 19 18 20 -0.007648373 -533.915953816327 -0.49387 -0.09365 -0.58752 0.50545 -0.01943 0.48602 0.05582 -0.01741 0.03841 0.76346 1.94057 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:1.0761,.2942,1.9318;.2317,.7352,1.7621;.8346,-.646,2.0329;1.8765,.0388,.451;-.7035,2.427,-1.3647;-1.0917,2.1298,-.5242;-1.4997,-1.2279,-.373;-.8963,-.8788,-1.1093;.0573,2.958,-1.1192;-2.2388,-1.6656,-.7996;2.2286,-.2835,-.4129;3.1107,.0767,-.5062;.0835,-.1644,-2.081;-.1669,.7775,-2.0305;.9499,-.2178,-1.6266;.3963,-2.3706,1.4082;1.1488,-2.478,.8202;-.3398,-2.1442,.8162;-1.5627,1.1063,.9548;-1.6878,.2271,.5288;-2.3387,1.27,1.4934; 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 396.7766184575 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.967e-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 0.011 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:1.0761,.2942,1.9318;.2317,.7352,1.7621;.8346,-.646,2.0329;1.8765,.0388,.451;-.7035,2.427,-1.3647;-1.0917,2.1298,-.5242;-1.4997,-1.2279,-.373;-.8963,-.8788,-1.1093;.0573,2.958,-1.1192;-2.2388,-1.6656,-.7996;2.2286,-.2835,-.4129;3.1107,.0767,-.5062;.0835,-.1644,-2.081;-.1669,.7775,-2.0305;.9499,-.2178,-1.6266;.3963,-2.3706,1.4082;1.1488,-2.478,.8202;-.3398,-2.1442,.8162;-1.5627,1.1063,.9548;-1.6878,.2271,.5288;-2.3387,1.27,1.4934; -533.96752479 396.77661846 -930.74414325 -1526.56047542 595.81633217 -1064.73314451 530.76561971 2.00603262 34.999917373320 34.999917373320 69.999834746640 -35.077187340425 -3.125248333342 -38.202435673767 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 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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 -530.8280 -530.5958 -530.2004 -530.0129 -529.8943 -529.7576 -529.7564 -30.9426 -30.4716 -30.2288 -30.1824 -29.9268 -29.5569 -29.4656 -17.0255 -16.4029 -16.1575 -16.1311 -15.7726 -15.6816 -15.4986 -13.5179 -12.9137 -12.6572 -12.0808 -11.9884 -11.9117 -11.2471 -10.5987 -10.4224 -10.0189 -9.9321 -9.8243 -9.6269 -9.4587 2.4172 3.6197 3.8298 4.2051 4.9081 5.9878 6.4200 7.4418 7.6262 8.3941 8.7160 8.9066 9.6260 9.8977 21.8480 22.6287 23.1935 23.4588 23.8100 24.0371 24.3158 24.8422 25.2484 25.6124 26.4279 26.5537 26.6847 26.8153 27.2542 27.5774 28.3945 28.8730 29.0884 29.5464 30.5117 30.7529 31.0197 31.5247 31.6865 32.3064 33.0179 33.2470 33.5952 34.0837 34.9441 36.5058 37.3805 37.5519 38.6807 46.3818 47.5445 47.8789 47.9777 48.0531 48.2830 48.3455 48.4851 48.6609 48.7148 48.8147 48.8367 48.9395 49.0190 49.1035 49.2312 49.3674 49.6552 49.7436 50.2237 51.2258 51.9372 52.8136 53.3984 53.8359 54.0401 54.9645 55.2766 66.7749 67.4642 68.2582 69.2541 69.5035 70.1815 70.3911 73.0048 73.4359 73.8601 74.1629 74.4834 75.5957 76.9691 686.6618 688.9613 690.9497 692.6388 693.8031 695.2968 696.6961 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 -0.886032 0.434850 0.441698 0.447686 -0.855441 0.445585 -0.893714 0.468248 0.417110 0.431353 -0.889425 0.420729 -0.905227 0.445614 0.455279 -0.859003 0.421294 0.442740 -0.876071 0.461024 