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:.3571,2.9465,-.2669;-.3712,3.4496,.0996;-.0405,2.3383,-.913;2.1093,-.6158,-1.9521;-2.4021,-.109,-.0854;-1.8232,-.4851,.6488;-.7815,-.9454,1.7358;-.0664,-.2753,1.7435;-3.0315,.4721,.345;-.3521,-1.7523,1.3994;1.474,-.7075,-1.2394;.6832,-.1914,-1.5042;1.316,.8146,1.3419;1.0277,1.6537,.9433;1.6966,.3282,.6012;.7637,-2.8931,.4143;1.5518,-3.0723,.9299;1.0426,-2.2623,-.2692;-.7246,.8447,-1.7665;-1.1144,.8342,-2.6432;-1.4286,.4939,-1.1338; 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 390.5538157185 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 2.734e-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 0.017 sec Total time needed 0.022 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:.3571,2.9465,-.2669;-.3712,3.4496,.0996;-.0405,2.3383,-.913;2.1093,-.6158,-1.9521;-2.4021,-.109,-.0854;-1.8232,-.4851,.6488;-.7815,-.9454,1.7358;-.0664,-.2753,1.7435;-3.0315,.4721,.345;-.3521,-1.7523,1.3994;1.474,-.7075,-1.2394;.6832,-.1914,-1.5042;1.316,.8146,1.3419;1.0277,1.6537,.9433;1.6966,.3282,.6012;.7637,-2.8931,.4143;1.5518,-3.0723,.9299;1.0426,-2.2623,-.2692;-.7246,.8447,-1.7665;-1.1144,.8342,-2.6432;-1.4286,.4939,-1.1338; -533.96259677 390.55381572 -924.51641249 -1514.29732750 589.78091501 -1064.74099580 530.77839903 2.00599911 34.999918993937 34.999918993937 69.999837987875 -35.079598296119 -3.124355690651 -38.203953986770 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 -530.7442 -530.6409 -530.1248 -530.0438 -529.9857 -529.5332 -529.4122 -30.8860 -30.5088 -30.1688 -30.0851 -29.9108 -29.5532 -29.1467 -16.8799 -16.5551 -16.1603 -15.9575 -15.9506 -15.4092 -15.2607 -13.5978 -13.0079 -12.4994 -12.0333 -11.8671 -11.7280 -11.1070 -10.5821 -10.4319 -9.9850 -9.9167 -9.7207 -9.4626 -9.2023 2.4272 3.5290 4.0689 4.1477 4.4834 5.6125 6.9258 7.2373 7.5876 8.5023 8.6325 9.3174 9.6679 10.4623 21.9226 22.4909 23.0496 23.5207 23.7474 23.9516 24.5505 25.1066 25.3865 25.9329 26.1976 26.3819 26.9567 27.1098 27.6354 28.0719 28.2350 28.3878 29.1517 29.6282 30.0684 30.5118 30.9835 31.7617 31.8327 32.6679 32.7325 33.1152 33.5893 34.1641 34.3232 36.4979 36.5073 37.5746 38.7826 47.0470 47.5482 47.8634 48.0370 48.1830 48.3042 48.5110 48.5452 48.5705 48.7024 48.8537 48.8855 49.0053 49.0985 49.1335 49.3261 49.4925 49.5871 50.1454 50.5296 51.2225 52.1096 52.2679 53.1637 54.1274 54.4770 55.1952 55.4082 67.1665 67.6457 68.0625 68.7953 69.6785 69.8933 70.3070 73.2608 73.6719 74.1913 74.2675 75.3682 76.3577 78.1909 687.2892 688.8021 690.5722 692.9329 694.3272 695.2143 696.9229 -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 -0.856939 0.413884 0.445299 0.426823 -0.887345 0.469810 -0.908748 0.445136 0.418674 0.445990 -0.876415 0.460545 -0.881173 0.440140 0.422833 -0.852698 0.416094 0.446731 -0.892468 0.429790 0.474038 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 8.8569 0.5861 0.5547 0.5732 8.8873 0.5302 8.9087 0.5549 0.5813 0.5540 