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 21 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-1.4662,-5.4076,1.0503;-1.3376,-5.9939,1.799;-1.9979,-5.8915,.4131;.1232,-2.2491,.801;1.1862,-3.9601,.2662;-2.092,2.7771,-.7509;.9278,2.9765,.9419;.9438,3.4241,1.7911;0,-1.3012,1.1917;-.9352,-.9411,1.0166;-.005,2.8705,.6903;.6925,-.6385,.7866;.3041,-3.5848,.2093;-.3273,-4.2762,.5132;1.8129,3.6862,-1.7147;2.7386,3.8363,-1.9145;-1.4573,2.1472,-.399;-.8824,1.8805,-1.1531;-2.2577,-.2534,.6724;-2.9104,-.1689,1.3715;-2.1079,.6394,.2998;.4856,1.4658,-2.1423;1.0335,2.2927,-2.1537;.3988,1.1608,-3.0492;1.5954,.323,.1844;1.5696,1.1846,.6369;1.3462,.5212,-.736;1.7223,3.7279,-.7514; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 574.1275934399 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 2.363e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.038 sec Total time needed 0.193 sec 1 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 5 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-1.4662,-5.4076,1.0503;-1.3376,-5.9939,1.799;-1.9979,-5.8915,.4131;.1232,-2.2491,.801;1.1862,-3.9601,.2662;-2.092,2.7771,-.7509;.9278,2.9765,.9419;.9438,3.4241,1.7911;0,-1.3012,1.1917;-.9352,-.9411,1.0166;-.005,2.8705,.6903;.6925,-.6385,.7866;.3041,-3.5848,.2093;-.3273,-4.2762,.5132;1.8129,3.6862,-1.7147;2.7386,3.8363,-1.9145;-1.4573,2.1472,-.399;-.8824,1.8805,-1.1531;-2.2577,-.2534,.6724;-2.9104,-.1689,1.3715;-2.1079,.6394,.2998;.4856,1.4658,-2.1423;1.0335,2.2927,-2.1537;.3988,1.1608,-3.0492;1.5954,.323,.1844;1.5696,1.1846,.6369;1.3462,.5212,-.736;1.7223,3.7279,-.7514; -686.92786016 574.12759344 -1261.05545360 -2078.57569987 817.52024627 -1369.66828396 682.74042380 2.00613328 45.000075234976 45.000075234976 90.000150469952 -45.142354336288 -4.022243534427 -49.164597870715 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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-19.3923 -17.0694 -16.8672 -16.3446 -15.9926 -15.8809 -15.5827 -15.3506 -14.9731 -14.7366 -14.0405 -13.9188 -13.8372 -13.7742 -13.7104 -13.6146 -13.4732 -13.3992 -0.8621 -0.0390 0.4235 0.7754 0.9859 1.2089 1.4003 2.2976 2.4924 3.5841 3.7870 4.1191 4.2074 4.8493 5.2152 5.6518 5.9150 6.9863 7.4563 17.4266 17.8714 18.3884 18.9970 19.7643 19.8962 20.2951 20.3434 20.7442 21.0795 21.4193 21.5402 22.1265 22.4358 22.5446 22.8621 23.0389 23.1918 23.5094 23.6368 23.8034 24.0210 24.5957 24.9053 25.5613 25.7074 26.2491 26.8691 27.5051 27.9171 28.3513 28.4023 28.5295 28.9098 29.0646 29.3222 29.5517 29.8149 30.3384 30.6540 31.4778 32.2996 32.8989 33.6917 34.9898 35.3090 42.5487 43.2815 43.6122 43.7978 44.4521 44.6376 44.7389 44.7809 44.8375 44.8988 44.9295 44.9606 45.0077 45.0483 45.0529 45.1229 45.1619 45.2018 45.3033 45.3259 45.4952 45.5878 45.9809 46.6383 46.7654 47.3275 47.6148 48.6272 48.7570 49.2371 50.1830 50.2714 50.3716 50.7834 51.0061 62.0466 62.7459 63.5121 63.9605 64.9071 65.7406 65.8456 66.4380 68.4318 69.1313 69.4514 69.9722 70.2406 70.5376 71.2356 71.7435 72.2440 75.6619 76.6476 682.6904 683.7224 686.3276 687.2238 688.7899 690.7146 690.9342 691.9346 694.8910 