0.431701 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 8.8860 0.5652 0.5583 0.5523 8.8554 0.5544 8.8937 0.5318 0.5829 0.5686 8.8894 0.5793 8.9052 0.5544 0.5447 8.8590 0.5787 0.5573 8.8761 0.5390 0.5683 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 -0.8860 0.4348 0.4417 0.4477 -0.8554 0.4456 -0.8937 0.4682 0.4171 0.4314 -0.8894 0.4207 -0.9052 0.4456 0.4553 -0.8590 0.4213 0.4427 -0.8761 0.4610 0.4317 1.6609 0.8240 0.8247 0.8285 1.6649 0.8190 1.6685 0.8059 0.8063 0.7964 1.6302 0.8048 1.6555 0.8233 0.8155 1.6667 0.8106 0.8205 1.6770 0.8095 0.7962 1.6609 0.8240 0.8247 0.8285 1.6649 0.8190 1.6685 0.8059 0.8063 0.7964 1.6302 0.8048 1.6555 0.8233 0.8155 1.6667 0.8106 0.8205 1.6770 0.8095 0.7962 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.7355 0.7014 0.1800 0.1256 0.6442 0.7033 0.8070 0.1276 0.1143 0.5734 0.7924 0.1047 0.1560 0.2304 0.8027 0.1363 0.6951 0.6780 0.7949 0.7145 0.6472 0.7933 0 1 0 2 0 3 2 15 3 10 4 5 4 8 4 13 5 18 6 7 6 9 6 17 6 19 7 12 10 11 10 14 12 13 12 14 15 16 15 17 18 19 18 20 -0.007632804 -533.915964010494 -0.48913 -0.09715 -0.58628 0.51629 -0.02317 0.49312 0.05223 -0.01666 0.03557 0.76691 1.94934 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:1.0775,.2937,1.9324;.2338,.7353,1.7613;.8357,-.6463,2.0331;1.8755,.0367,.451;-.7072,2.4295,-1.3657;-1.0941,2.1308,-.525;-1.4973,-1.228,-.3737;-.898,-.875,-1.1115;.0526,2.961,-1.1207;-2.237,-1.666,-.799;2.2288,-.2876,-.4119;3.1105,.0735,-.5054;.0845,-.1622,-2.0822;-.1654,.7798,-2.0308;.9504,-.2169,-1.6272;.3956,-2.3734,1.4105;1.1487,-2.4798,.8233;-.3391,-2.1436,.8184;-1.5631,1.1068,.9531;-1.6861,.2265,.5288;-2.338,1.269,1.4935; 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 396.6631404332 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.967e-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:1.0775,.2937,1.9324;.2338,.7353,1.7613;.8357,-.6463,2.0331;1.8755,.0367,.451;-.7072,2.4295,-1.3657;-1.0941,2.1308,-.525;-1.4973,-1.228,-.3737;-.898,-.875,-1.1115;.0526,2.961,-1.1207;-2.237,-1.666,-.799;2.2288,-.2876,-.4119;3.1105,.0735,-.5054;.0845,-.1622,-2.0822;-.1654,.7798,-2.0308;.9504,-.2169,-1.6272;.3956,-2.3734,1.4105;1.1487,-2.4798,.8233;-.3391,-2.1436,.8184;-1.5631,1.1068,.9531;-1.6861,.2265,.5288;-2.338,1.269,1.4935; -533.96748457 396.66314043 -930.63062500 -1526.32551422 595.69488922 -1064.73393530 530.76645073 2.00603096 34.999914269996 34.999914269996 69.999828539992 -35.077252934715 -3.125206356349 -38.202459291064 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 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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 -530.8304 -530.5992 -530.1973 -530.0157 -529.8935 -529.7673 -529.7609 -30.9458 -30.4742 -30.2317 -30.1866 -29.9280 -29.5633 -29.4702 -17.0303 -16.4033 -16.1590 -16.1346 -15.7746 -15.6845 -15.5059 -13.5195 -12.9142 -12.6604 -12.0807 -11.9902 -11.9145 -11.2530 -10.6027 -10.4239 -10.0204 -9.9347 -9.8263 -9.6308 -9.4657 2.4143 3.6185 3.8309 4.2053 4.9089 5.9791 6.4147 7.4389 7.6273 