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:-1.5773,.0369,1.5063;-2.1369,.3087,.7278;-2.1725,-.355,2.1515;1.2324,1.9894,1.1572;-.0537,-2.547,.096;.1367,-4.8402,.7331;-2.8458,.601,-.7076;-3.1874,1.4717,-.9244;1.9123,1.894,.3945;2.2708,.9286,.3885;-2.2137,.3605,-1.4059;1.4457,2.0659,-.5035;.1322,-1.5839,.0404;-.4602,-1.1394,.6822;.2033,1.9446,2.2394;-.5289,1.3131,2.0736;-.4283,-4.2154,.2748;-.9786,-4.7321,-.3174;2.5864,-.5196,.2792;3.182,-.912,.9211;1.7592,-1.0514,.2496;-.5742,-.2056,-2.1614;-.5686,-.7075,-2.9805;-.2716,-.813,-1.4433;.6724,2.1783,-1.7793;1.1277,2.5558,-2.5359;.2643,1.3303,-2.0585;-.1608,2.753,2.6048; 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 607.5225229724 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 2.552e-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 0.178 sec Total time needed 0.486 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:-1.5773,.0369,1.5063;-2.1369,.3087,.7278;-2.1725,-.355,2.1515;1.2324,1.9894,1.1572;-.0537,-2.547,.096;.1367,-4.8402,.7331;-2.8458,.601,-.7076;-3.1874,1.4717,-.9244;1.9123,1.894,.3945;2.2708,.9286,.3885;-2.2137,.3605,-1.4059;1.4457,2.0659,-.5035;.1322,-1.5839,.0404;-.4602,-1.1394,.6822;.2033,1.9446,2.2394;-.5289,1.3131,2.0736;-.4283,-4.2154,.2748;-.9786,-4.7321,-.3174;2.5864,-.5196,.2792;3.182,-.912,.9211;1.7592,-1.0514,.2496;-.5742,-.2056,-2.1614;-.5686,-.7075,-2.9805;-.2716,-.813,-1.4433;.6724,2.1783,-1.7793;1.1277,2.5558,-2.5359;.2643,1.3303,-2.0585;-.1608,2.753,2.6048; -686.93495225 607.52252297 -1294.45747523 -2144.69104235 850.23356712 -1369.66835910 682.73340684 2.00615401 45.000067172773 45.000067172773 90.000134345547 -45.146560598631 -4.026766721879 -49.173327320510 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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-19.8667 -19.6254 -17.2840 -17.1886 -16.5793 -16.3977 -15.8502 -15.6458 -15.4122 -15.3529 -15.0001 -14.1971 -14.0683 -13.9983 -13.9239 -13.8784 -13.8319 -13.7899 -13.6002 -0.9390 -0.1048 0.1893 0.4563 0.8192 1.1265 1.2498 2.2070 2.4845 3.3686 3.8847 4.2075 4.8533 5.3361 5.4274 5.9057 6.0485 6.7860 6.9741 17.6267 17.7334 18.2205 19.0493 19.5845 19.7035 19.8411 20.0987 20.1681 20.6482 20.9453 21.1910 21.7429 22.3048 22.4107 22.4463 22.8415 23.0533 23.2200 23.5136 23.6955 24.0889 24.3848 24.7758 25.2559 26.0555 26.6650 27.2058 27.3035 27.7178 27.7684 28.3262 28.7200 28.9081 29.0317 29.7007 29.8807 30.0436 30.3843 30.5350 31.3029 31.6504 33.1371 34.1596 35.0732 35.6583 42.4416 43.3541 43.4143 43.6497 44.3607 44.4405 44.5124 44.5673 44.6590 44.6805 44.7534 44.7904 44.8018 44.8335 44.9268 44.9643 45.0048 45.0216 45.0661 45.1388 45.3061 45.3853 45.5675 46.3924 46.6510 46.7842 47.9957 48.4074 48.8555 49.2497 49.7206 50.1751 50.3829 50.5573 50.9243 61.8010 63.8913 64.7499 65.3994 65.7238 65.9250 66.4268 67.1436 68.8603 69.1303 69.2368 69.6573 70.1359 70.8492 71.3128 72.1245 72.5270 75.5285 75.7418 682.6270 684.6031 686.5188 687.5434 689.2164 690.8045 691.4363 692.6381 694.3913 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 -0.887486 0.477860 0.452427 0.502989 0.481287 0.453077 -0.859397 0.445963 -0.884921 0.500282 0.458785 0.500752 -0.926205 0.463929 -0.875232 0.473725 -0.833782 0.452935 -0.873117 0.452886 0.473939 -0.881884 0.451799 0.472412 -0.873845 0.455159 0.471618 0.454042 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 8.8875 0.5221 0.5476 0.4970 0.5187 0.5469 8.8594 0.5540 8.8849 0.4997 0.5412 0.4992 8.9262 0.5361 8.8752 0.5263 8.8338 0.5471 8.8731 0.5471 0.5261 8.8819 0.5482 0.5276 8.8738 0.5448 0.5284 0.5460 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 -0.8875 0.4779 0.4524 0.5030 0.4813 0.4531 -0.8594 0.4460 -0.8849 0.5003 0.4588 0.5008 -0.9262 0.4639 -0.8752 0.4737 -0.8338 0.4529 -0.8731 0.4529 0.4739 -0.8819 0.4518 0.4724 -0.8738 0.4552 0.4716 0.4540 1.6964 0.7954 0.7786 0.7735 0.7939 0.7773 1.6873 0.7844 1.7007 0.7758 0.8040 0.7751 1.6687 0.8044 1.6813 0.7956 1.7049 0.7775 1.6856 0.7794 0.7949 1.6942 0.7800 0.7976 1.6838 0.7772 0.7978 0.7785 1.6964 0.7954 0.7786 0.7735 0.7939 0.7773 1.6873 0.7844 1.7007 0.7758 0.8040 0.7751 1.6687 0.8044 1.6813 0.7956 1.7049 0.7775 1.6856 0.7794 0.7949 1.6942 0.7800 0.7976 1.6838 0.7772 0.7978 0.7785 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6103 0.7768 0.1340 0.1376 0.1820 0.5474 0.2229 0.6495 0.1415 0.7766 0.7832 0.6959 0.5436 0.5499 0.2298 0.1065 0.2228 0.6674 0.1423 0.1561 0.6542 0.7750 0.7767 0.7760 0.6487 0.7774 0.6384 0.1369 0.7746 0.6565 0 1 0 2 0 13 0 15 1 6 3 8 3 14 4 12 4 16 5 16 6 7 6 10 8 9 8 11 9 18 10 21 11 24 12 13 12 20 12 23 14 15 14 27 16 17 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.009995805 -686.868431983707 -1.22850 0.67447 -0.55403 -1.89886 0.58257 -1.31629 -0.46855 0.16614 -0.30240 1.45980 3.71051 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:-1.5783,.0371,1.5058;-2.1382,.312,.7285;-2.173,-.354,2.1518;1.2328,1.9879,1.1587;-.0525,-2.5477,.0962;.1348,-4.8423,.7316;-2.8479,.6,-.7065;-3.1941,1.468,-.924;1.9117,1.8937,.3947;2.2716,.9288,.3881;-2.2138,.3644,-1.4044;1.4449,2.0663,-.5027;.1338,-1.5848,.0397;-.4568,-1.1397,.6822;.2038,1.9437,2.2399;-.5282,1.312,2.0743;-.4288,-4.2154,.2734;-.9821,-4.731,-.3169;2.5895,-.5191,.2804;3.184,-.9098,.9244;1.7623,-1.0508,.2517;-.5749,-.2067,-2.1627;-.5704,-.7075,-2.9823;-.2663,-.8125,-1.4462;.6727,2.1792,-1.7803;1.1306,2.5517,-2.5377;.261,1.3328,-2.0573;-.1615,2.7535,2.602; 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 607.3670638841 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 2.551e-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 0.035 sec Total time needed 0.176 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:-1.5783,.0371,1.5058;-2.1382,.312,.7285;-2.173,-.354,2.1518;1.2328,1.9879,1.1587;-.0525,-2.5477,.0962;.1348,-4.8423,.7316;-2.8479,.6,-.7065;-3.1941,1.468,-.924;1.9117,1.8937,.3947;2.2716,.9288,.3881;-2.2138,.3644,-1.4044;1.4449,2.0663,-.5027;.1338,-1.5848,.0397;-.4568,-1.1397,.6822;.2038,1.9437,2.2399;-.5282,1.312,2.0743;-.4288,-4.2154,.2734;-.9821,-4.731,-.3169;2.5895,-.5191,.2804;3.184,-.9098,.9244;1.7623,-1.0508,.2517;-.5749,-.2067,-2.1627;-.5704,-.7075,-2.9823;-.2663,-.8125,-1.4462;.6727,2.1792,-1.7803;1.1306,2.5517,-2.5377;.261,1.3328,-2.0573;-.1615,2.7535,2.602; -686.93491248 