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 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 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 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.6998,.4703,.4148;2.158,1.101,-.1334;3.5765,.849,.4956;-3.3591,1.5834,-.5707;-2.5253,-.5434,-.4202;2.3001,-1.1565,-.4682;1.0414,1.959,-.9878;.6546,1.287,-1.5769;-.8036,2.0286,1.1809;-.8492,2.7602,1.7996;.3548,2.1494,-.3267;-.309,1.2927,1.6543;-2.0355,-1.3284,-.745;-1.4457,-.9938,-1.4398;-3.1257,1.006,.1576;-2.3463,1.4189,.5809;1.7656,-1.8314,-.9204;1.1573,-2.1565,-.234;.1187,-.3453,-2.3292;.2253,-.4961,-3.2703;.772,-.9465,-1.8733;-.2984,-2.1531,.9903;-1.0288,-1.8622,.3645;-.6005,-2.9599,1.4106;.5805,.1287,2.2798;1.4428,.2152,1.8406;.2295,-.7279,1.9659; 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 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 617.1179711259 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 3.008e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.008 sec Total time needed 0.018 sec 0 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 4 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.6998,.4703,.4148;2.158,1.101,-.1334;3.5765,.849,.4956;-3.3591,1.5834,-.5707;-2.5253,-.5434,-.4202;2.3001,-1.1565,-.4682;1.0414,1.959,-.9878;.6546,1.287,-1.5769;-.8036,2.0286,1.1809;-.8492,2.7602,1.7996;.3548,2.1494,-.3267;-.309,1.2927,1.6543;-2.0355,-1.3284,-.745;-1.4457,-.9938,-1.4398;-3.1257,1.006,.1576;-2.3463,1.4189,.5809;1.7656,-1.8314,-.9204;1.1573,-2.1565,-.234;.1187,-.3453,-2.3292;.2253,-.4961,-3.2703;.772,-.9465,-1.8733;-.2984,-2.1531,.9903;-1.0288,-1.8622,.3645;-.6005,-2.9599,1.4106;.5805,.1287,2.2798;1.4428,.2152,1.8406;.2295,-.7279,1.9659; -686.55556988 617.11797113 -1303.67354101 -2176.85338430 873.17984329 -1368.93604050 682.38047061 2.00611843 44.999905572995 44.999905572995 89.999811145989 -45.100453847314 -4.025427439051 -49.125881286365 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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-11.7641 -11.6959 -10.9701 -10.3560 -10.2726 -10.2312 -10.1450 -9.8032 -9.7940 -9.7674 -9.7323 -9.5442 2.5491 3.5300 3.7465 3.8973 4.3399 5.8653 6.1298 6.3233 6.4414 7.9703 8.3274 8.5967 8.9196 9.0895 9.4355 9.7123 10.0519 10.2778 21.9398 22.7336 23.0967 23.1880 23.5612 23.8264 23.9303 24.0366 24.6551 24.8338 25.0735 25.1920 25.8285 25.9700 26.6799 26.7672 27.0731 27.3494 27.4203 27.8573 28.3089 28.6583 29.0835 29.8112 30.1057 30.5170 30.9947 31.0816 31.1191 31.6675 32.0548 32.4666 32.6475 32.8093 33.3792 33.8500 34.2511 34.5751 34.8800 35.4311 36.8637 38.2953 38.4683 38.7732 38.9429 45.9391 47.2684 48.0404 48.0970 48.1820 48.2832 48.3643 48.4484 48.4857 48.5348 48.6097 48.6988 48.7470 48.7651 48.8044 48.8374 48.8701 48.9960 49.1112 49.2034 49.3031 49.4126 49.5229 50.1550 50.6132 51.0625 52.2391 53.1176 53.3712 53.8307 53.9150 54.2216 54.3866 54.4843 54.6383 55.0251 67.7066 68.2917 68.8171 68.9403 69.7462 69.7834 70.1604 70.2167 70.8131 73.6460 74.2002 74.3598 74.6460 75.4283 75.5716 75.7067 76.7681 76.9339 686.3153 688.6709 691.3164 692.3874 694.3619 694.7600 695.7166 696.3496 696.6045 -0.0000000 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 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 -0.887244 0.458059 0.428134 0.415184 0.455395 0.445954 -0.896020 0.446058 -0.889679 0.429492 0.443049 0.468926 -0.907958 0.439386 -0.863715 0.454284 -0.890642 0.445355 -0.884318 0.427710 0.459098 -0.892136 0.467640 0.429165 -0.900945 0.444372 0.455396 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 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 8.8872 0.5419 0.5719 0.5848 0.5446 0.5540 8.8960 0.5539 8.8897 0.5705 0.5570 0.5311 8.9080 0.5606 8.8637 0.5457 8.8906 0.5546 8.8843 0.5723 0.5409 8.8921 0.5324 0.5708 8.9009 0.5556 0.5446 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 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6 