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.829614 0.452259 0.453465 0.508263 0.448511 0.450545 -0.865251 0.451157 -0.901906 0.497776 0.454558 0.501156 -0.875597 0.482612 -0.850800 0.447328 -0.878262 0.470087 -0.866994 0.448995 0.468467 -0.887982 0.475288 0.452758 -0.884276 0.461736 0.461426 0.454298 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 8.8296 0.5477 0.5465 0.4917 0.5515 0.5495 8.8653 0.5488 8.9019 0.5022 0.5454 0.4988 8.8756 0.5174 8.8508 0.5527 8.8783 0.5299 8.8670 0.5510 0.5315 8.8880 0.5247 0.5472 8.8843 0.5383 0.5386 0.5457 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 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0.2477 0.6416 0.7824 0.1698 0.7177 0.6472 0.1315 0.1489 0.7798 0.6658 0.6227 0.7761 0.1091 0.6987 0.6938 0 1 0 2 0 13 3 8 3 12 4 12 5 16 6 7 6 10 6 25 8 9 8 11 9 18 10 16 11 24 12 13 14 15 14 22 14 27 16 17 16 20 17 21 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.009452925 -686.863706206568 -0.59894 -0.03584 -0.63478 0.07152 -0.83587 -0.76435 -0.09154 0.35768 0.26614 1.02859 2.61448 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 21 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-1.4674,-5.41,1.0486;-1.3402,-5.9949,1.7986;-1.9964,-5.8956,.4118;.1205,-2.2508,.8035;1.185,-3.9621,.2703;-2.0932,2.7753,-.7501;.9275,2.982,.9401;.9447,3.4253,1.7915;.0005,-1.3019,1.1927;-.9347,-.9405,1.0176;-.0057,2.8678,.6938;.6932,-.6409,.7842;.3036,-3.5863,.2118;-.3289,-4.2776,.5128;1.8119,3.6873,-1.7147;2.7375,3.8405,-1.9156;-1.4564,2.1466,-.3997;-.8812,1.8821,-1.1543;-2.256,-.2528,.6729;-2.9079,-.168,1.3723;-2.1047,.6401,.3008;.4854,1.4672,-2.1449;1.0362,2.2925,-2.1543;.3999,1.1611,-3.0512;1.5942,.3247,.1833;1.5697,1.1856,.6366;1.344,.5242,-.7365;1.7227,3.7266,-.7512; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 574.0585394588 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 2.367e-02 Time for diagonalization 0.006 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 0.024 sec 1 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 5 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-1.4674,-5.41,1.0486;-1.3402,-5.9949,1.7986;-1.9964,-5.8956,.4118;.1205,-2.2508,.8035;1.185,-3.9621,.2703;-2.0932,2.7753,-.7501;.9275,2.982,.9401;.9447,3.4253,1.7915;.0005,-1.3019,1.1927;-.9347,-.9405,1.0176;-.0057,2.8678,.6938;.6932,-.6409,.7842;.3036,-3.5863,.2118;-.3289,-4.2776,.5128;1.8119,3.6873,-1.7147;2.7375,3.8405,-1.9156;-1.4564,2.1466,-.3997;-.8812,1.8821,-1.1543;-2.256,-.2528,.6729;-2.9079,-.168,1.3723;-2.1047,.6401,.3008;.4854,1.4672,-2.1449;1.0362,2.2925,-2.1543;.3999,1.1611,-3.0512;1.5942,.3247,.1833;1.5697,1.1856,.6366;1.344,.5242,-.7365;1.7227,3.7266,-.7512; -686.92786811 574.05853946 -1260.98640757 -2078.43476092 817.44835335 -1369.66966817 682.74180006 2.00613126 45.000077514248 45.000077514248 90.000155028496 -45.142566580920 -4.022264030323 -49.164830611243 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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65.7462 65.8566 66.4475 68.4265 69.1519 69.4530 69.9666 70.2264 70.5429 71.2424 71.7497 72.2500 75.6505 76.6045 682.6904 683.7239 686.3263 687.2371 688.7919 