607.36706388 -1294.30197636 -2144.37941616 850.07743980 -1369.66903708 682.73412461 2.00615289 45.000068334894 45.000068334894 90.000136669788 -45.146640693996 -4.026686750651 -49.173327444647 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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67.1282 68.8509 69.1303 69.2428 69.6613 70.1216 70.8508 71.3080 72.1302 72.5430 75.5382 75.7346 682.6302 684.5979 686.5173 687.5332 689.2148 690.7928 691.4325 692.6225 694.3886 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 -0.887575 0.477869 0.452364 0.503028 0.481340 0.453037 -0.859189 0.445863 -0.885014 0.500259 0.458751 0.500765 -0.926129 0.463780 -0.875128 0.473648 -0.833798 0.452940 -0.872825 0.452936 0.473728 -0.881879 0.451840 0.472472 -0.873730 0.455167 0.471413 0.454067 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 8.8876 0.5221 0.5476 0.4970 0.5187 0.5470 8.8592 0.5541 8.8850 0.4997 0.5412 0.4992 8.9261 0.5362 8.8751 0.5264 8.8338 0.5471 8.8728 0.5471 0.5263 8.8819 0.5482 0.5275 8.8737 0.5448 0.5286 0.5459 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 -0.8876 0.4779 0.4524 0.5030 0.4813 0.4530 -0.8592 0.4459 -0.8850 0.5003 0.4588 0.5008 -0.9261 0.4638 -0.8751 0.4736 -0.8338 0.4529 -0.8728 0.4529 0.4737 -0.8819 0.4518 0.4725 -0.8737 0.4552 0.4714 0.4541 1.6961 0.7954 0.7786 0.7734 0.7938 0.7773 1.6875 0.7845 1.7006 0.7758 0.8039 0.7752 1.6686 0.8045 1.6815 0.7958 1.7048 0.7775 1.6860 0.7794 0.7951 1.6941 0.7800 0.7975 1.6839 0.7772 0.7981 0.7784 1.6961 0.7954 0.7786 0.7734 0.7938 0.7773 1.6875 0.7845 1.7006 0.7758 0.8039 0.7752 1.6686 0.8045 1.6815 0.7958 1.7048 0.7775 1.6860 0.7794 0.7951 1.6941 0.7800 0.7975 1.6839 0.7772 0.7981 0.7784 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.6104 0.7768 0.1334 0.1378 0.1819 0.5470 0.2232 0.6495 0.1414 0.7767 0.7833 0.6962 0.5435 0.5501 0.2299 0.1061 0.2225 0.6681 0.1422 0.1555 0.6540 0.7749 0.7767 0.7760 0.6490 0.7774 0.6389 0.1368 0.7746 0.6569 0 1 0 2 0 13 0 15 1 6 3 8 3 14 4 12 4 16 5 16 6 7 6 10 8 9 8 11 9 18 10 21 11 24 12 13 12 20 12 23 14 15 14 27 16 17 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.009990450 -686.868450540876 -1.23011 0.67480 -0.55531 -1.89241 0.58214 -1.31027 -0.46349 0.16541 -0.29808 1.45397 3.69569 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:-1.5804,.0405,1.5068;-2.143,.3129,.7306;-2.1709,-.3524,2.1555;1.2306,1.9854,1.1604;-.0466,-2.5487,.095;.1288,-4.8483,.726;-2.8526,.5987,-.703;-3.2107,1.4596,-.9261;1.9097,1.8935,.3958;2.2735,.9299,.3898;-2.2181,.3677,-1.4015;1.4457,2.0664,-.5017;.1416,-1.5861,.0398;-.4515,-1.1407,.6785;.2059,1.9417,2.2422;-.527,1.3112,2.0755;-.4307,-4.2147,.2702;-.9932,-4.7259,-.3154;2.5997,-.5164,.2856;3.1907,-.9031,.9357;1.7748,-1.0507,.2547;-.574,-.2074,-2.1664;-.5767,-.7053,-2.9876;-.269,-.816,-1.4522;.674,2.1819,-1.7833;1.1386,2.5437,-2.5416;.2591,1.3372,-2.0561;-.1616,2.7552,2.5952; 