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:-2.3153,1.643,-3.3318;-2.0175,1.7939,-4.2319;-2.8568,2.398,-3.0922;1.2391,1.2347,.3138;-1.4282,-1.0537,-.6419;2.4337,-2.3326,2.1008;-.7034,-1.4804,2.3686;-1.1001,-1.6758,1.4744;.3346,1.6969,.2751;-.1737,1.5517,1.1655;-1.1418,-2.0509,3.0058;-.1918,1.243,-.4958;-1.6113,-1.8138,-.0575;-2.4987,-2.1158,-.2606;2.4853,.306,.2439;2.3807,-.4205,.9276;2.0248,-1.4652,2.0647;1.0693,-1.581,2.2388;-.9413,1.1981,2.3629;-.9182,.2293,2.5329;-.7662,1.6561,3.1883;1.5592,-.4316,-2.4529;1.746,-1.3029,-2.8053;2.1317,-.3124,-1.6816;-.7766,.3815,-1.5467;-1.342,.8495,-2.2074;.0186,.0233,-2.0212;3.3229,.7453,.4186; 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 605.4608313703 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 2.504e-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 0.036 sec Total time needed 0.056 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:-2.3153,1.643,-3.3318;-2.0175,1.7939,-4.2319;-2.8568,2.398,-3.0922;1.2391,1.2347,.3138;-1.4282,-1.0537,-.6419;2.4337,-2.3326,2.1008;-.7034,-1.4804,2.3686;-1.1001,-1.6758,1.4744;.3346,1.6969,.2751;-.1737,1.5517,1.1655;-1.1418,-2.0509,3.0058;-.1918,1.243,-.4958;-1.6113,-1.8138,-.0575;-2.4987,-2.1158,-.2606;2.4853,.306,.2439;2.3807,-.4205,.9276;2.0248,-1.4652,2.0647;1.0693,-1.581,2.2388;-.9413,1.1981,2.3629;-.9182,.2293,2.5329;-.7662,1.6561,3.1883;1.5592,-.4316,-2.4529;1.746,-1.3029,-2.8053;2.1317,-.3124,-1.6816;-.7766,.3815,-1.5467;-1.342,.8495,-2.2074;.0186,.0233,-2.0212;3.3229,.7453,.4186; -686.93280960 605.46083137 -1292.39364097 -2140.64339663 848.24975566 -1369.65925442 682.72644482 2.00616113 45.000009646044 45.000009646044 90.000019292088 -45.145709440608 -4.027632204095 -49.173341644702 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 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-19.9874 -19.7753 -19.7377 -19.5986 -17.5339 -16.9568 -16.8483 -16.2435 -15.7581 -15.6947 -15.4401 -15.2861 -14.8929 -14.2414 -14.1335 -14.0630 -13.9567 -13.7867 -13.6297 -13.6148 -13.4915 -0.8387 -0.0767 0.0967 0.6729 0.7520 1.1615 1.4142 2.3377 2.3813 3.5344 3.6249 4.0359 4.8287 5.2494 5.8525 6.1306 6.2888 6.6578 6.8548 17.0681 17.5311 18.0074 19.1070 19.2179 19.6817 19.8964 20.1191 20.5088 20.6921 21.0599 21.8444 22.1007 22.4002 22.6489 22.8079 22.8984 22.9671 23.1031 23.3355 23.5123 24.0473 24.2307 24.5765 24.7601 25.9535 27.0883 27.3937 27.5552 27.8235 28.1108 28.3594 28.5448 28.6879 28.8298 29.4738 29.7435 30.0969 30.6680 31.0777 31.6053 31.7986 33.0680 33.7855 34.8872 35.8673 42.6125 43.1903 43.2992 44.0003 44.2991 44.3943 44.4708 44.5759 44.6095 44.6719 44.7379 44.8361 44.8661 44.9580 45.0335 45.0998 45.1426 45.2087 45.2400 45.2859 45.3434 45.5701 45.6645 46.1247 46.4070 46.9987 47.3530 48.1493 49.1127 49.3111 49.6716 50.0034 50.2619 50.5505 50.8943 61.8847 62.9028 64.6768 65.4407 65.7363 65.8919 66.4739 68.4134 68.9311 69.0714 69.4979 69.9394 70.0368 70.5071 72.7469 72.9644 73.2613 74.5596 75.5109 683.1591 684.9052 685.9660 687.4770 688.6190 691.5342 691.9299 692.5720 694.4680 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 -0.828813 0.454463 0.453875 0.492407 0.466512 0.446108 -0.889445 0.483572 -0.885530 0.502731 0.452829 0.500356 -0.875969 0.444611 -0.892545 0.485831 -0.876716 0.467594 -0.872069 0.474181 0.456446 -0.848782 0.446565 0.453941 -0.939159 0.489787 0.479667 0.457552 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 8.8288 0.5455 0.5461 0.5076 0.5335 0.5539 8.8894 0.5164 8.8855 0.4973 0.5472 0.4996 8.8760 0.5554 