690.7180 690.9291 691.9365 694.8852 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.829702 0.452250 0.453488 0.508281 0.448572 0.450695 -0.865230 0.451157 -0.901779 0.497659 0.454594 0.501176 -0.875727 0.482668 -0.850876 0.447179 -0.878475 0.470294 -0.867044 0.449032 0.468522 -0.888155 0.475317 0.452894 -0.884164 0.461379 0.461408 0.454588 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 8.8297 0.5478 0.5465 0.4917 0.5514 0.5493 8.8652 0.5488 8.9018 0.5023 0.5454 0.4988 8.8757 0.5173 8.8509 0.5528 8.8785 0.5297 8.8670 0.5510 0.5315 8.8882 0.5247 0.5471 8.8842 0.5386 0.5386 0.5454 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 -0.8297 0.4522 0.4535 0.5083 0.4486 0.4507 -0.8652 0.4512 -0.9018 0.4977 0.4546 0.5012 -0.8757 0.4827 -0.8509 0.4472 -0.8785 0.4703 -0.8670 0.4490 0.4685 -0.8882 0.4753 0.4529 -0.8842 0.4614 0.4614 0.4546 1.7094 0.7779 0.7767 0.7671 0.7819 0.7805 1.6947 0.7809 1.6749 0.7805 0.8064 0.7727 1.6834 0.7894 1.6926 0.7835 1.6948 0.7990 1.6893 0.7818 0.7999 1.6917 0.7957 0.7799 1.6877 0.8039 0.8046 0.8027 1.7094 0.7779 0.7767 0.7671 0.7819 0.7805 1.6947 0.7809 1.6749 0.7805 0.8064 0.7727 1.6834 0.7894 1.6926 0.7835 1.6948 0.7990 1.6893 0.7818 0.7999 1.6917 0.7957 0.7799 1.6877 0.8039 0.8046 0.8027 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.7773 0.7762 0.1451 0.5319 0.2323 0.7797 0.7790 0.7785 0.7015 0.1041 0.5609 0.5230 0.2158 0.1027 0.2472 0.6417 0.7826 0.1701 0.7172 0.6470 0.1319 0.1489 0.7798 0.6654 0.6223 0.7760 0.1094 0.6992 0.6935 0 1 0 2 0 13 3 8 3 12 4 12 5 16 6 7 6 10 6 25 8 9 8 11 9 18 10 16 11 24 12 13 14 15 14 22 14 27 16 17 16 20 17 21 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.009452214 -686.863715129378 -0.59534 -0.03757 -0.63290 0.05850 -0.83414 -0.77565 -0.08173 0.35636 0.27463 1.03808 2.63860 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 21 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-1.4715,-5.4174,1.0438;-1.3481,-5.9984,1.7974;-1.9929,-5.9081,.4064;.1206,-2.2539,.8101;1.181,-3.9684,.2801;-2.0939,2.7702,-.7466;.9273,2.9878,.9397;.9462,3.4309,1.791;.0014,-1.3038,1.1962;-.934,-.9422,1.0167;-.0058,2.8754,.6928;.6936,-.6425,.7861;.3011,-3.5902,.2185;-.3338,-4.2806,.5147;1.8104,3.6894,-1.7137;2.7355,3.8503,-1.9147;-1.4529,2.143,-.4005;-.8778,1.8838,-1.1572;-2.2514,-.2517,.6747;-2.9006,-.1642,1.3757;-2.0973,.64,.3003;.4876,1.4707,-2.1501;1.0348,2.299,-2.1589;.4024,1.1613,-3.0548;1.5908,.326,.1791;1.5738,1.186,.6331;1.3372,.5281,-.7392;1.7203,3.727,-.7501; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 573.9500100879 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 2.375e-02 Time for diagonalization 0.006 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 0.024 sec 1 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 5 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-1.4715,-5.4174,1.0438;-1.3481,-5.9984,1.7974;-1.9929,-5.9081,.4064;.1206,-2.2539,.8101;1.181,-3.9684,.2801;-2.0939,2.7702,-.7466;.9273,2.9878,.9397;.9462,3.4309,1.791;.0014,-1.3038,1.1962;-.934,-.9422,1.0167;-.0058,2.8754,.6928;.6936,-.6425,.7861;.3011,-3.5902,.2185;-.3338,-4.2806,.5147;1.8104,3.6894,-1.7137;2.7355,3.8503,-1.9147;-1.4529,2.143,-.4005;-.8778,1.8838,-1.1572;-2.2514,-.2517,.6747;-2.9006,-.1642,1.3757;-2.0973,.64,.3003;.4876,1.4707,-2.1501;1.0348,2.299,-2.1589;.4024,1.1613,-3.0548;1.5908,.326,.1791;1.5738,1.186,.6331;1.3372,.5281,-.7392;1.7203,3.727,-.7501; -686.92788746 