8.3888 8.7131 8.8987 9.6190 9.8905 21.8491 22.6316 23.1977 23.4596 23.8123 24.0355 24.3196 24.8427 25.2479 25.6122 26.4261 26.5555 26.6851 26.8155 27.2524 27.5727 28.3851 28.8672 29.0788 29.5356 30.5137 30.7456 31.0150 31.5236 31.6859 32.3018 33.0118 33.2413 33.5949 34.0825 34.9344 36.4952 37.3867 37.5545 38.6776 46.3790 47.5429 47.8748 47.9755 48.0533 48.2809 48.3433 48.4823 48.6594 48.7107 48.8133 48.8375 48.9341 49.0180 49.0990 49.2264 49.3619 49.6557 49.7391 50.2189 51.2154 51.9242 52.8039 53.3974 53.8313 54.0390 54.9702 55.2883 66.7815 67.4836 68.2420 69.2523 69.4959 70.1767 70.3911 73.0104 73.4352 73.8670 74.1644 74.4734 75.5711 76.9656 686.6583 688.9522 690.9569 692.6435 693.7950 695.2938 696.6923 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 -0.885652 0.434732 0.441575 0.447518 -0.855436 0.445559 -0.893695 0.468254 0.417076 0.431384 -0.889303 0.420739 -0.904994 0.445424 0.455198 -0.859014 0.421349 0.442713 -0.876163 0.460952 0.431786 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 8.8857 0.5653 0.5584 0.5525 8.8554 0.5544 8.8937 0.5317 0.5829 0.5686 8.8893 0.5793 8.9050 0.5546 0.5448 8.8590 0.5787 0.5573 8.8762 0.5390 0.5682 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 -0.8857 0.4347 0.4416 0.4475 -0.8554 0.4456 -0.8937 0.4683 0.4171 0.4314 -0.8893 0.4207 -0.9050 0.4454 0.4552 -0.8590 0.4213 0.4427 -0.8762 0.4610 0.4318 1.6612 0.8241 0.8249 0.8286 1.6649 0.8190 1.6686 0.8059 0.8063 0.7964 1.6304 0.8048 1.6556 0.8234 0.8156 1.6667 0.8105 0.8205 1.6768 0.8096 0.7962 1.6612 0.8241 0.8249 0.8286 1.6649 0.8190 1.6686 0.8059 0.8063 0.7964 1.6304 0.8048 1.6556 0.8234 0.8156 1.6667 0.8105 0.8205 1.6768 0.8096 0.7962 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7358 0.7015 0.1801 0.1256 0.6443 0.7033 0.8070 0.1276 0.1144 0.5735 0.7924 0.1046 0.1560 0.2304 0.8027 0.1364 0.6953 0.6781 0.7948 0.7146 0.6472 0.7932 0 1 0 2 0 3 2 15 3 10 4 5 4 8 4 13 5 18 6 7 6 9 6 17 6 19 7 12 10 11 10 14 12 13 12 14 15 16 15 17 18 19 18 20 -0.007629461 -533.915968002278 -0.48964 -0.09659 -0.58624 0.52232 -0.02459 0.49773 0.05419 -0.01632 0.03787 0.76996 1.95708 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:1.0818,.2926,1.9332;.2397,.7357,1.7594;.8388,-.6465,2.0362;1.8757,.029,.4529;-.7151,2.4349,-1.3684;-1.1015,2.1331,-.5283;-1.4935,-1.2263,-.375;-.8922,-.8751,-1.1119;.0394,2.9701,-1.1218;-2.2316,-1.6659,-.8012;2.2282,-.2963,-.4103;3.1104,.0637,-.5041;.0855,-.157,-2.0847;-.1675,.7842,-2.0311;.9507,-.2111,-1.6287;.3931,-2.3775,1.4156;1.1476,-2.4854,.8308;-.3382,-2.1428,.8212;-1.5628,1.1085,.9499;-1.6845,.2283,.5246;-2.3356,1.2677,1.494; 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 396.4617784142 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.971e-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 0.014 sec Total time needed 0.020 