8.8925 0.5142 8.8767 0.5324 8.8721 0.5258 0.5436 8.8488 0.5534 0.5461 8.9392 0.5102 0.5203 0.5424 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 -0.8288 0.4545 0.4539 0.4924 0.4665 0.4461 -0.8894 0.4836 -0.8855 0.5027 0.4528 0.5004 -0.8760 0.4446 -0.8925 0.4858 -0.8767 0.4676 -0.8721 0.4742 0.4564 -0.8488 0.4466 0.4539 -0.9392 0.4898 0.4797 0.4576 1.7150 0.7760 0.7765 0.7853 0.8000 0.7846 1.6960 0.7887 1.6973 0.7730 0.7789 0.7731 1.6664 0.7857 1.6942 0.7888 1.6689 0.8007 1.6891 0.7960 0.7764 1.6954 0.7836 0.8018 1.6689 0.7869 0.7930 0.7745 1.7150 0.7760 0.7765 0.7853 0.8000 0.7846 1.6960 0.7887 1.6973 0.7730 0.7789 0.7731 1.6664 0.7857 1.6942 0.7888 1.6689 0.8007 1.6891 0.7960 0.7764 1.6954 0.7836 0.8018 1.6689 0.7869 0.7930 0.7745 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7753 0.7756 0.1536 0.5706 0.2111 0.6765 0.1210 0.7826 0.6065 0.7761 0.1297 0.1460 0.1787 0.5314 0.5333 0.2388 0.2397 0.7846 0.5946 0.7719 0.1903 0.6682 0.6460 0.7731 0.7826 0.7224 0.1694 0.6289 0.6198 0 1 0 2 0 25 3 8 3 14 4 12 4 24 5 16 6 7 6 10 6 17 6 19 7 12 8 9 8 11 9 18 11 24 12 13 14 15 14 27 15 16 16 17 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.009970618 -686.866564542681 -0.17490 -0.05560 -0.23050 -0.98728 0.68184 -0.30544 0.06944 -0.07066 -0.00122 0.38265 0.97263 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:-2.3152,1.6413,-3.3307;-2.0208,1.7907,-4.232;-2.8577,2.3966,-3.0935;1.2382,1.2328,.3181;-1.4299,-1.0524,-.641;2.4307,-2.3354,2.0967;-.7051,-1.48,2.3673;-1.1014,-1.6758,1.4729;.3343,1.6951,.2766;-.1766,1.5521,1.1659;-1.1427,-2.0503,3.0051;-.1898,1.2422,-.4962;-1.6109,-1.8141,-.0581;-2.4987,-2.1157,-.2598;2.4863,.3051,.2441;2.3824,-.4198,.9293;2.0253,-1.4669,2.0637;1.0707,-1.5797,2.2426;-.9414,1.1995,2.3648;-.9183,.231,2.5353;-.7649,1.6582,3.1895;1.5594,-.4319,-2.4541;1.7481,-1.3036,-2.8074;2.1325,-.3101,-1.6842;-.7745,.381,-1.5483;-1.3418,.8504,-2.2066;.0216,.027,-2.0244;3.323,.7458,.419; 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 605.4122542313 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 2.503e-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 0.036 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:-2.3152,1.6413,-3.3307;-2.0208,1.7907,-4.232;-2.8577,2.3966,-3.0935;1.2382,1.2328,.3181;-1.4299,-1.0524,-.641;2.4307,-2.3354,2.0967;-.7051,-1.48,2.3673;-1.1014,-1.6758,1.4729;.3343,1.6951,.2766;-.1766,1.5521,1.1659;-1.1427,-2.0503,3.0051;-.1898,1.2422,-.4962;-1.6109,-1.8141,-.0581;-2.4987,-2.1157,-.2598;2.4863,.3051,.2441;2.3824,-.4198,.9293;2.0253,-1.4669,2.0637;1.0707,-1.5797,2.2426;-.9414,1.1995,2.3648;-.9183,.231,2.5353;-.7649,1.6582,3.1895;1.5594,-.4319,-2.4541;1.7481,-1.3036,-2.8074;2.1325,-.3101,-1.6842;-.7745,.381,-1.5483;-1.3418,.8504,-2.2066;.0216,.027,-2.0244;3.323,.7458,.419; -686.93279824 605.41225423 -1292.34505247 -2140.55232250 848.20727004 -1369.66070141 682.72790318 2.00615896 45.000006730583 45.000006730583 90.000013461167 -45.145910904759 -4.027624694699 -49.173535599458 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 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65.4337 65.7234 65.9050 66.4792 68.4256 68.9283 69.0627 69.4855 69.9355 70.0247 70.5340 72.7809 72.9872 73.2872 74.5503 75.5121 683.1628 684.9064 685.9633 687.4724 688.6166 691.5326 691.9271 692.5824 694.4700 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 -0.828750 0.454437 0.453792 0.492238 0.466545 0.446150 -0.889630 0.483548 -0.885649 0.502927 0.452613 0.500272 -0.875664 0.444523 -0.892407 0.485918 -0.876640 0.467489 -0.872016 0.474167 0.456482 -0.848957 0.446749 0.454104 -0.939328 0.489750 0.479964 0.457372 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 8.8287 0.5456 0.5462 0.5078 0.5335 0.5538 8.8896 0.5165 8.8856 0.4971 0.5474 0.4997 8.8757 0.5555 8.8924 0.5141 8.8766 0.5325 8.8720 0.5258 0.5435 8.8490 0.5533 0.5459 8.9393 0.5102 0.5200 0.5426 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 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0.7763 0.1294 0.1459 0.1790 0.5312 0.5331 0.2389 0.2401 0.7846 0.5949 0.7721 0.1899 0.6687 0.6461 0.7730 0.7824 0.7224 0.1693 0.6289 0.6195 0 1 0 2 0 25 3 8 3 14 4 12 4 24 5 16 6 7 6 10 6 17 6 19 7 12 8 9 8 11 9 18 11 24 12 13 14 15 14 27 15 16 16 17 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.009967125 -686.866583707723 -0.18048 -0.05466 -0.23513 -0.97402 0.67940 -0.29463 0.07209 -0.07283 -0.00074 0.37695 0.95814 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 605.2242166590 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 2.500e-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 0.027 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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65.4087 65.6946 65.8985 66.4930 68.4291 68.9195 69.0465 69.4751 69.9323 70.0124 70.5446 72.8172 73.0372 73.2767 74.5431 75.5386 683.1590 684.9073 685.9572 687.4594 688.6100 691.5266 691.9219 692.5869 694.4701 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 -0.828679 0.454319 0.453761 0.492218 0.466438 0.446006 -0.889883 0.483487 -0.885745 0.502992 0.452369 0.500500 -0.875569 0.444652 -0.892380 0.485496 -0.875855 0.467040 -0.871657 0.474227 0.456594 -0.848648 0.446878 0.454153 -0.939784 0.489884 0.479917 0.457270 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 8.8287 0.5457 0.5462 0.5078 0.5336 0.5540 8.8899 0.5165 8.8857 0.4970 0.5476 0.4995 8.8756 0.5553 8.8924 0.5145 8.8759 0.5330 8.8717 0.5258 0.5434 8.8486 0.5531 0.5458 8.9398 0.5101 0.5201 0.5427 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 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0.7765 0.1289 0.1456 0.1790 0.5305 0.5331 0.2395 0.2399 0.7845 0.5955 0.7722 0.1898 0.6697 0.6464 0.7729 0.7823 0.7227 0.1697 0.6288 0.6191 0 1 0 2 0 25 3 8 3 14 4 12 4 24 5 16 6 7 6 10 6 17 6 19 7 12 8 9 8 11 9 18 11 24 12 13 14 15 14 27 15 16 16 17 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.009959569 -686.866592131807 -0.18691 -0.05424 -0.24115 -0.98334 0.68146 -0.30187 0.05264 -0.07153 -0.01889 0.38683 0.98324 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:-2.3181,1.6359,-3.3287;-2.032,1.7802,-4.2335;-2.8604,2.3928,-3.0955;1.2378,1.2325,.3221;-1.4268,-1.0548,-.6439;2.4254,-2.3427,2.0857;-.7098,-1.4763,2.3677;-1.1051,-1.6706,1.4721;.3331,1.6917,.2812;-.1771,1.5503,1.1716;-1.1469,-2.0475,3.0048;-.1888,1.24,-.4931;-1.6108,-1.813,-.0575;-2.4993,-2.1127,-.2587;2.4892,.3049,.247;2.3841,-.4223,.929;2.0266,-1.4711,2.0638;1.0719,-1.5811,2.2408;-.9424,1.2052,2.3704;-.9227,.2369,2.541;-.7626,1.6644,3.1942;1.5624,-.428,-2.4591;1.7524,-1.2984,-2.8162;2.136,-.3066,-1.69;-.7691,.3817,-1.5511;-1.3372,.8505,-2.2092;.0275,.0265,-2.0264;3.3253,.7451,.4262; 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 605.1482711618 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 2.499e-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 0.038 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 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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 