573.95001009 -1260.87789755 -2078.22384512 817.34594756 -1369.67082643 682.74293896 2.00612961 45.000075603642 45.000075603642 90.000151207284 -45.142879682283 -4.022324356432 -49.165204038715 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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-19.3840 -17.0751 -16.8608 -16.3483 -15.9784 -15.8815 -15.5830 -15.3489 -14.9652 -14.7331 -14.0414 -13.9180 -13.8348 -13.7727 -13.7124 -13.6166 -13.4751 -13.3910 -0.8603 -0.0299 0.4258 0.7810 0.9887 1.2135 1.4029 2.2902 2.5044 3.5875 3.7878 4.1350 4.2120 4.8509 5.2247 5.6646 5.9253 6.9636 7.4503 17.4183 17.8787 18.4060 19.0077 19.7586 19.9023 20.2891 20.3361 20.7460 21.0787 21.4018 21.5365 22.1412 22.4369 22.5433 22.8662 23.0361 23.1858 23.5159 23.6313 23.7871 24.0211 24.6078 24.8886 25.5627 25.7362 26.2525 26.8823 27.5091 27.9310 28.3464 28.4165 28.5303 28.9301 29.0576 29.3056 29.5449 29.8102 30.3314 30.6560 31.4678 32.3271 32.9367 33.6907 34.9867 35.3052 42.5412 43.2798 43.6136 43.8062 44.4545 44.6376 44.7485 44.7871 44.8420 44.9043 44.9309 44.9609 45.0061 45.0403 45.0486 45.1274 45.1627 45.2054 45.2974 45.3378 45.5029 45.5909 45.9755 46.6314 46.7684 47.3154 47.6179 48.6130 48.7700 49.2514 50.1802 50.2721 50.3839 50.7875 51.0137 62.0833 62.7578 63.5376 63.9561 64.9404 65.7535 65.8707 66.4630 68.4153 69.1835 69.4608 69.9642 70.2336 70.5558 71.2691 71.7567 72.2738 75.6515 76.5404 682.6891 683.7314 686.3270 687.2540 688.7832 690.7383 690.9221 691.9407 694.8807 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.829762 0.452136 0.453497 0.508223 0.448531 0.450669 -0.865211 0.451114 -0.901706 0.497750 0.454534 0.501250 -0.875783 0.482733 -0.851530 0.447368 -0.878505 0.470418 -0.867381 0.449123 0.468867 -0.888384 0.475794 0.453053 -0.884328 0.461225 0.461604 0.454702 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 8.8298 0.5479 0.5465 0.4918 0.5515 0.5493 8.8652 0.5489 8.9017 0.5022 0.5455 0.4988 8.8758 0.5173 8.8515 0.5526 8.8785 0.5296 8.8674 0.5509 0.5311 8.8884 0.5242 0.5469 8.8843 0.5388 0.5384 0.5453 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 -0.8298 0.4521 0.4535 0.5082 0.4485 0.4507 -0.8652 0.4511 -0.9017 0.4978 0.4545 0.5012 -0.8758 0.4827 -0.8515 0.4474 -0.8785 0.4704 -0.8674 0.4491 0.4689 -0.8884 0.4758 0.4531 -0.8843 0.4612 0.4616 0.4547 1.7093 0.7780 0.7766 0.7672 0.7819 0.7805 1.6943 0.7809 1.6754 0.7801 0.8063 0.7726 1.6834 0.7894 1.6917 0.7834 1.6948 0.7990 1.6889 0.7817 0.7997 1.6916 0.7951 0.7798 1.6874 0.8037 0.8046 0.8028 1.7093 0.7780 0.7766 0.7672 0.7819 0.7805 1.6943 0.7809 1.6754 0.7801 0.8063 0.7726 1.6834 0.7894 1.6917 0.7834 1.6948 0.7990 1.6889 0.7817 0.7997 1.6916 0.7951 0.7798 1.6874 0.8037 0.8046 0.8028 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.7774 0.7762 0.1449 0.5322 0.2320 0.7797 0.7790 0.7785 0.7019 