8.8764 0.5395 8.8812 0.5599 0.5772 8.8527 0.5839 0.5533 8.8925 0.5702 0.5260 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 -0.8569 0.4139 0.4453 0.4268 -0.8873 0.4698 -0.9087 0.4451 0.4187 0.4460 -0.8764 0.4605 -0.8812 0.4401 0.4228 -0.8527 0.4161 0.4467 -0.8925 0.4298 0.4740 1.6584 0.8088 0.8190 0.7996 1.6455 0.8063 1.6468 0.8281 0.8054 0.8218 1.6665 0.8106 1.6523 0.8274 0.8285 1.6674 0.8066 0.8165 1.6710 0.7971 0.8003 1.6584 0.8088 0.8190 0.7996 1.6455 0.8063 1.6468 0.8281 0.8054 0.8218 1.6665 0.8106 1.6523 0.8274 0.8285 1.6674 0.8066 0.8165 1.6710 0.7971 0.8003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8094 0.7035 0.1197 0.1125 0.7975 0.5918 0.8032 0.2141 0.2146 0.6807 0.6998 0.1460 0.1230 0.6627 0.1040 0.1426 0.7095 0.7561 0.8077 0.7102 0.7937 0.5813 0 1 0 2 0 13 2 18 3 10 4 5 4 8 4 20 5 6 6 7 6 9 7 12 9 15 10 11 10 17 11 18 12 13 12 14 15 16 15 17 18 19 18 20 -0.007331679 -533.913174499493 -0.10134 -0.01725 -0.11859 0.84405 -0.15355 0.69050 -1.64174 0.08214 -1.55960 1.70974 4.34581 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:.3589,2.9453,-.2665;-.3688,3.449,.1003;-.0401,2.3369,-.9114;2.1069,-.6208,-1.9532;-2.4019,-.1118,-.0857;-1.8239,-.483,.6518;-.7812,-.944,1.7371;-.0653,-.2745,1.7434;-3.0343,.4681,.3413;-.3522,-1.7508,1.399;1.4765,-.704,-1.2362;.6842,-.1901,-1.501;1.3184,.8144,1.3424;1.0256,1.6515,.9427;1.6978,.3291,.6006;.7627,-2.8906,.4115;1.55,-3.0696,.928;1.042,-2.2586,-.2707;-.7252,.8436,-1.7672;-1.115,.8329,-2.6435;-1.429,.4936,-1.1338; 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 390.6147074836 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 2.736e-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 0.014 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:.3589,2.9453,-.2665;-.3688,3.449,.1003;-.0401,2.3369,-.9114;2.1069,-.6208,-1.9532;-2.4019,-.1118,-.0857;-1.8239,-.483,.6518;-.7812,-.944,1.7371;-.0653,-.2745,1.7434;-3.0343,.4681,.3413;-.3522,-1.7508,1.399;1.4765,-.704,-1.2362;.6842,-.1901,-1.501;1.3184,.8144,1.3424;1.0256,1.6515,.9427;1.6978,.3291,.6006;.7627,-2.8906,.4115;1.55,-3.0696,.928;1.042,-2.2586,-.2707;-.7252,.8436,-1.7672;-1.115,.8329,-2.6435;-1.429,.4936,-1.1338; -533.96263396 390.61470748 -924.57734145 -1514.41187741 589.83453596 -1064.74381113 530.78117716 2.00599391 34.999919296329 34.999919296329 69.999838592658 -35.079943566133 -3.124412971448 -38.204356537581 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 -530.7445 -530.6417 -530.1304 -530.0470 -529.9840 -529.5306 -529.4153 -30.8907 -30.5171 -30.1745 -30.0870 -29.9135 -29.5546 -29.1474 -16.8874 -16.5640 -16.1623 -15.9596 -15.9512 -15.4018 -15.2575 -13.6010 -13.0110 -12.5008 -12.0379 -11.8699 -11.7322 -11.1115 -10.5850 -10.4361 -9.9881 -9.9196 -9.7208 -9.4624 -9.2039 2.4273 3.5319 4.0699 4.1458 4.4866 5.6199 6.9295 7.2361 7.5896 8.5070 8.6352 9.3112 9.6649 10.4581 21.9273 22.4900 23.0486 23.5210 23.7452 23.9512 24.5479 25.1064 25.3875 