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:1.0818,.2926,1.9332;.2397,.7357,1.7594;.8388,-.6465,2.0362;1.8757,.029,.4529;-.7151,2.4349,-1.3684;-1.1015,2.1331,-.5283;-1.4935,-1.2263,-.375;-.8922,-.8751,-1.1119;.0394,2.9701,-1.1218;-2.2316,-1.6659,-.8012;2.2282,-.2963,-.4103;3.1104,.0637,-.5041;.0855,-.157,-2.0847;-.1675,.7842,-2.0311;.9507,-.2111,-1.6287;.3931,-2.3775,1.4156;1.1476,-2.4854,.8308;-.3382,-2.1428,.8212;-1.5628,1.1085,.9499;-1.6845,.2283,.5246;-2.3356,1.2677,1.494; -533.96740042 396.46177841 -930.42917884 -1525.91290111 595.48372228 -1064.73690605 530.76950563 2.00602502 34.999908612391 34.999908612391 69.999817224782 -35.077621435510 -3.125159069419 -38.202780504929 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 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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 -530.8293 -530.6029 -530.1892 -530.0150 -529.8948 -529.7835 -529.7654 -30.9473 -30.4764 -30.2365 -30.1927 -29.9299 -29.5747 -29.4760 -17.0346 -16.4076 -16.1580 -16.1391 -15.7759 -15.6899 -15.5193 -13.5209 -12.9110 -12.6613 -12.0841 -11.9900 -11.9191 -11.2595 -10.6042 -10.4284 -10.0199 -9.9353 -9.8315 -9.6347 -9.4763 2.4130 3.6177 3.8382 4.2090 4.9067 5.9644 6.4110 7.4378 7.6276 8.3768 8.7096 8.8925 9.6170 9.8799 21.8500 22.6356 23.2035 23.4656 23.8252 24.0421 24.3183 24.8409 25.2513 25.6164 26.4212 26.5575 26.6803 26.8127 27.2573 27.5650 28.3737 28.8618 29.0685 29.5161 30.5068 30.7342 31.0100 31.5215 31.6916 32.2949 33.0048 33.2525 33.5923 34.0762 34.9312 36.4813 37.3756 37.5545 38.6813 46.3802 47.5298 47.8724 47.9756 48.0483 48.2775 48.3431 48.4779 48.6529 48.7080 48.8156 48.8332 48.9339 49.0183 49.0919 49.2219 49.3563 49.6510 49.7317 50.2146 51.2036 51.9101 52.8053 53.3965 53.8306 54.0364 54.9718 55.2958 66.7806 67.5244 68.2083 69.2612 69.4890 70.1688 70.3972 73.0321 73.4318 73.8859 74.1541 74.4773 75.5634 76.9366 686.6590 688.9404 690.9594 692.6466 693.7910 695.2926 696.6839 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 -0.884957 0.434683 0.441514 0.447380 -0.855599 0.445473 -0.893615 0.468193 0.417151 0.431526 -0.889279 0.420675 -0.904718 0.445298 0.455016 -0.858996 0.421300 0.442543 -0.876388 0.460992 0.431811 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 8.8850 0.5653 0.5585 0.5526 8.8556 0.5545 8.8936 0.5318 0.5828 0.5685 8.8893 0.5793 8.9047 0.5547 0.5450 8.8590 0.5787 0.5575 8.8764 0.5390 0.5682 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 -0.8850 0.4347 0.4415 0.4474 -0.8556 0.4455 -0.8936 0.4682 0.4172 0.4315 -0.8893 0.4207 -0.9047 0.4453 0.4550 -0.8590 0.4213 0.4425 -0.8764 0.4610 0.4318 1.6620 0.8240 0.8250 0.8287 1.6647 0.8191 1.6687 0.8060 0.8061 0.7963 1.6304 0.8048 1.6558 0.8236 0.8157 1.6666 0.8106 0.8206 1.6764 0.8096 0.7962 1.6620 0.8240 0.8250 0.8287 1.6647 0.8191 1.6687 0.8060 0.8061 0.7963 1.6304 0.8048 1.6558 0.8236 0.8157 1.6666 0.8106 0.8206 1.6764 0.8096 0.7962 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.7361 0.7018 0.1803 0.1253 0.6442 0.7032 0.8070 0.1276 0.1146 0.5737 0.7923 0.1045 0.1562 0.2303 0.8028 0.1363 0.6955 0.6783 0.7949 0.7149 0.6470 0.7932 0 1 0 2 0 3 2 15 3 10 4 5 4 8 4 13 5 18 6 7 6 9 6 17 6 19 7 12 10 11 10 14 