0.1027 0.5600 0.5238 0.2163 0.1023 0.2462 0.6419 0.7824 0.1701 0.7165 0.6466 0.1326 0.1492 0.7797 0.6644 0.6217 0.7758 0.1099 0.7005 0.6929 0 1 0 2 0 13 3 8 3 12 4 12 5 16 6 7 6 10 6 25 8 9 8 11 9 18 10 16 11 24 12 13 14 15 14 22 14 27 16 17 16 20 17 21 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.009450313 -686.863727512087 -0.59406 -0.03903 -0.63309 0.06632 -0.83443 -0.76812 -0.07510 0.35489 0.27979 1.03396 2.62813 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 21 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-1.4754,-5.4239,1.0401;-1.3553,-6.0016,1.7969;-1.9906,-5.9192,.4007;.1203,-2.2553,.8131;1.1781,-3.973,.2879;-2.0949,2.7666,-.7464;.9288,2.9926,.939;.9478,3.4373,1.7894;.0033,-1.3046,1.1983;-.9324,-.9415,1.0204;-.0042,2.8788,.6924;.6941,-.6439,.7861;.2989,-3.5935,.2238;-.3377,-4.2833,.5177;1.8081,3.6925,-1.7132;2.7322,3.8578,-1.9141;-1.4512,2.1421,-.4007;-.8773,1.8824,-1.1582;-2.2469,-.2512,.6757;-2.8949,-.1616,1.3776;-2.0913,.6397,.2993;.488,1.4749,-2.1523;1.0384,2.3011,-2.1603;.4041,1.1633,-3.0565;1.5886,.3261,.1753;1.5742,1.1851,.6308;1.3335,.5302,-.7424;1.7175,3.7295,-.7494; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 573.8550515934 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 2.378e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.031 sec Total time needed 0.038 sec 1 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 5 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-1.4754,-5.4239,1.0401;-1.3553,-6.0016,1.7969;-1.9906,-5.9192,.4007;.1203,-2.2553,.8131;1.1781,-3.973,.2879;-2.0949,2.7666,-.7464;.9288,2.9926,.939;.9478,3.4373,1.7894;.0033,-1.3046,1.1983;-.9324,-.9415,1.0204;-.0042,2.8788,.6924;.6941,-.6439,.7861;.2989,-3.5935,.2238;-.3377,-4.2833,.5177;1.8081,3.6925,-1.7132;2.7322,3.8578,-1.9141;-1.4512,2.1421,-.4007;-.8773,1.8824,-1.1582;-2.2469,-.2512,.6757;-2.8949,-.1616,1.3776;-2.0913,.6397,.2993;.488,1.4749,-2.1523;1.0384,2.3011,-2.1603;.4041,1.1633,-3.0565;1.5886,.3261,.1753;1.5742,1.1851,.6308;1.3335,.5302,-.7424;1.7175,3.7295,-.7494; -686.92791166 573.85505159 -1260.78296325 -2078.03628243 817.25331918 -1369.66914430 682.74123265 2.00613216 45.000076129089 45.000076129089 90.000152258177 -45.142749379941 -4.022343808647 -49.165093188588 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 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0.7022 0.1019 0.5593 0.5244 0.2170 0.1019 0.2456 0.6421 0.7824 0.1704 0.7159 0.6464 0.1333 0.1491 0.7796 0.6637 0.6212 0.7757 0.1104 0.7013 0.6926 0 1 0 2 0 13 3 8 3 12 4 12 5 16 6 7 6 10 6 25 8 9 8 11 9 18 10 16 11 24 12 13 14 15 14 22 14 27 16 17 16 20 17 21 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.009449261 -686.863741047638 -0.59227 -0.04091 -0.63317 0.06297 -0.83293 -0.76996 -0.07053 0.35429 0.28376 1.03647 2.63450 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 21 