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:-1.1422,-1.2744,-1.0161;-1.2715,-.3395,-.7483;-1.9751,-1.5807,-1.3827;1.8014,.3591,.5694;.7102,1.1475,-2.7671;-.7089,-3.9039,3.7923;-2.7853,3.0017,.5947;-3.267,3.5516,-.0258;1.0232,.387,1.225;.2617,.8659,.7485;-2.7256,3.5045,1.4093;.7085,-.6155,1.3954;.4297,2.0091,-2.4248;1.2308,2.5315,-2.341;2.7693,.2541,-.626;2.347,-.2428,-1.3548;-.8783,-2.9753,3.6156;-.8374,-2.5311,4.4652;-.857,1.3231,-.2295;-.4227,1.7097,-1.0342;-1.5527,1.9473,.0789;1.1204,-.7964,-2.5449;.3147,-1.128,-2.099;1.3124,-1.3941,-3.2713;.2585,-1.9355,1.4198;-.3653,-2.0475,.6866;-.1498,-2.2994,2.2389;3.644,-.1145,-.4829; 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 594.0188782344 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 2.473e-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 0.501 sec Total time needed 0.508 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:-1.1422,-1.2744,-1.0161;-1.2715,-.3395,-.7483;-1.9751,-1.5807,-1.3827;1.8014,.3591,.5694;.7102,1.1475,-2.7671;-.7089,-3.9039,3.7923;-2.7853,3.0017,.5947;-3.267,3.5516,-.0258;1.0232,.387,1.225;.2617,.8659,.7485;-2.7256,3.5045,1.4093;.7085,-.6155,1.3954;.4297,2.0091,-2.4248;1.2308,2.5315,-2.341;2.7693,.2541,-.626;2.347,-.2428,-1.3548;-.8783,-2.9753,3.6156;-.8374,-2.5311,4.4652;-.857,1.3231,-.2295;-.4227,1.7097,-1.0342;-1.5527,1.9473,.0789;1.1204,-.7964,-2.5449;.3147,-1.128,-2.099;1.3124,-1.3941,-3.2713;.2585,-1.9355,1.4198;-.3653,-2.0475,.6866;-.1498,-2.2994,2.2389;3.644,-.1145,-.4829; -686.92874831 594.01887823 -1280.94762655 -2118.13628153 837.18865498 -1369.66201164 682.73326332 2.00614513 44.999995805652 44.999995805652 89.999991611304 -45.142032456938 -4.023515013640 -49.165547470578 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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65.0758 65.4825 65.9139 68.2643 68.4878 69.1087 69.1396 69.3139 69.7997 70.5939 70.8220 72.2687 72.9856 74.0817 76.0837 682.9779 684.2915 685.0316 686.8937 688.1654 690.1304 691.1035 692.8655 694.7351 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 -0.876508 0.465125 0.450117 0.496393 0.454028 0.452497 -0.828759 0.452772 -0.883680 0.493818 0.452008 0.502196 -0.847040 0.445179 -0.871376 0.466833 -0.825863 0.451357 -0.945538 0.475492 0.486762 -0.877300 0.465106 0.452871 -0.902423 0.459427 0.482591 0.453915 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 8.8765 0.5349 0.5499 0.5036 0.5460 0.5475 8.8288 0.5472 8.8837 0.5062 0.5480 0.4978 8.8470 0.5548 8.8714 0.5332 8.8259 0.5486 8.9455 0.5245 0.5132 8.8773 0.5349 0.5471 8.9024 0.5406 0.5174 0.5461 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 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0.5722 0.4989 0.2079 0.2666 0.7832 0.1759 0.6685 0.7758 0.1267 0.7781 0.1506 0.6184 0.6380 0.6691 0.7771 0.7123 0.6394 0 1 0 2 0 22 1 18 3 8 3 14 4 12 5 16 6 7 6 10 6 20 8 9 8 11 9 18 11 24 12 13 12 19 14 15 14 27 15 21 16 17 16 26 18 19 18 20 21 22 21 23 24 25 24 26 -0.009891584 -686.863678492073 -0.67429 0.19177 -0.48252 -0.46814 0.05475 -0.41339 -0.12551 0.61603 0.49052 0.80270 2.04031 