25.9353 26.2047 26.3875 26.9604 27.1139 27.6465 28.0755 28.2324 28.3889 29.1542 29.6366 30.0654 30.5071 30.9875 31.7586 31.8303 32.6731 32.7289 33.1138 33.5825 34.1754 34.3223 36.5043 36.5056 37.5855 38.7920 47.0428 47.5539 47.8562 48.0378 48.1820 48.2930 48.5045 48.5402 48.5665 48.7002 48.8525 48.8808 49.0021 49.0944 49.1358 49.3288 49.4921 49.5891 50.1391 50.5355 51.2214 52.1074 52.2638 53.1572 54.1247 54.4780 55.1977 55.4197 67.1851 67.6628 68.0637 68.8072 69.6894 69.9185 70.3122 73.2756 73.6639 74.2021 74.2780 75.3562 76.3300 78.1837 687.2884 688.8065 690.5733 692.9488 694.3475 695.2110 696.9236 -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 -0.856672 0.413927 0.445214 0.427041 -0.887291 0.469713 -0.908634 0.444944 0.418606 0.445926 -0.876316 0.460581 -0.881204 0.439893 0.423107 -0.852776 0.416087 0.446593 -0.892522 0.429893 0.473889 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 8.8567 0.5861 0.5548 0.5730 8.8873 0.5303 8.9086 0.5551 0.5814 0.5541 8.8763 0.5394 8.8812 0.5601 0.5769 8.8528 0.5839 0.5534 8.8925 0.5701 0.5261 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 -0.8567 0.4139 0.4452 0.4270 -0.8873 0.4697 -0.9086 0.4449 0.4186 0.4459 -0.8763 0.4606 -0.8812 0.4399 0.4231 -0.8528 0.4161 0.4466 -0.8925 0.4299 0.4739 1.6588 0.8087 0.8191 0.7994 1.6455 0.8064 1.6469 0.8283 0.8054 0.8218 1.6671 0.8105 1.6525 0.8277 0.8283 1.6673 0.8066 0.8168 1.6708 0.7970 0.8004 1.6588 0.8087 0.8191 0.7994 1.6455 0.8064 1.6469 0.8283 0.8054 0.8218 1.6671 0.8105 1.6525 0.8277 0.8283 1.6673 0.8066 0.8168 1.6708 0.7970 0.8004 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.8094 0.7036 0.1200 0.1124 0.7973 0.5918 0.8033 0.2141 0.2147 0.6806 0.6998 0.1463 0.1231 0.6626 0.1046 0.1425 0.7095 0.7558 0.8077 0.7099 0.7936 0.5815 0 1 0 2 0 13 2 18 3 10 4 5 4 8 4 20 5 6 6 7 6 9 7 12 9 15 10 11 10 17 11 18 12 13 12 14 15 16 15 17 18 19 18 20 -0.007334818 -533.913178839316 -0.11521 -0.01409 -0.12931 0.83893 -0.15168 0.68725 -1.64571 0.08044 -1.56526 1.71437 4.35759 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:.3589,2.9453,-.2665;-.3688,3.449,.1003;-.0401,2.3369,-.9114;2.1069,-.6208,-1.9532;-2.4019,-.1118,-.0857;-1.8239,-.483,.6518;-.7812,-.944,1.7371;-.0653,-.2745,1.7434;-3.0343,.4681,.3413;-.3522,-1.7508,1.399;1.4765,-.704,-1.2362;.6842,-.1901,-1.501;1.3184,.8144,1.3424;1.0256,1.6515,.9427;1.6978,.3291,.6006;.7627,-2.8906,.4115;1.55,-3.0696,.928;1.042,-2.2586,-.2707;-.7252,.8436,-1.7672;-1.115,.8329,-2.6435;-1.429,.4936,-1.1338; 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 390.6147074836 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 2.736e-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:.3589,2.9453,-.2665;-.3688,3.449,.1003;-.0401,2.3369,-.9114;2.1069,-.6208,-1.9532;-2.4019,-.1118,-.0857;-1.8239,-.483,.6518;-.7812,-.944,1.7371;-.0653,-.2745,1.7434;-3.0343,.4681,.3413;-.3522,-1.7508,1.399;1.4765,-.704,-1.2362;.6842,-.1901,-1.501;1.3184,.8144,1.3424;1.0256,1.6515,.9427;1.6978,.3291,.6006;.7627,-2.8906,.4115;1.55,-3.0696,.928;1.042,-2.2586,-.2707;-.7252,.8436,-1.7672;-1.115,.8329,-2.6435;-1.429,.4936,-1.1338; -533.96263987 