604.9977888991 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 2.498e-02 Time for diagonalization 0.011 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 0.031 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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0.7766 0.1286 0.1457 0.1789 0.5294 0.5329 0.2401 0.2399 0.7846 0.5964 0.7724 0.1891 0.6702 0.6461 0.7728 0.7822 0.7234 0.1696 0.6293 0.6191 0 1 0 2 0 25 3 8 3 14 4 12 4 24 5 16 6 7 6 10 6 17 6 19 7 12 8 9 8 11 9 18 11 24 12 13 14 15 14 27 15 16 16 17 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.009951935 -686.866598008082 -0.18695 -0.05538 -0.24233 -0.98097 0.68091 -0.30006 0.04817 -0.07024 -0.02208 0.38633 0.98197 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 604.9286130597 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 2.497e-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 0.129 sec Total time needed 0.181 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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65.3972 65.6726 65.8903 66.4820 68.4348 68.9338 69.0692 69.4694 69.9158 69.9726 70.5286 72.7621 73.0071 73.2361 74.5276 75.5469 683.1536 684.9061 685.9436 687.4180 688.6078 691.5033 691.9080 692.5821 694.4626 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 -0.828734 0.454271 0.453680 0.492129 0.466473 0.445927 -0.889662 0.483168 -0.886378 0.503322 0.452272 0.500737 -0.875531 0.444517 -0.892069 0.485260 -0.875737 0.466728 -0.871602 0.474447 0.456767 -0.848225 0.446971 0.454014 -0.939470 0.489578 0.480096 0.457050 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 8.8287 0.5457 0.5463 0.5079 0.5335 0.5541 8.8897 0.5168 8.8864 0.4967 0.5477 0.4993 8.8755 0.5555 8.8921 0.5147 8.8757 0.5333 8.8716 0.5256 0.5432 8.8482 0.5530 0.5460 8.9395 0.5104 0.5199 0.5430 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 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0.6065 0.7766 0.1284 0.1459 0.1790 0.5290 0.5330 0.2403 0.2397 0.7846 0.5967 0.7724 0.1888 0.6705 0.6459 0.7727 0.7822 0.7236 0.1696 0.6294 0.6191 0 1 0 2 0 25 3 8 3 14 4 12 4 24 5 16 6 7 6 10 6 17 6 19 7 12 8 9 8 11 9 18 11 24 12 13 14 15 14 27 15 16 16 17 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.009949457 -686.866600551141 -0.19349 -0.05482 -0.24830 -0.98158 0.68126 -0.30032 0.04465 -0.06939 -0.02475 0.39046 0.99247 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 604.7868064822 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 2.495e-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 0.013 sec Total time needed 0.020 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:-2.3323,1.6138,-3.3266;-2.0596,1.7453,-4.2377;-2.872,2.3726,-3.0941;1.2393,1.2295,.3322;-1.4173,-1.052,-.6464;2.4054,-2.3707,2.0622;-.719,-1.4628,2.3725;-1.113,-1.6557,1.4763;.3349,1.6876,.29;-.1783,1.5513,1.181;-1.1595,-2.0344,3.0071;-.1842,1.2373,-.4873;-1.6104,-1.8059,-.0573;-2.5004,-2.0997,-.2613;2.4946,.3022,.2525;2.3861,-.4307,.9267;2.0204,-1.4921,2.0539;1.0657,-1.5888,2.2378;-.9425,1.2165,2.3788;-.9258,.2479,2.5498;-.757,1.676,3.2013;1.5785,-.4083,-2.4704;1.7717,-1.2728,-2.8391;2.1544,-.2947,-1.7018;-.7571,.3815,-1.5508;-1.3308,.8452,-2.2069;.0415,.0347,-2.0287;3.3296,.7406,.4411; 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 604.7868064822 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 2.495e-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 0.057 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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