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:-1.1426,-1.2755,-1.0137;-1.2705,-.338,-.7534;-1.974,-1.5812,-1.3848;1.8026,.3505,.5721;.7076,1.1475,-2.7645;-.7058,-3.9044,3.7945;-2.783,3.0031,.5936;-3.2701,3.5482,-.0287;1.0233,.3872,1.226;.2673,.8714,.746;-2.7214,3.5109,1.4057;.6985,-.6115,1.3974;.4294,2.0103,-2.4228;1.2315,2.5315,-2.3391;2.7689,.2537,-.6246;2.3463,-.241,-1.355;-.8764,-2.9771,3.614;-.8393,-2.5299,4.4627;-.8569,1.3225,-.2275;-.4274,1.7064,-1.0368;-1.5529,1.9468,.0811;1.1201,-.796,-2.5429;.3107,-1.1237,-2.1006;1.3109,-1.3927,-3.2704;.2609,-1.9361,1.4199;-.3627,-2.0509,.6869;-.1455,-2.302,2.2389;3.6434,-.1162,-.4823; 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 594.0720175438 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 2.473e-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 0.023 sec Total time needed 0.046 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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65.0746 65.4908 65.9173 68.2709 68.5009 69.0644 69.1398 69.3241 69.7860 70.6012 70.7849 72.2958 72.9929 74.0806 76.0776 682.9693 684.2911 685.0305 686.8981 688.1764 690.1352 691.1167 692.8798 694.7557 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 -0.876320 0.464898 0.450013 0.496230 0.453798 0.452516 -0.828801 0.452815 -0.883369 0.493875 0.452139 0.501733 -0.847185 0.445505 -0.871254 0.466978 -0.825837 0.451295 -0.945713 0.475461 0.486911 -0.877415 0.464784 0.452990 -0.902098 0.459652 0.482512 0.453887 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 8.8763 0.5351 0.5500 0.5038 0.5462 0.5475 8.8288 0.5472 8.8834 0.5061 0.5479 0.4983 8.8472 0.5545 8.8713 0.5330 8.8258 0.5487 8.9457 0.5245 0.5131 8.8774 0.5352 0.5470 8.9021 0.5403 0.5175 0.5461 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 -0.8763 0.4649 0.4500 0.4962 0.4538 0.4525 -0.8288 0.4528 -0.8834 0.4939 0.4521 0.5017 -0.8472 0.4455 -0.8713 0.4670 -0.8258 0.4513 -0.9457 0.4755 0.4869 -0.8774 0.4648 0.4530 -0.9021 0.4597 0.4825 0.4539 1.6898 0.8020 0.7817 0.7808 0.8050 0.7773 1.7127 0.7773 1.7053 0.7831 0.7779 0.7679 1.7019 0.7851 1.6857 0.8008 1.7167 0.7786 1.6571 0.7987 0.7903 1.6894 0.8038 0.7793 1.6647 0.7997 0.7939 0.7786 1.6898 0.8020 0.7817 0.7808 0.8050 0.7773 1.7127 0.7773 1.7053 0.7831 0.7779 0.7679 1.7019 0.7851 1.6857 0.8008 1.7167 0.7786 1.6571 0.7987 0.7903 1.6894 0.8038 0.7793 1.6647 0.7997 0.7939 0.7786 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.6620 0.7799 0.1324 0.1360 0.5699 0.2097 0.7158 0.7771 0.7767 0.7772 0.1483 0.5724 0.4990 0.2077 0.2671 0.7829 0.1759 0.6685 0.7759 0.1265 0.7781 0.1506 0.6182 0.6376 0.6688 0.7770 0.7125 0.6395 0 1 0 2 0 22 1 18 3 8 3 14 4 12 5 16 6 7 6 10 6 20 8 9 8 11 9 18 11 24 12 13 12 19 14 15 14 27 15 21 16 17 16 26 18 19 18 20 21 22 21 23 24 25 24 26 -0.009893785 -686.863674122808 -0.68833 0.19388 -0.49445 -0.46444 0.05509 -0.40935 -0.14632 0.61964 0.47331 0.79754 2.02719 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:-1.1426,-1.2748,-1.0167;-1.2717,-.3397,-.7481;-1.9748,-1.58,-1.3864;1.8014,.3553,.5716;.7071,1.1481,-2.7643;-.7028,-3.9048,3.7962;-2.7816,3.0037,.5924;-3.2722,3.5455,-.0304;1.0226,.3868,1.2264;.2634,.8675,.748;-2.718,3.515,1.4024;.7042,-.614,1.3962;.4285,2.0108,-2.4228;1.2304,2.5324,-2.3387;2.7682,.2528,-.6241;2.3448,-.2422,-1.3539;-.8751,-2.9783,3.6137;-.8404,-2.5295,4.4617;-.8572,1.3221,-.2285;-.4238,1.7081,-1.0348;-1.5528,1.9471,.08;1.1186,-.7937,-2.5437;.3124,-1.1248,-2.0981;1.3105,-1.391,-3.2704;.2609,-1.9371,1.4195;-.3629,-2.0511,.6866;-.1463,-2.3016,2.2387;3.6419,-.1187,-.4809; 