12 13 12 14 15 16 15 17 18 19 18 20 -0.007622152 -533.915967998611 -0.48545 -0.09688 -0.58233 0.52206 -0.02469 0.49738 0.05961 -0.01525 0.04436 0.76711 1.94985 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:1.0842,.2912,1.933;.2427,.7354,1.7591;.8396,-.6468,2.0413;1.8776,.022,.4543;-.7225,2.4357,-1.3705;-1.1068,2.1358,-.5289;-1.489,-1.2255,-.3766;-.8921,-.8705,-1.1149;.0246,2.9843,-1.1263;-2.2277,-1.6656,-.8014;2.2278,-.3033,-.4098;3.111,.054,-.5038;.0874,-.1525,-2.0868;-.1648,.7887,-2.0329;.9519,-.2091,-1.6299;.3915,-2.3784,1.4201;1.1469,-2.4912,.8373;-.3376,-2.1439,.823;-1.5617,1.1091,.9478;-1.6809,.2275,.5248;-2.3338,1.2668,1.4934; 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 396.3715956211 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.972e-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:1.0842,.2912,1.933;.2427,.7354,1.7591;.8396,-.6468,2.0413;1.8776,.022,.4543;-.7225,2.4357,-1.3705;-1.1068,2.1358,-.5289;-1.489,-1.2255,-.3766;-.8921,-.8705,-1.1149;.0246,2.9843,-1.1263;-2.2277,-1.6656,-.8014;2.2278,-.3033,-.4098;3.111,.054,-.5038;.0874,-.1525,-2.0868;-.1648,.7887,-2.0329;.9519,-.2091,-1.6299;.3915,-2.3784,1.4201;1.1469,-2.4912,.8373;-.3376,-2.1439,.823;-1.5617,1.1091,.9478;-1.6809,.2275,.5248;-2.3338,1.2668,1.4934; -533.96738493 396.37159562 -930.33898055 -1525.74770411 595.40872356 -1064.73488353 530.76749860 2.00602879 34.999901383905 34.999901383905 69.999802767809 -35.077419636909 -3.125128147012 -38.202547783921 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 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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 -530.8235 -530.5987 -530.1840 -530.0012 -529.8883 -529.7867 -529.7548 -30.9418 -30.4700 -30.2242 -30.1860 -29.9222 -29.5716 -29.4682 -17.0291 -16.3991 -16.1463 -16.1300 -15.7700 -15.6861 -15.5186 -13.5140 -12.9016 -12.6592 -12.0819 -11.9788 -11.9135 -11.2505 -10.6003 -10.4227 -10.0131 -9.9272 -9.8286 -9.6258 -9.4713 2.4196 3.6211 3.8453 4.2051 4.9073 5.9602 6.4165 7.4426 7.6307 8.3762 8.7115 8.9005 9.6301 9.8846 21.8453 22.6391 23.2118 23.4750 23.8382 24.0434 24.3274 24.8492 25.2535 25.6108 26.4199 26.5649 26.6817 26.8075 27.2479 27.5653 28.3726 28.8681 29.0757 29.5190 30.5167 30.7350 31.0211 31.5307 31.7045 32.2977 33.0178 33.2366 33.5856 34.0741 34.9321 36.4677 37.3817 37.5370 38.6723 46.3870 47.5316 47.8764 47.9816 48.0543 48.2828 48.3487 48.4893 48.6581 48.7157 48.8242 48.8420 48.9370 49.0256 49.0967 49.2266 49.3624 49.6522 49.7305 50.2260 51.2085 51.9173 52.8174 53.4065 53.8363 54.0408 54.9760 55.2906 66.7647 67.5275 68.1983 69.2634 69.5023 70.1760 70.4238 73.0162 73.4231 73.8922 74.1494 74.4952 75.5790 76.9476 686.6637 688.9418 690.9553 692.6523 693.7895 695.2879 696.6934 -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 -0.884877 0.434683 0.441670 0.447557 -0.855827 0.445597 -0.893570 0.468291 0.417012 0.431386 -0.889115 0.420417 -0.904810 0.445519 0.455041 -0.859117 0.421290 0.442534 -0.876320 0.461010 0.431629 