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 606.8776214352 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 2.546e-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 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:-1.5804,.0405,1.5068;-2.143,.3129,.7306;-2.1709,-.3524,2.1555;1.2306,1.9854,1.1604;-.0466,-2.5487,.095;.1288,-4.8483,.726;-2.8526,.5987,-.703;-3.2107,1.4596,-.9261;1.9097,1.8935,.3958;2.2735,.9299,.3898;-2.2181,.3677,-1.4015;1.4457,2.0664,-.5017;.1416,-1.5861,.0398;-.4515,-1.1407,.6785;.2059,1.9417,2.2422;-.527,1.3112,2.0755;-.4307,-4.2147,.2702;-.9932,-4.7259,-.3154;2.5997,-.5164,.2856;3.1907,-.9031,.9357;1.7748,-1.0507,.2547;-.574,-.2074,-2.1664;-.5767,-.7053,-2.9876;-.269,-.816,-1.4522;.674,2.1819,-1.7833;1.1386,2.5437,-2.5416;.2591,1.3372,-2.0561;-.1616,2.7552,2.5952; -686.93475560 606.87762144 -1293.81237704 -2143.40576815 849.59339111 -1369.67134094 682.73658534 2.00614903 45.000071841986 45.000071841986 90.000143683972 -45.146752339755 -4.026426240523 -49.173178580278 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 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-19.8606 -19.6313 -17.2758 -17.1713 -16.5772 -16.3940 -15.8547 -15.6504 -15.4137 -15.3527 -15.0060 -14.1923 -14.0560 -13.9888 -13.9206 -13.8772 -13.8396 -13.7881 -13.6164 -0.9395 -0.1058 0.1899 0.4501 0.8139 1.1279 1.2520 2.2030 2.4732 3.3632 3.8606 4.2070 4.8491 5.3126 5.4106 5.9083 6.0562 6.7752 6.9827 17.6578 17.7413 18.2242 19.0638 19.5937 19.6915 19.8595 20.1015 20.1614 20.6571 20.9382 21.1795 21.7603 22.3118 22.4338 22.4625 22.8330 23.0552 23.2250 23.5282 23.7037 24.0880 24.3988 24.7780 25.2458 26.0416 26.6138 27.1802 27.3201 27.6944 27.7756 28.3531 28.7009 28.9022 29.0335 29.7046 29.8691 30.0425 30.3854 30.5238 31.2625 31.6291 33.1064 34.1533 35.0997 35.6660 42.4340 43.3451 43.4093 43.6365 44.3726 44.4700 44.5351 44.5767 44.6687 44.6732 44.7513 44.7926 44.8067 44.8364 44.9134 44.9605 44.9849 45.0034 45.0589 45.1346 45.2966 45.3985 45.5629 46.3942 46.6383 46.7905 47.9754 48.4103 48.8669 49.2405 49.7529 50.1796 50.4093 50.6113 50.9581 61.7815 63.8594 64.7149 65.3765 65.6728 65.9055 66.3878 67.1006 68.8303 69.1394 69.2260 69.6671 70.1063 70.7993 71.3140 72.1486 72.5635 75.5541 75.7317 682.6254 684.5881 686.5073 687.5077 689.2093 690.7655 691.4357 692.5795 694.3888 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 -0.887673 0.478193 0.452089 0.503017 0.481142 0.452980 -0.859254 0.446277 -0.885396 0.500308 0.458293 0.500701 -0.925335 0.462934 -0.874567 0.473716 -0.833715 0.452739 -0.872060 0.452991 0.473632 -0.881772 0.451864 0.472014 -0.873228 0.454949 0.471178 0.453982 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 8.8877 0.5218 0.5479 0.4970 0.5189 0.5470 8.8593 0.5537 8.8854 0.4997 0.5417 0.4993 8.9253 0.5371 8.8746 0.5263 8.8337 0.5473 8.8721 0.5470 0.5264 8.8818 0.5481 0.5280 8.8732 0.5451 0.5288 0.5460 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 -0.8877 