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-1.4828,-5.4371,1.0335;-1.3696,-6.0095,1.7955;-1.9869,-5.9396,.389;.1211,-2.2576,.8189;1.1729,-3.9825,.3033;-2.0967,2.7607,-.7478;.9317,3.002,.9357;.9507,3.4503,1.7843;.0071,-1.3056,1.2012;-.929,-.9404,1.0253;-.0011,2.8829,.6916;.6954,-.6475,.784;.295,-3.5999,.2351;-.3452,-4.2891,.5236;1.8038,3.6999,-1.7126;2.7264,3.8695,-1.9131;-1.4497,2.1397,-.4028;-.8743,1.8837,-1.1605;-2.2385,-.2498,.6785;-2.8851,-.1573,1.3819;-2.0809,.6405,.3005;.491,1.4802,-2.1544;1.0379,2.3089,-2.1624;.4078,1.1677,-3.0586;1.5859,.326,.1695;1.5737,1.1834,.6277;1.3306,.533,-.7476;1.7126,3.735,-.7486; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 573.6525357910 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 2.379e-02 Time for diagonalization 0.006 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 0.021 sec 1 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 5 143.9946 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0.1004 0.5581 0.5255 0.2180 0.1012 0.2446 0.6423 0.7824 0.1707 0.7148 0.6460 0.1343 0.1494 0.7796 0.6625 0.6206 0.7756 0.1109 0.7029 0.6918 0 1 0 2 0 13 3 8 3 12 4 12 5 16 6 7 6 10 6 25 8 9 8 11 9 18 10 16 11 24 12 13 14 15 14 22 14 27 16 17 16 20 17 21 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.009446764 -686.863757928114 -0.59595 -0.04290 -0.63886 0.06232 -0.83260 -0.77028 -0.06526 0.35388 0.28862 1.04153 2.64735 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 21 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-1.4941,-5.4605,1.0212;-1.3966,-6.0239,1.7924;-1.9801,-5.9723,.3687;.1237,-2.2621,.8293;1.1649,-3.9996,.3311;-2.0999,2.7516,-.7518;.9354,3.0132,.9297;.9565,3.4718,1.773;.0125,-1.3075,1.2049;-.9238,-.9405,1.0285;.0021,2.8949,.6887;.698,-.6536,.7812;.2897,-3.6115,.2555;-.3572,-4.2993,.5336;1.7941,3.7151,-1.7123;2.7149,3.8911,-1.913;-1.4476,2.1367,-.4056;-.8708,1.884,-1.1636;-2.2263,-.246,.6865;-2.8701,-.1471,1.392;-2.068,.6421,.3019;.4943,1.489,-2.157;1.0426,2.317,-2.1616;.414,1.1793,-3.0626;1.584,.3247,.1602;1.5797,1.1795,.6229;1.3284,.5378,-.7558;1.7033,3.7436,-.7477; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 573.2445325805 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 2.386e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.032 sec Total time needed 0.048 sec 1 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 5 143.9946 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0.2426 0.6426 0.7826 0.1717 0.7132 0.6456 0.1357 0.1496 0.7795 0.6608 0.6199 0.7755 0.1116 0.7054 0.6910 0 1 0 2 0 13 3 8 3 12 4 12 5 16 6 7 6 10 8 9 8 11 9 18 11 24 12 13 14 15 14 22 14 27 16 17 16 20 17 21 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.009438818 -686.863767949472 -0.59202 -0.04756 -0.63958 0.06760 -0.83537 -0.76777 -0.06379 0.35690 0.29311 1.04137 2.64694 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 21 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-1.4944,-5.4649,1.0184;-1.4022,-6.0276,1.7905;-1.98,-5.9749,.3656;.122,-2.2631,.8298;1.1645,-4.002,.3364;-2.1002,2.7508,-.755;.9361,3.0145,.9278;.9576,3.4749,1.77;.0133,-1.308,1.2048;-.9228,-.9393,1.0309;.0024,2.8954,.6884;.6995,-.6552,.7806;.2897,-3.6138,.2591;-.3575,-4.3015,.536;1.7923,3.7185,-1.7128;2.7134,3.8944,-1.9135;-1.448,2.1371,-.4065;-.8707,1.8826,-1.1634;-2.2257,-.2449,.6887;-2.8691,-.1449,1.3941;-2.068,.6426,.3027;.4959,1.4896,-2.1564;1.0398,2.3205,-2.1614;.4151,1.1823,-3.0627;1.5865,.3237,.1597;1.5822,1.1782,.6227;1.3301,.537,-.7559;1.7017,3.7457,-.7482; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 