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 8.8849 0.5653 0.5583 0.5524 8.8558 0.5544 8.8936 0.5317 0.5830 0.5686 8.8891 0.5796 8.9048 0.5545 0.5450 8.8591 0.5787 0.5575 8.8763 0.5390 0.5684 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 -0.8849 0.4347 0.4417 0.4476 -0.8558 0.4456 -0.8936 0.4683 0.4170 0.4314 -0.8891 0.4204 -0.9048 0.4455 0.4550 -0.8591 0.4213 0.4425 -0.8763 0.4610 0.4316 1.6620 0.8240 0.8247 0.8285 1.6642 0.8190 1.6687 0.8060 0.8063 0.7964 1.6305 0.8050 1.6557 0.8233 0.8157 1.6663 0.8105 0.8206 1.6763 0.8096 0.7963 1.6620 0.8240 0.8247 0.8285 1.6642 0.8190 1.6687 0.8060 0.8063 0.7964 1.6305 0.8050 1.6557 0.8233 0.8157 1.6663 0.8105 0.8206 1.6763 0.8096 0.7963 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.7363 0.7021 0.1799 0.1248 0.6442 0.7029 0.8072 0.1273 0.1148 0.5737 0.7924 0.1043 0.1562 0.2303 0.8030 0.1363 0.6955 0.6783 0.7950 0.7151 0.6469 0.7934 0 1 0 2 0 3 2 15 3 10 4 5 4 8 4 13 5 18 6 7 6 9 6 17 6 19 7 12 10 11 10 14 12 13 12 14 15 16 15 17 18 19 18 20 -0.007614674 -533.915967745012 -0.48680 -0.09611 -0.58291 0.52846 -0.02594 0.50252 0.06691 -0.01572 0.05119 0.77132 1.96053 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:1.0851,.2909,1.9339;.2441,.7357,1.7589;.8392,-.6469,2.0408;1.8774,.0239,.4538;-.7244,2.4351,-1.3712;-1.1065,2.1341,-.529;-1.49,-1.2251,-.3768;-.8908,-.8714,-1.1142;.0225,2.9851,-1.1281;-2.2283,-1.665,-.8025;2.228,-.3034,-.4094;3.1115,.0531,-.5038;.0876,-.1522,-2.0848;-.1623,.7895,-2.0315;.9522,-.211,-1.6281;.3904,-2.3778,1.4191;1.1459,-2.4901,.8361;-.3385,-2.1425,.8221;-1.5606,1.1084,.9487;-1.681,.2276,.5243;-2.3329,1.2659,1.4943; 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 396.4167687136 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.969e-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 0.011 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:1.0851,.2909,1.9339;.2441,.7357,1.7589;.8392,-.6469,2.0408;1.8774,.0239,.4538;-.7244,2.4351,-1.3712;-1.1065,2.1341,-.529;-1.49,-1.2251,-.3768;-.8908,-.8714,-1.1142;.0225,2.9851,-1.1281;-2.2283,-1.665,-.8025;2.228,-.3034,-.4094;3.1115,.0531,-.5038;.0876,-.1522,-2.0848;-.1623,.7895,-2.0315;.9522,-.211,-1.6281;.3904,-2.3778,1.4191;1.1459,-2.4901,.8361;-.3385,-2.1425,.8221;-1.5606,1.1084,.9487;-1.681,.2276,.5243;-2.3329,1.2659,1.4943; -533.96741489 396.41676871 -930.38418360 -1525.83758072 595.45339711 -1064.73473002 530.76731514 2.00602920 34.999902253485 34.999902253485 69.999804506971 -35.077336963716 -3.125159871423 -38.202496835140 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 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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 -530.8248 -530.5977 -530.1903 -530.0072 -529.8888 -529.7854 -529.7558 -30.9415 -30.4697 -30.2257 -30.1878 -29.9232 -29.5712 -29.4691 -17.0283 -16.4010 -16.1497 -16.1299 -15.7699 -15.6870 -15.5184 -13.5157 -12.9050 -12.6585 -12.0818 -11.9819 -11.9139 -11.2517 -10.5998 -10.4225 -10.0163 -9.9308 -9.8279 -9.6269 -9.4717 2.4189 3.6196 3.8438 4.2026 