0.4782 0.4521 0.5030 0.4811 0.4530 -0.8593 0.4463 -0.8854 0.5003 0.4583 0.5007 -0.9253 0.4629 -0.8746 0.4737 -0.8337 0.4527 -0.8721 0.4530 0.4736 -0.8818 0.4519 0.4720 -0.8732 0.4549 0.4712 0.4540 1.6956 0.7948 0.7788 0.7734 0.7939 0.7774 1.6871 0.7841 1.6997 0.7758 0.8042 0.7756 1.6691 0.8052 1.6824 0.7958 1.7048 0.7776 1.6871 0.7793 0.7952 1.6934 0.7800 0.7981 1.6847 0.7773 0.7983 0.7785 1.6956 0.7948 0.7788 0.7734 0.7939 0.7774 1.6871 0.7841 1.6997 0.7758 0.8042 0.7756 1.6691 0.8052 1.6824 0.7958 1.7048 0.7776 1.6871 0.7793 0.7952 1.6934 0.7800 0.7981 1.6847 0.7773 0.7983 0.7785 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.6107 0.7770 0.1320 0.1384 0.1810 0.5457 0.2244 0.6500 0.1411 0.7768 0.7830 0.6973 0.5432 0.5510 0.2301 0.1054 0.2221 0.6703 0.1413 0.1546 0.6536 0.7751 0.7768 0.7760 0.6501 0.7774 0.6404 0.1359 0.7749 0.6581 0 1 0 2 0 13 0 15 1 6 3 8 3 14 4 12 4 16 5 16 6 7 6 10 8 9 8 11 9 18 10 21 11 24 12 13 12 20 12 23 14 15 14 27 16 17 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.009971493 -686.868470347415 -1.25975 0.67968 -0.58007 -1.90282 0.58683 -1.31600 -0.47201 0.16857 -0.30344 1.46983 3.73601 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:-1.5801,.0417,1.508;-2.1433,.3132,.7321;-2.1696,-.3517,2.1572;1.229,1.9845,1.1611;-.0436,-2.5489,.0945;.1257,-4.8506,.7218;-2.8553,.597,-.7011;-3.2202,1.4549,-.9268;1.909,1.8935,.3965;2.2747,.9306,.3908;-2.2227,.3662,-1.4013;1.446,2.0665,-.5011;.1446,-1.5864,.0393;-.4479,-1.1417,.6785;.2065,1.9409,2.2432;-.5272,1.3116,2.0747;-.4332,-4.2145,.2695;-.9996,-4.7229,-.3149;2.6043,-.5151,.2885;3.1931,-.8999,.9417;1.7806,-1.0508,.2549;-.577,-.2068,-2.1672;-.5796,-.7037,-2.989;-.2653,-.8141,-1.4549;.6752,2.1822,-1.7851;1.1428,2.5415,-2.5429;.2615,1.3368,-2.0579;-.1613,2.7557,2.5924; 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 606.6610898967 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 2.546e-02 Time for diagonalization 0.008 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.039 sec Total time needed 0.049 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:-1.5801,.0417,1.508;-2.1433,.3132,.7321;-2.1696,-.3517,2.1572;1.229,1.9845,1.1611;-.0436,-2.5489,.0945;.1257,-4.8506,.7218;-2.8553,.597,-.7011;-3.2202,1.4549,-.9268;1.909,1.8935,.3965;2.2747,.9306,.3908;-2.2227,.3662,-1.4013;1.446,2.0665,-.5011;.1446,-1.5864,.0393;-.4479,-1.1417,.6785;.2065,1.9409,2.2432;-.5272,1.3116,2.0747;-.4332,-4.2145,.2695;-.9996,-4.7229,-.3149;2.6043,-.5151,.2885;3.1931,-.8999,.9417;1.7806,-1.0508,.2549;-.577,-.2068,-2.1672;-.5796,-.7037,-2.989;-.2653,-.8141,-1.4549;.6752,2.1822,-1.7851;1.1428,2.5415,-2.5429;.2615,1.3368,-2.0579;-.1613,2.7557,2.5924; -686.93470586 606.66108990 -1293.59579576 -2142.97674464 849.38094888 -1369.66997450 682.73526865 2.00615090 45.000072933135 45.000072933135 90.000145866270 -45.146512924460 -4.026307518060 -49.172820442521 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 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0.6975 0.5433 0.5514 0.2301 0.1050 0.2219 