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:-.9385,.67,2.9803;-.3017,.8807,3.6658;-.797,1.2962,2.2501;-1.0489,.6099,-.1751;1.1785,-1.543,-2.1034;.4191,-2.6033,1.3262;-1.6607,4.1636,-.4306;-1.8074,4.9056,.1603;-1.2091,-.3654,-.499;-1.368,-.9175,.3309;-2.373,4.1867,-1.0732;-.3062,-.7018,-.9118;1.055,-1.1113,-1.2254;1.2663,-1.7818,-.5262;-.5893,1.8707,.4442;.3744,1.897,.2136;1.1986,-2.8086,.7896;1.9291,-2.9446,1.396;-1.2521,-1.6109,1.7744;-2.0282,-2.0809,2.0932;-1.1192,-.8197,2.3683;1.3402,-2.3181,-3.602;1.1808,-3.2585,-3.7092;1.9905,-2.0736,-4.2637;1.9273,1.4513,-.2478;1.8857,.5968,-.7046;2.4881,2.025,-.7732;-1.0068,2.7085,.1344; 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 589.3623558634 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 2.607e-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 0.019 sec Total time needed 0.026 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:-.9385,.67,2.9803;-.3017,.8807,3.6658;-.797,1.2962,2.2501;-1.0489,.6099,-.1751;1.1785,-1.543,-2.1034;.4191,-2.6033,1.3262;-1.6607,4.1636,-.4306;-1.8074,4.9056,.1603;-1.2091,-.3654,-.499;-1.368,-.9175,.3309;-2.373,4.1867,-1.0732;-.3062,-.7018,-.9118;1.055,-1.1113,-1.2254;1.2663,-1.7818,-.5262;-.5893,1.8707,.4442;.3744,1.897,.2136;1.1986,-2.8086,.7896;1.9291,-2.9446,1.396;-1.2521,-1.6109,1.7744;-2.0282,-2.0809,2.0932;-1.1192,-.8197,2.3683;1.3402,-2.3181,-3.602;1.1808,-3.2585,-3.7092;1.9905,-2.0736,-4.2637;1.9273,1.4513,-.2478;1.8857,.5968,-.7046;2.4881,2.025,-.7732;-1.0068,2.7085,.1344; -686.92799697 589.36235586 -1276.29035283 -2108.83660517 832.54625234 -1369.65077537 682.72277841 2.00615948 45.000054785145 45.000054785145 90.000109570290 -45.141885679749 -4.025102400369 -49.166988080118 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 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-19.6232 -19.6106 -19.5021 -17.5213 -16.8016 -16.6345 -16.2093 -15.6086 -15.5821 -15.3502 -15.1482 -14.7826 -14.1203 -13.9912 -13.8713 -13.8579 -13.7207 -13.5363 -13.4963 -13.4042 -0.5952 -0.0221 0.0908 0.6388 0.7938 1.3004 2.1747 2.3687 2.4147 2.8984 3.6611 3.9045 4.7722 4.9248 5.9504 6.0838 6.1419 6.4678 6.8334 17.4012 17.5420 17.8304 19.5607 19.7135 19.8026 19.8685 20.2592 20.5401 21.0284 21.0502 21.5483 22.1444 22.4169 22.8212 22.9412 22.9712 22.9995 23.2751 23.3798 23.5481 24.1627 24.3684 24.6510 25.3179 26.0675 26.5620 26.7752 27.7207 28.1295 28.3973 28.5258 28.6957 28.8675 29.0730 29.2092 29.5598 29.6127 30.5907 31.3869 31.5892 33.4164 34.2042 34.2831 34.4080 34.8175 42.1152 43.0802 43.1437 44.3938 44.4713 44.5220 44.7156 44.7657 44.9039 44.9327 44.9644 44.9935 45.0243 45.1031 45.1292 45.2024 45.2577 45.2879 45.3640 45.4058 45.4338 45.5914 45.7190 45.9875 46.3182 46.9675 47.3298 47.9000 49.2399 49.5144 50.0203 50.0988 50.4396 50.5481 50.9121 61.9304 61.9894 63.3981 63.6465 64.0880 65.9096 67.3859 68.6261 68.9325 69.0157 69.0795 69.3177 70.0712 70.2839 72.0969 72.5928 72.8398 73.6707 74.9284 682.5444 684.6117 685.5975 687.2546 687.5142 690.2749 691.4731 692.9069 694.6192 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 -0.862824 0.446386 0.462640 0.495416 0.488406 0.456259 -0.828654 0.453516 -0.876808 0.488202 0.452907 0.497621 -0.936876 0.478416 -0.937990 0.477791 -0.856449 0.445509 -0.888225 0.458563 0.481199 -0.830059 0.453691 0.452896 -0.859320 0.456420 0.444455 