4.9071 5.9607 6.4166 7.4443 7.6315 8.3786 8.7142 8.8988 9.6283 9.8879 21.8480 22.6328 23.2093 23.4729 23.8344 24.0400 24.3197 24.8496 25.2496 25.6114 26.4196 26.5659 26.6777 26.8055 27.2471 27.5654 28.3733 28.8689 29.0769 29.5213 30.5181 30.7327 31.0242 31.5290 31.7036 32.3006 33.0174 33.2358 33.5852 34.0736 34.9319 36.4758 37.3749 37.5414 38.6816 46.3860 47.5304 47.8767 47.9804 48.0543 48.2835 48.3490 48.4881 48.6584 48.7133 48.8225 48.8407 48.9362 49.0249 49.0958 49.2268 49.3615 49.6528 49.7313 50.2271 51.2092 51.9125 52.8120 53.4014 53.8357 54.0360 54.9771 55.2935 66.7702 67.5291 68.2017 69.2657 69.5009 70.1772 70.4140 73.0183 73.4226 73.8858 74.1538 74.4904 75.5786 76.9568 686.6627 688.9421 690.9586 692.6577 693.7953 695.2864 696.6975 -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 -0.884795 0.434656 0.441619 0.447522 -0.855775 0.445608 -0.893659 0.468365 0.416987 0.431452 -0.889146 0.420545 -0.904966 0.445508 0.455104 -0.859135 0.421254 0.442516 -0.876374 0.461059 0.431657 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 8.8848 0.5653 0.5584 0.5525 8.8558 0.5544 8.8937 0.5316 0.5830 0.5685 8.8891 0.5795 8.9050 0.5545 0.5449 8.8591 0.5787 0.5575 8.8764 0.5389 0.5683 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 -0.8848 0.4347 0.4416 0.4475 -0.8558 0.4456 -0.8937 0.4684 0.4170 0.4315 -0.8891 0.4205 -0.9050 0.4455 0.4551 -0.8591 0.4213 0.4425 -0.8764 0.4611 0.4317 1.6622 0.8240 0.8248 0.8285 1.6643 0.8190 1.6687 0.8058 0.8063 0.7963 1.6306 0.8049 1.6555 0.8234 0.8157 1.6663 0.8106 0.8207 1.6763 0.8095 0.7963 1.6622 0.8240 0.8248 0.8285 1.6643 0.8190 1.6687 0.8058 0.8063 0.7963 1.6306 0.8049 1.6555 0.8234 0.8157 1.6663 0.8106 0.8207 1.6763 0.8095 0.7963 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.7363 0.7021 0.1801 0.1249 0.6442 0.7028 0.8072 0.1275 0.1149 0.5734 0.7923 0.1045 0.1563 0.2304 0.8029 0.1365 0.6953 0.6780 0.7950 0.7149 0.6468 0.7934 0 1 0 2 0 3 2 15 3 10 4 5 4 8 4 13 5 18 6 7 6 9 6 17 6 19 7 12 10 11 10 14 12 13 12 14 15 16 15 17 18 19 18 20 -0.007617175 -533.915969255205 -0.48250 -0.09621 -0.57871 0.52945 -0.02561 0.50384 0.06172 -0.01549 0.04623 0.76870 1.95387 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:1.0851,.2909,1.9339;.2441,.7357,1.7589;.8392,-.6469,2.0408;1.8774,.0239,.4538;-.7244,2.4351,-1.3712;-1.1065,2.1341,-.529;-1.49,-1.2251,-.3768;-.8908,-.8714,-1.1142;.0225,2.9851,-1.1281;-2.2283,-1.665,-.8025;2.228,-.3034,-.4094;3.1115,.0531,-.5038;.0876,-.1522,-2.0848;-.1623,.7895,-2.0315;.9522,-.211,-1.6281;.3904,-2.3778,1.4191;1.1459,-2.4901,.8361;-.3385,-2.1425,.8221;-1.5606,1.1084,.9487;-1.681,.2276,.5243;-2.3329,1.2659,1.4943; 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 396.4167687136 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.969e-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:1.0851,.2909,1.9339;.2441,.7357,1.7589;.8392,-.6469,2.0408;1.8774,.0239,.4538;-.7244,2.4351,-1.3712;-1.1065,2.1341,-.529;-1.49,-1.2251,-.3768;-.8908,-.8714,-1.1142;.0225,2.9851,-1.1281;-2.2283,-1.665,-.8025;2.228,-.3034,-.4094;3.1115,.0531,-.5038;.0876,-.1522,-2.0848;-.1623,.7895,-2.0315;.9522,-.211,-1.6281;.3904,-2.3778,1.4191;1.1459,-2.4901,.8361;-.3385,-2.1425,.8221;-1.5606,1.1084,.9487;-1.681,.2276,.5243;-2.3329,1.2659,1.4943; -533.96741148 