390.61470748 -924.57734735 -1514.41232745 589.83498010 -1064.74419508 530.78155521 2.00599321 34.999919296243 34.999919296243 69.999838592487 -35.079954467751 -3.124413476762 -38.204367944514 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 -530.7459 -530.6480 -530.1302 -530.0462 -529.9845 -529.5299 -529.4122 -30.8915 -30.5187 -30.1746 -30.0869 -29.9136 -29.5545 -29.1466 -16.8881 -16.5653 -16.1624 -15.9595 -15.9513 -15.4017 -15.2568 -13.6016 -13.0118 -12.5010 -12.0379 -11.8700 -11.7322 -11.1112 -10.5856 -10.4381 -9.9879 -9.9196 -9.7206 -9.4618 -9.2031 2.4270 3.5316 4.0698 4.1456 4.4864 5.6198 6.9297 7.2356 7.5893 8.5066 8.6349 9.3111 9.6650 10.4583 21.9271 22.4900 23.0486 23.5209 23.7452 23.9511 24.5477 25.1064 25.3875 25.9352 26.2047 26.3873 26.9600 27.1138 27.6465 28.0754 28.2324 28.3886 29.1543 29.6362 30.0650 30.5068 30.9870 31.7580 31.8302 32.6729 32.7288 33.1138 33.5826 34.1745 34.3223 36.5044 36.5054 37.5853 38.7924 47.0424 47.5535 47.8556 48.0376 48.1816 48.2920 48.5036 48.5401 48.5665 48.7001 48.8526 48.8807 49.0023 49.0945 49.1356 49.3292 49.4928 49.5892 50.1396 50.5353 51.2212 52.1075 52.2634 53.1571 54.1243 54.4782 55.1972 55.4195 67.1851 67.6626 68.0636 68.8062 69.6894 69.9186 70.3123 73.2748 73.6638 74.2019 74.2776 75.3569 76.3301 78.1838 687.2865 688.8072 690.5725 692.9473 694.3465 695.2111 696.9250 -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 -0.856667 0.413927 0.445213 0.427081 -0.887278 0.469703 -0.908592 0.444924 0.418601 0.445913 -0.876401 0.460612 -0.881194 0.439887 0.423108 -0.852781 0.416089 0.446600 -0.892540 0.429903 0.473892 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 8.8567 0.5861 0.5548 0.5729 8.8873 0.5303 8.9086 0.5551 0.5814 0.5541 8.8764 0.5394 8.8812 0.5601 0.5769 8.8528 0.5839 0.5534 8.8925 0.5701 0.5261 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 -0.8567 0.4139 0.4452 0.4271 -0.8873 0.4697 -0.9086 0.4449 0.4186 0.4459 -0.8764 0.4606 -0.8812 0.4399 0.4231 -0.8528 0.4161 0.4466 -0.8925 0.4299 0.4739 1.6588 0.8087 0.8191 0.7994 1.6455 0.8064 1.6469 0.8283 0.8054 0.8218 1.6670 0.8105 1.6525 0.8277 0.8283 1.6673 0.8066 0.8167 1.6708 0.7970 0.8004 1.6588 0.8087 0.8191 0.7994 1.6455 0.8064 1.6469 0.8283 0.8054 0.8218 1.6670 0.8105 1.6525 0.8277 0.8283 1.6673 0.8066 0.8167 1.6708 0.7970 0.8004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8094 0.7036 0.1200 0.1124 0.7973 0.5918 0.8033 0.2141 0.2147 0.6807 0.6998 0.1463 0.1231 0.6626 0.1045 0.1426 0.7095 0.7558 0.8077 0.7099 0.7936 0.5814 0 1 0 2 0 13 2 18 3 10 4 5 4 8 4 20 5 6 6 7 6 9 7 12 9 15 10 11 10 17 11 18 12 13 12 14 15 16 15 17 18 19 18 20 -0.007334818 -533.913184743050 -0.11521 -0.01401 -0.12923 0.83893 -0.15164 0.68730 -1.64571 0.08045 -1.56525 1.71438 4.35761