0.486912 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 8.8628 0.5536 0.5374 0.5046 0.5116 0.5437 8.8287 0.5465 8.8768 0.5118 0.5471 0.5024 8.9369 0.5216 8.9380 0.5222 8.8564 0.5545 8.8882 0.5414 0.5188 8.8301 0.5463 0.5471 8.8593 0.5436 0.5555 0.5131 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 -0.8628 0.4464 0.4626 0.4954 0.4884 0.4563 -0.8287 0.4535 -0.8768 0.4882 0.4529 0.4976 -0.9369 0.4784 -0.9380 0.4778 -0.8564 0.4455 -0.8882 0.4586 0.4812 -0.8301 0.4537 0.4529 -0.8593 0.4564 0.4445 0.4869 1.6840 0.7844 0.7997 0.7790 0.7879 0.8016 1.7147 0.7768 1.7109 0.7906 0.7773 0.7754 1.6653 0.7955 1.6647 0.7954 1.6857 0.7848 1.7018 0.7741 0.7926 1.7114 0.7767 0.7774 1.6810 0.8027 0.7859 0.7905 1.6840 0.7844 0.7997 0.7790 0.7879 0.8016 1.7147 0.7768 1.7109 0.7906 0.7773 0.7754 1.6653 0.7955 1.6647 0.7954 1.6857 0.7848 1.7018 0.7741 0.7926 1.7114 0.7767 0.7774 1.6810 0.8027 0.7859 0.7905 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7826 0.6949 0.1807 0.1027 0.5346 0.2431 0.6355 0.1485 0.7149 0.7762 0.7766 0.1515 0.5898 0.5205 0.1990 0.2537 0.6265 0.1652 0.6267 0.6343 0.1647 0.7835 0.7713 0.6083 0.7759 0.7764 0.7093 0.7848 0 1 0 2 0 20 2 14 3 8 3 14 4 12 4 21 5 16 6 7 6 10 6 27 8 9 8 11 9 18 11 12 12 13 13 16 14 15 14 27 15 24 16 17 18 19 18 20 21 22 21 23 24 25 24 26 -0.009634468 -686.861762601996 0.68459 -0.38238 0.30221 0.41852 -0.03585 0.38266 -0.22068 -0.30717 -0.52785 0.71860 1.82653 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:-.9369,.6698,2.9797;-.2996,.8815,3.6645;-.7974,1.2967,2.2495;-1.0482,.6105,-.1748;1.1785,-1.5424,-2.1028;.4188,-2.6044,1.3265;-1.6608,4.163,-.4303;-1.8079,4.9034,.1626;-1.209,-.3643,-.499;-1.3685,-.9165,.3308;-2.3737,4.187,-1.0725;-.3062,-.7011,-.9117;1.0553,-1.1107,-1.2249;1.2662,-1.7812,-.5255;-.5883,1.8711,.4462;.3739,1.8968,.209;1.1982,-2.8083,.7893;1.9299,-2.9444,1.3942;-1.2516,-1.6105,1.7741;-2.0274,-2.0819,2.0914;-1.122,-.8187,2.368;1.3404,-2.3175,-3.6012;1.1763,-3.2566,-3.7103;1.9962,-2.0779,-4.2592;1.9273,1.4509,-.2477;1.8839,.5968,-.7053;2.4878,2.0245,-.7735;-1.0076,2.7074,.135; 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 589.4448666984 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 2.608e-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 0.022 sec Total time needed 0.028 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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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 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63.6587 64.1051 65.9269 67.3759 68.6458 68.9380 69.0103 69.0840 69.3174 70.0748 70.2854 72.1128 72.5930 72.8445 73.6555 74.9113 682.5452 684.6134 685.6023 687.2653 687.5162 690.2818 691.4817 692.9144 694.6179 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 -0.863142 0.446445 0.462869 0.495164 0.488425 0.456418 -0.828603 0.453511 -0.876688 0.488164 0.452887 0.497595 -0.936921 0.478494 -0.937881 0.477682 -0.856524 0.445581 -0.888289 0.458431 0.481391 -0.829932 0.453636 0.452821 -0.859180 0.456441 0.444435 0.486769 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 8.8631 0.5536 0.5371 0.5048 0.5116 0.5436 8.8286 0.5465 8.8767 0.5118 0.5471 0.5024 8.9369 0.5215 8.9379 0.5223 8.8565 0.5544 8.8883 0.5416 0.5186 8.8299 0.5464 0.5472 8.8592 0.5436 0.5556 0.5132 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 