0.6712 0.1409 0.1540 0.6532 0.7751 0.7769 0.7759 0.6506 0.7775 0.6411 0.1359 0.7751 0.6585 0 1 0 2 0 13 0 15 1 6 3 8 3 14 4 12 4 16 5 16 6 7 6 10 8 9 8 11 9 18 10 21 11 24 12 13 12 20 12 23 14 15 14 27 16 17 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.009963182 -686.868479368640 -1.26172 0.67970 -0.58202 -1.90474 0.58768 -1.31706 -0.48188 0.17120 -0.31067 1.47306 3.74422 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:-1.5778,.043,1.5094;-2.1418,.3135,.7341;-2.1668,-.3502,2.1591;1.2272,1.9837,1.1626;-.0394,-2.5481,.0923;.1202,-4.8528,.7145;-2.8612,.5904,-.6995;-3.2356,1.4451,-.9256;1.909,1.893,.3982;2.2773,.9313,.3932;-2.2284,.3625,-1.4005;1.4473,2.0659,-.4996;.1504,-1.586,.0372;-.4403,-1.1424,.6788;.2061,1.9408,2.2429;-.5273,1.3106,2.0739;-.439,-4.2134,.269;-1.0107,-4.7168,-.3145;2.6114,-.5135,.293;3.1982,-.8945,.95;1.7884,-1.0501,.2593;-.5805,-.2047,-2.1689;-.5825,-.7019,-2.9906;-.2673,-.8118,-1.4574;.6801,2.1816,-1.788;1.1503,2.5396,-2.5449;.2618,1.3384,-2.0633;-.1624,2.7565,2.5878; 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 606.3610960250 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 2.543e-02 Time for diagonalization 0.008 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 0.063 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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0.7829 0.6977 0.5433 0.5521 0.2301 0.1048 0.2213 0.6725 0.1405 0.1535 0.6522 0.7750 0.7770 0.7759 0.6513 0.7776 0.6419 0.1355 0.7752 0.6589 0 1 0 2 0 13 0 15 1 6 3 8 3 14 4 12 4 16 5 16 6 7 6 10 8 9 8 11 9 18 10 21 11 24 12 13 12 20 12 23 14 15 14 27 16 17 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.009951716 -686.868485879235 -1.27386 0.68131 -0.59255 -1.90125 0.58690 -1.31435 -0.48618 0.17479 -0.31139 1.47499 3.74913 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:-1.5754,.0446,1.5103;-2.1422,.3092,.7354;-2.162,-.3498,2.1617;1.2256,1.9839,1.1627;-.0371,-2.5461,.0895;.1159,-4.8542,.7075;-2.8659,.583,-.6985;-3.2466,1.435,-.9228;1.9096,1.8931,.3995;2.2796,.9322,.3959;-2.2324,.3594,-1.4003;1.4498,2.0644,-.4993;.1552,-1.5845,.0362;-.4364,-1.1419,.6773;.2051,1.9419,2.241;-.5277,1.3104,2.0722;-.4443,-4.211,.2685;-1.0217,-4.7095,-.3135;2.6171,-.5123,.2976;3.2009,-.8919,.9581;1.7957,-1.0507,.258;-.5835,-.2027,-2.1693;-.5846,-.7011,-2.9904;-.2659,-.8081,-1.4583;.6837,2.1809,-1.7894;1.1554,2.5382,-2.5457;.2627,1.3392,-2.0654;-.1639,2.7582,2.5838; 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 606.2300502423 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 2.539e-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 0.026 sec Total time needed 0.034 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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65.8648 66.3396 66.9809 68.8634 69.1380 69.1700 69.6437 70.1107 70.7591 71.2485 72.0887 72.5017 75.5331 75.7701 682.6170 684.5648 686.4852 687.4710 689.2016 690.7163 691.4425 692.4938 694.4039 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 -0.887610 0.478172 0.452229 