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 594.1050801285 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 2.471e-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 0.020 sec Total time needed 0.027 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:-1.1426,-1.2748,-1.0167;-1.2717,-.3397,-.7481;-1.9748,-1.58,-1.3864;1.8014,.3553,.5716;.7071,1.1481,-2.7643;-.7028,-3.9048,3.7962;-2.7816,3.0037,.5924;-3.2722,3.5455,-.0304;1.0226,.3868,1.2264;.2634,.8675,.748;-2.718,3.515,1.4024;.7042,-.614,1.3962;.4285,2.0108,-2.4228;1.2304,2.5324,-2.3387;2.7682,.2528,-.6241;2.3448,-.2422,-1.3539;-.8751,-2.9783,3.6137;-.8404,-2.5295,4.4617;-.8572,1.3221,-.2285;-.4238,1.7081,-1.0348;-1.5528,1.9471,.08;1.1186,-.7937,-2.5437;.3124,-1.1248,-2.0981;1.3105,-1.391,-3.2704;.2609,-1.9371,1.4195;-.3629,-2.0511,.6866;-.1463,-2.3016,2.2387;3.6419,-.1187,-.4809; -686.92880318 594.10508013 -1281.03388331 -2118.31189782 837.27801451 -1369.65608225 682.72727907 2.00615403 44.999996399197 44.999996399197 89.999992798395 -45.141214455424 -4.023525275127 -49.164739730551 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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65.0754 65.4825 65.9190 68.2685 68.4927 69.0527 69.1364 69.3189 69.7915 70.6009 70.8275 72.2976 73.0102 74.0857 76.0897 682.9721 684.2899 685.0308 686.9025 688.1786 690.1460 691.1120 692.8852 694.7495 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 -0.876487 0.465046 0.450093 0.496300 0.454076 0.452596 -0.828805 0.452869 -0.883451 0.493790 0.452153 0.501864 -0.847142 0.445342 -0.871310 0.466864 -0.825880 0.451284 -0.945833 0.475435 0.486904 -0.877469 0.465090 0.452948 -0.902180 0.459397 0.482603 0.453903 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 8.8765 0.5350 0.5499 0.5037 0.5459 0.5474 8.8288 0.5471 8.8835 0.5062 0.5478 0.4981 8.8471 0.5547 8.8713 0.5331 8.8259 0.5487 8.9458 0.5246 0.5131 8.8775 0.5349 0.5471 8.9022 0.5406 0.5174 0.5461 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 -0.8765 0.4650 0.4501 0.4963 0.4541 0.4526 -0.8288 0.4529 -0.8835 0.4938 0.4522 0.5019 -0.8471 0.4453 -0.8713 0.4669 -0.8259 0.4513 -0.9458 0.4754 0.4869 -0.8775 0.4651 0.4529 -0.9022 0.4594 0.4826 0.4539 1.6896 0.8018 0.7817 0.7808 0.8048 0.7773 1.7127 0.7773 1.7054 0.7832 0.7779 0.7678 1.7021 0.7852 1.6856 0.8010 1.7167 0.7786 1.6569 0.7988 0.7902 1.6896 0.8034 0.7793 1.6644 0.8000 0.7938 0.7786 1.6896 0.8018 0.7817 0.7808 0.8048 0.7773 1.7127 0.7773 1.7054 0.7832 0.7779 0.7678 1.7021 0.7852 1.6856 0.8010 1.7167 0.7786 1.6569 0.7988 0.7902 1.6896 0.8034 0.7793 1.6644 0.8000 0.7938 0.7786 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.6620 0.7798 0.1324 0.1359 0.5698 0.2096 0.7155 0.7771 0.7767 0.7772 0.1484 0.5721 0.4993 0.2080 0.2666 0.7830 0.1763 0.6683 0.7758 0.1269 0.7781 0.1506 0.6179 0.6375 0.6685 0.7771 0.7128 0.6394 0 1 0 2 0 22 1 18 3 8 3 14 4 12 5 16 6 7 6 10 6 20 8 9 8 11 9 18 11 24 12 13 12 19 14 15 14 27 15 21 16 17 16 26 18 19 18 20 21 22 21 23 24 25 24 26 -0.009895520 -686.863689866437 -0.68498 0.19280 -0.49217 -0.46503 0.05540 -0.40963 -0.13169 0.61707 0.48539 0.80351 2.04237 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:-1.1426,-1.2745,-1.0162;-1.2717,-.3384,-.7511;-1.974,-1.5799,-1.3876;1.8004,.358,.5718;.7071,1.1487,-2.7637;-.6981,-3.9052,3.7981;-2.7806,3.0045,.5907;-3.2735,3.5421,-.0332;1.0219,.3864,1.2274;.2607,.8653,.75;-2.7134,3.5211,1.3967;.7076,-.6157,1.396;.4276,2.0109,-2.4214;1.2288,2.5333,-2.3373;2.7675,.2515,-.6228;2.3436,-.2425,-1.353;-.8734,-2.9793,3.6138;-.8417,-2.5291,4.4609;-.8574,1.3217,-.228;-.423,1.7082,-1.0335;-1.5529,1.9472,.0799;1.1173,-.7923,-2.5422;.3097,-1.1228,-2.0984;1.3089,-1.3881,-3.2703;.2613,-1.9385,1.4189;-.363,-2.053,.6866;-.1447,-2.3041,2.2384;3.6403,-.1218,-.4791; 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 594.1903516161 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 2.472e-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 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:-1.1426,-1.2745,-1.0162;-1.2717,-.3384,-.7511;-1.974,-1.5799,-1.3876;1.8004,.358,.5718;.7071,1.1487,-2.7637;-.6981,-3.9052,3.7981;-2.7806,3.0045,.5907;-3.2735,3.5421,-.0332;1.0219,.3864,1.2274;.2607,.8653,.75;-2.7134,3.5211,1.3967;.7076,-.6157,1.396;.4276,2.0109,-2.4214;1.2288,2.5333,-2.3373;2.7675,.2515,-.6228;2.3436,-.2425,-1.353;-.8734,-2.9793,3.6138;-.8417,-2.5291,4.4609;-.8574,1.3217,-.228;-.423,1.7082,-1.0335;-1.5529,1.9472,.0799;1.1173,-.7923,-2.5422;.3097,-1.1228,-2.0984;1.3089,-1.3881,-3.2703;.2613,-1.9385,1.4189;-.363,-2.053,.6866;-.1447,-2.3041,2.2384;3.6403,-.1218,-.4791; -686.92882783 594.19035162 -1281.11917945 -2118.48230503 837.36312558 -1369.65818052 682.72935268 2.00615101 44.999997550356 44.999997550356 89.999995100711 -45.141546881171 -4.023597484098 -49.165144365269 0 1 2 3 4 5 6 7 8 9 10 11 12 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0.1485 0.5720 0.4996 0.2080 0.2662 0.7830 0.1765 0.6682 0.7758 0.1269 0.7781 0.1506 0.6178 0.6374 0.6681 0.7771 0.7129 0.6394 0 1 0 2 0 22 1 18 3 8 3 14 4 12 5 16 6 7 6 10 6 20 8 9 8 11 9 18 11 24 12 13 12 19 14 15 14 27 15 21 16 17 16 26 18 19 18 20 21 22 21 23 24 25 24 26 -0.009897921 -686.863692232470 -0.68297 0.19204 -0.49094 -0.46052 0.05623 -0.40429 -0.14179 0.61810 0.47631 0.79457 2.01964 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:-1.1426,-1.2745,-1.0162;-1.2717,-.3384,-.7511;-1.974,-1.5799,-1.3876;1.8004,.358,.5718;.7071,1.1487,-2.7637;-.6981,-3.9052,3.7981;-2.7806,3.0045,.5907;-3.2735,3.5421,-.0332;1.0219,.3864,1.2274;.2607,.8653,.75;-2.7134,3.5211,1.3967;.7076,-.6157,1.396;.4276,2.0109,-2.4214;1.2288,2.5333,-2.3373;2.7675,.2515,-.6228;2.3436,-.2425,-1.353;-.8734,-2.9793,3.6138;-.8417,-2.5291,4.4609;-.8574,1.3217,-.228;-.423,1.7082,-1.0335;-1.5529,1.9472,.0799;1.1173,-.7923,-2.5422;.3097,-1.1228,-2.0984;1.3089,-1.3881,-3.2703;.2613,-1.9385,1.4189;-.363,-2.053,.6866;-.1447,-2.3041,2.2384;3.6403,-.1218,-.4791; 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 594.1903516161 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 2.472e-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 0.027 sec Total time needed 0.035 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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