573.1096124861 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 2.388e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.015 sec Total time needed 0.022 sec 1 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 5 143.9946 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0.6427 0.7826 0.1717 0.7130 0.6457 0.1357 0.1496 0.7795 0.6609 0.6200 0.7756 0.1114 0.7059 0.6910 0 1 0 2 0 13 3 8 3 12 4 12 5 16 6 7 6 10 8 9 8 11 9 18 11 24 12 13 14 15 14 22 14 27 16 17 16 20 17 21 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.009434882 -686.863777393615 -0.60186 -0.04647 -0.64834 0.07160 -0.83796 -0.76637 -0.06295 0.35809 0.29515 1.04631 2.65951 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 21 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-1.4961,-5.4707,1.0142;-1.4125,-6.0352,1.7848;-1.9774,-5.977,.3577;.1221,-2.2652,.8318;1.1642,-4.0064,.3463;-2.1008,2.7524,-.7605;.9371,3.0162,.9232;.9579,3.4776,1.7646;.0131,-1.3088,1.2031;-.9225,-.9397,1.0294;.003,2.8942,.6859;.7023,-.6565,.782;.2903,-3.6179,.2664;-.3574,-4.3052,.5406;1.7875,3.7256,-1.7161;2.7098,3.9007,-1.9163;-1.4509,2.1379,-.4089;-.8701,1.8842,-1.1633;-2.2287,-.2421,.6946;-2.8698,-.1412,1.4015;-2.0721,.6451,.3085;.4986,1.4895,-2.1548;1.0379,2.3233,-2.1595;.4176,1.1876,-3.0628;1.5949,.3205,.1613;1.5905,1.1753,.6226;1.3377,.533,-.754;1.6974,3.7505,-.7513; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 572.7247395101 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 2.394e-02 Time for diagonalization 0.007 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.023 sec Total time needed 0.030 sec 1 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 5 143.9946 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-19.4613 -19.3661 -17.0797 -16.8657 -16.3496 -15.9715 -15.8783 -15.5864 -15.3398 -14.9570 -14.7390 -14.0391 -13.9152 -13.8332 -13.7706 -13.6965 -13.6212 -13.4743 -13.3695 -0.8604 -0.0175 0.4298 0.7807 0.9935 1.2234 1.4123 2.2552 2.5214 3.5788 3.7790 4.1680 4.2238 4.8206 5.2294 5.6771 5.9437 6.9517 7.4523 17.3986 17.8786 18.4345 19.0110 19.7731 19.9071 20.2826 20.3255 20.7286 21.0710 21.3879 21.5302 22.1669 22.4560 22.5373 22.8798 23.0427 23.2115 23.5296 23.6368 23.7728 24.0299 24.6243 24.8209 25.5328 25.8164 26.2063 26.8726 27.5430 27.9692 28.3124 28.4361 28.5522 29.0016 29.0730 29.2719 29.5103 29.8292 30.3072 30.6607 31.4089 32.3402 32.9303 33.6553 34.9584 35.2977 42.5392 43.2684 43.5955 43.7934 44.4528 44.6368 44.7434 44.7827 44.8385 44.8992 44.9210 44.9682 45.0289 45.0403 45.0764 45.1330 45.1751 45.2124 45.3256 45.3594 45.5342 45.5928 45.9741 46.6235 46.7646 47.3373 47.6154 48.5803 48.7814 49.2667 50.1918 50.2816 50.3989 50.7573 51.0080 62.1061 62.7784 63.6057 63.8642 64.9846 65.7154 65.8973 66.4661 68.4178 69.2073 69.5077 69.9936 70.1816 70.5739 71.3470 71.8108 72.2676 75.6599 76.4177 682.6887 683.7333 686.3063 687.3217 688.7549 690.7697 690.8885 691.9468 694.8396 