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0.7762 0.7766 0.1515 0.5898 0.5205 0.1992 0.2537 0.6262 0.1653 0.6264 0.6345 0.1652 0.7834 0.7714 0.6081 0.7760 0.7765 0.7091 0.7848 0 1 0 2 0 20 2 14 3 8 3 14 4 12 4 21 5 16 6 7 6 10 6 27 8 9 8 11 9 18 11 12 12 13 13 16 14 15 14 27 15 24 16 17 18 19 18 20 21 22 21 23 24 25 24 26 -0.009637038 -686.861759351194 0.67622 -0.38018 0.29603 0.41259 -0.03642 0.37617 -0.22787 -0.30576 -0.53363 0.71687 1.82214 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 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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 589.5463078551 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 2.609e-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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64.1286 65.9197 67.3668 68.6402 68.9412 69.0086 69.0800 69.3199 70.0794 70.2941 72.1122 72.5984 72.8524 73.6527 74.9056 682.5449 684.6134 685.6070 687.2717 687.5199 690.2856 691.4802 692.9161 694.6151 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 -0.863227 0.446342 0.462895 0.495180 0.488475 0.456473 -0.828508 0.453439 -0.876525 0.488209 0.452911 0.497618 -0.936994 0.478444 -0.938027 0.477851 -0.856464 0.445634 -0.888357 0.458493 0.481284 -0.829805 0.453590 0.452758 -0.859554 0.456589 0.444495 0.486779 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 8.8632 0.5537 0.5371 0.5048 0.5115 0.5435 8.8285 0.5466 8.8765 0.5118 0.5471 0.5024 8.9370 0.5216 8.9380 0.5221 8.8565 0.5544 8.8884 0.5415 0.5187 8.8298 0.5464 0.5472 8.8596 0.5434 0.5555 0.5132 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 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0.7766 0.1516 0.5898 0.5206 0.1991 0.2537 0.6260 0.1656 0.6262 0.6344 0.1651 0.7833 0.7714 0.6080 0.7761 0.7766 0.7087 0.7848 0 1 0 2 0 20 2 14 3 8 3 14 4 12 4 21 5 16 6 7 6 10 6 27 8 9 8 11 9 18 11 12 12 13 13 16 14 15 14 27 15 24 16 17 18 19 18 20 21 22 21 23 24 25 24 26 -0.009640903 -686.861764766694 0.68214 -0.38120 0.30094 0.40587 -0.03741 0.36846 -0.21965 -0.30792 -0.52757 0.71039 1.80567 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 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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 589.6470145044 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 2.611e-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 0.037 sec Total time needed 0.106 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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0.7147 0.7763 0.7766 0.1516 0.5897 0.5206 0.1992 0.2537 0.6257 0.1658 0.6260 0.6343 0.1653 0.7832 0.7713 0.6078 0.7760 0.7766 0.7083 0.7848 0 1 0 2 0 20 2 14 3 8 3 14 4 12 4 21 5 16 6 7 6 10 6 27 8 9 8 11 9 18 11 12 12 13 13 16 14 15 14 27 15 24 16 17 18 19 18 20 21 22 21 23 24 25 24 26 -0.009644542 -686.861766944521 0.67733 -0.38054 0.29679 0.40095 -0.03861 0.36234 -0.21854 -0.30901 -0.52755 0.70546 1.79314 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 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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 589.6470145044 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 2.611e-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 0.013 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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