0.503055 0.480617 0.453001 -0.859593 0.446273 -0.885804 0.500280 0.458441 0.500408 -0.923969 0.462139 -0.874684 0.474339 -0.833888 0.452520 -0.871187 0.453143 0.473329 -0.880730 0.451642 0.471334 -0.872743 0.454571 0.470622 0.454091 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 8.8876 0.5218 0.5478 0.4969 0.5194 0.5470 8.8596 0.5537 8.8858 0.4997 0.5416 0.4996 8.9240 0.5379 8.8747 0.5257 8.8339 0.5475 8.8712 0.5469 0.5267 8.8807 0.5484 0.5287 8.8727 0.5454 0.5294 0.5459 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 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0.6977 0.5435 0.5524 0.2299 0.1047 0.2211 0.6732 0.1399 0.1534 0.6515 0.7749 0.7771 0.7758 0.6518 0.7776 0.6424 0.1354 0.7752 0.6591 0 1 0 2 0 13 0 15 1 6 3 8 3 14 4 12 4 16 5 16 6 7 6 10 8 9 8 11 9 18 10 21 11 24 12 13 12 20 12 23 14 15 14 27 16 17 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.009946465 -686.868487905323 -1.28167 0.68160 -0.60007 -1.90570 0.58822 -1.31748 -0.49285 0.17769 -0.31516 1.48161 3.76594 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:-1.573,.0432,1.5103;-2.1416,.3063,.7362;-2.1584,-.3512,2.1629;1.2263,1.9841,1.1631;-.0353,-2.544,.0878;.1121,-4.8528,.7028;-2.8682,.575,-.6974;-3.2518,1.4254,-.9201;1.9109,1.8934,.4002;2.2815,.9328,.397;-2.2347,.3545,-1.4001;1.4517,2.0638,-.499;.1576,-1.5826,.0341;-.4328,-1.14,.6764;.2037,1.9431,2.2381;-.5292,1.3121,2.0675;-.4493,-4.2072,.2678;-1.03,-4.703,-.313;2.6197,-.5123,.2999;3.2028,-.8915,.9612;1.798,-1.0499,.2604;-.5841,-.2006,-2.169;-.5859,-.7,-2.9896;-.2674,-.8064,-1.458;.6863,2.1802,-1.7889;1.1574,2.5384,-2.545;.2653,1.3389,-2.0645;-.1649,2.7598,2.5813; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 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 606.3157388815 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 2.535e-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 0.011 sec Total time needed 0.019 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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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:-1.573,.0432,1.5103;-2.1416,.3063,.7362;-2.1584,-.3512,2.1629;1.2263,1.9841,1.1631;-.0353,-2.544,.0878;.1121,-4.8528,.7028;-2.8682,.575,-.6974;-3.2518,1.4254,-.9201;1.9109,1.8934,.4002;2.2815,.9328,.397;-2.2347,.3545,-1.4001;1.4517,2.0638,-.499;.1576,-1.5826,.0341;-.4328,-1.14,.6764;.2037,1.9431,2.2381;-.5292,1.3121,2.0675;-.4493,-4.2072,.2678;-1.03,-4.703,-.313;2.6197,-.5123,.2999;3.2028,-.8915,.9612;1.798,-1.0499,.2604;-.5841,-.2006,-2.169;-.5859,-.7,-2.9896;-.2674,-.8064,-1.458;.6863,2.1802,-1.7889;1.1574,2.5384,-2.545;.2653,1.3389,-2.0645;-.1649,2.7598,2.5813; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 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 606.3157388815 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 2.535e-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 0.012 sec Total time needed 0.019 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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