396.41676871 -930.38418019 -1525.83747975 595.45329956 -1064.73452296 530.76711148 2.00602957 34.999902252567 34.999902252567 69.999804505134 -35.077330934116 -3.125159679375 -38.202490613492 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 -530.8249 -530.5977 -530.1888 -530.0092 -529.8888 -529.7832 -529.7562 -30.9415 -30.4698 -30.2254 -30.1878 -29.9233 -29.5709 -29.4692 -17.0283 -16.4010 -16.1501 -16.1297 -15.7700 -15.6870 -15.5181 -13.5157 -12.9051 -12.6586 -12.0815 -11.9818 -11.9141 -11.2518 -10.5997 -10.4226 -10.0160 -9.9312 -9.8280 -9.6270 -9.4713 2.4188 3.6195 3.8438 4.2026 4.9070 5.9607 6.4166 7.4442 7.6315 8.3788 8.7142 8.8987 9.6281 9.8877 21.8479 22.6327 23.2093 23.4729 23.8342 24.0399 24.3197 24.8496 25.2497 25.6115 26.4196 26.5661 26.6777 26.8053 27.2470 27.5654 28.3732 28.8688 29.0769 29.5214 30.5181 30.7328 31.0242 31.5290 31.7034 32.3006 33.0172 33.2359 33.5850 34.0737 34.9319 36.4757 37.3747 37.5416 38.6816 46.3859 47.5305 47.8767 47.9803 48.0542 48.2834 48.3490 48.4884 48.6582 48.7134 48.8223 48.8405 48.9363 49.0247 49.0958 49.2267 49.3615 49.6527 49.7315 50.2271 51.2092 51.9123 52.8121 53.4013 53.8355 54.0360 54.9771 55.2935 66.7704 67.5293 68.2019 69.2657 69.5006 70.1771 70.4137 73.0184 73.4227 73.8859 74.1540 74.4901 75.5783 76.9566 686.6630 688.9420 690.9588 692.6582 693.7951 695.2869 696.6972 -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 -0.884762 0.434643 0.441607 0.447526 -0.855754 0.445600 -0.893660 0.468366 0.416978 0.431454 -0.889174 0.420559 -0.904968 0.445509 0.455105 -0.859133 0.421253 0.442514 -0.876377 0.461059 0.431657 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 8.8848 0.5654 0.5584 0.5525 8.8558 0.5544 8.8937 0.5316 0.5830 0.5685 8.8892 0.5794 8.9050 0.5545 0.5449 8.8591 0.5787 0.5575 8.8764 0.5389 0.5683 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 -0.8848 0.4346 0.4416 0.4475 -0.8558 0.4456 -0.8937 0.4684 0.4170 0.4315 -0.8892 0.4206 -0.9050 0.4455 0.4551 -0.8591 0.4213 0.4425 -0.8764 0.4611 0.4317 1.6622 0.8240 0.8248 0.8285 1.6643 0.8190 1.6687 0.8058 0.8063 0.7963 1.6305 0.8049 1.6555 0.8234 0.8157 1.6663 0.8106 0.8207 1.6763 0.8095 0.7963 1.6622 0.8240 0.8248 0.8285 1.6643 0.8190 1.6687 0.8058 0.8063 0.7963 1.6305 0.8049 1.6555 0.8234 0.8157 1.6663 0.8106 0.8207 1.6763 0.8095 0.7963 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7364 0.7021 0.1801 0.1249 0.6441 0.7028 0.8072 0.1275 0.1149 0.5734 0.7923 0.1045 0.1563 0.2304 0.8028 0.1365 0.6953 0.6780 0.7950 0.7149 0.6468 0.7934 0 1 0 2 0 3 2 15 3 10 4 5 4 8 4 13 5 18 6 7 6 9 6 17 6 19 7 12 10 11 10 14 12 13 12 14 15 16 15 17 18 19 18 20 -0.007617175 -533.915965846202 -0.48250 -0.09622 -0.57872 0.52945 -0.02558 0.50387 0.06172 -0.01545 0.04627 0.76873 1.95396