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.830278 0.451990 0.453401 0.509131 0.448413 0.450693 -0.864193 0.450968 -0.901666 0.498564 0.453899 0.501585 -0.876473 0.483226 -0.852716 0.446905 -0.878924 0.470546 -0.868081 0.449232 0.469639 -0.888489 0.475614 0.453000 -0.883255 0.459912 0.462406 0.454949 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 8.8303 0.5480 0.5466 0.4909 0.5516 0.5493 8.8642 0.5490 8.9017 0.5014 0.5461 0.4984 8.8765 0.5168 8.8527 0.5531 8.8789 0.5295 8.8681 0.5508 0.5304 8.8885 0.5244 0.5470 8.8833 0.5401 0.5376 0.5451 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 -0.8303 0.4520 0.4534 0.5091 0.4484 0.4507 -0.8642 0.4510 -0.9017 0.4986 0.4539 0.5016 -0.8765 0.4832 -0.8527 0.4469 -0.8789 0.4705 -0.8681 0.4492 0.4696 -0.8885 0.4756 0.4530 -0.8833 0.4599 0.4624 0.4549 1.7084 0.7782 0.7768 0.7666 0.7819 0.7805 1.6945 0.7810 1.6760 0.7789 0.8064 0.7728 1.6826 0.7891 1.6908 0.7838 1.6942 0.7989 1.6886 0.7816 0.7994 1.6918 0.7955 0.7798 1.6878 0.8034 0.8040 0.8034 1.7084 0.7782 0.7768 0.7666 0.7819 0.7805 1.6945 0.7810 1.6760 0.7789 0.8064 0.7728 1.6826 0.7891 1.6908 0.7838 1.6942 0.7989 1.6886 0.7816 0.7994 1.6918 0.7955 0.7798 1.6878 0.8034 0.8040 0.8034 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.7775 0.7763 0.1438 0.5329 0.2304 0.7798 0.7790 0.7787 0.7045 0.5567 0.5276 0.2185 0.2426 0.6428 0.7828 0.1720 0.7128 0.6460 0.1351 0.1497 0.7795 0.6616 0.6204 0.7759 0.1106 0.7068 0.6917 0 1 0 2 0 13 3 8 3 12 4 12 5 16 6 7 6 10 8 9 8 11 9 18 11 24 12 13 14 15 14 22 14 27 16 17 16 20 17 21 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.009422307 -686.863784357799 -0.60188 -0.04476 -0.64664 0.07582 -0.84677 -0.77096 -0.06283 0.36188 0.29905 1.04973 2.66821 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 21 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-1.5012,-5.4791,1.0081;-1.4265,-6.0408,1.7825;-1.9715,-5.9898,.3455;.1198,-2.2676,.8359;1.1623,-4.0125,.3604;-2.1007,2.7502,-.7618;.9382,3.0202,.9202;.9597,3.4845,1.7601;.0151,-1.3095,1.2039;-.9204,-.9381,1.0338;.0041,2.8982,.6837;.7043,-.6602,.7788;.2893,-3.6225,.2757;-.3612,-4.3095,.5446;1.7831,3.7323,-1.7176;2.7048,3.9096,-1.9178;-1.4495,2.1372,-.4097;-.8694,1.8825,-1.1643;-2.2258,-.2404,.6994;-2.8646,-.136,1.4081;-2.0701,.6449,.3081;.5011,1.4926,-2.1558;1.037,2.3288,-2.1608;.4198,1.1909,-3.0639;1.5971,.3191,.1593;1.5956,1.173,.622;1.3401,.534,-.7555;1.6932,3.7555,-.7527; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 572.4618320755 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 2.399e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.036 sec Total time needed 0.043 sec 1 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 5 143.9946 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ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 572.4618320755 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 2.399e-02 Time for diagonalization 0.019 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.022 sec Total time needed 0.054 sec 1 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 5 143.9946 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