3 14 4 12 4 14 5 16 6 7 6 10 7 18 8 9 8 10 8 11 8 15 11 24 12 13 12 22 13 18 14 15 16 17 16 20 17 21 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010700730 -686.482954556316 0.43427 -0.06306 0.37121 0.78689 -0.08564 0.70126 -0.23619 0.08750 -0.14869 0.80726 2.05189 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 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 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 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.6995,.472,.418;2.161,1.0965,-.141;3.5771,.8486,.4967;-3.365,1.5837,-.5669;-2.5231,-.5429,-.4177;2.3,-1.1561,-.4666;1.0426,1.9576,-.9862;.6556,1.2874,-1.5774;-.8036,2.0291,1.1796;-.849,2.7606,1.7984;.3547,2.1499,-.3272;-.3099,1.2923,1.653;-2.0352,-1.3277,-.7457;-1.446,-.9915,-1.4406;-3.1268,1.0055,.1593;-2.3458,1.4184,.5796;1.7643,-1.8299,-.9191;1.1571,-2.157,-.2326;.1192,-.3452,-2.3285;.2254,-.4943,-3.2697;.774,-.9458,-1.8733;-.2999,-2.1531,.9902;-1.0288,-1.8679,.3597;-.6,-2.9598,1.4125;.5799,.1297,2.2782;1.4437,.2151,1.8416;.2292,-.7272,1.9652; 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 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 617.2047688430 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 3.006e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.008 sec Total time needed 0.018 sec 0 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 4 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.6995,.472,.418;2.161,1.0965,-.141;3.5771,.8486,.4967;-3.365,1.5837,-.5669;-2.5231,-.5429,-.4177;2.3,-1.1561,-.4666;1.0426,1.9576,-.9862;.6556,1.2874,-1.5774;-.8036,2.0291,1.1796;-.849,2.7606,1.7984;.3547,2.1499,-.3272;-.3099,1.2923,1.653;-2.0352,-1.3277,-.7457;-1.446,-.9915,-1.4406;-3.1268,1.0055,.1593;-2.3458,1.4184,.5796;1.7643,-1.8299,-.9191;1.1571,-2.157,-.2326;.1192,-.3452,-2.3285;.2254,-.4943,-3.2697;.774,-.9458,-1.8733;-.2999,-2.1531,.9902;-1.0288,-1.8679,.3597;-.6,-2.9598,1.4125;.5799,.1297,2.2782;1.4437,.2151,1.8416;.2292,-.7272,1.9652; -686.55559433 617.20476884 -1303.76036317 -2177.03888355 873.27852038 -1368.93517457 682.37958024 2.00611978 44.999902479803 44.999902479803 89.999804959606 -45.100462066013 -4.025492341177 -49.125954407190 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 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76.7886 76.9680 686.3229 688.6746 691.3226 692.3884 694.3686 694.7577 695.7114 696.3616 696.6114 -0.0000000 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 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 -0.887351 0.458336 0.427981 0.415195 0.455462 0.445782 -0.896310 0.446023 -0.889704 0.429400 0.443370 0.469158 -0.908083 0.439462 -0.863846 0.454285 -0.890719 0.445502 -0.884317 0.427587 0.459251 -0.892182 0.467833 0.428948 -0.901245 0.444780 0.455400 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 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 8.8874 0.5417 0.5720 0.5848 0.5445 0.5542 8.8963 0.5540 8.8897 0.5706 0.5566 0.5308 8.9081 0.5605 8.8638 0.5457 8.8907 0.5545 8.8843 0.5724 0.5407 8.8922 0.5322 0.5711 8.9012 0.5552 0.5446 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 -0.8874 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2 0 5 0 25 1 6 3 14 4 12 4 14 5 16 6 7 6 10 7 18 8 9 8 10 8 11 8 15 11 24 12 13 12 22 13 18 14 15 16 17 16 20 17 21 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010701569 -686.482954713497 0.44145 -0.06415 0.37730 0.77753 -0.08340 0.69414 -0.24818 0.08985 -0.15833 0.80576 2.04808 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 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 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 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.7008,.471,.4164;2.1593,1.1006,-.1342;3.578,.8481,.4971;-3.3697,1.583,-.5633;-2.5227,-.5434,-.4183;2.3001,-1.1564,-.4662;1.0441,1.9562,-.9866;.6562,1.2861,-1.5773;-.8033,2.0291,1.1783;-.8491,2.7608,1.7968;.3565,2.1501,-.3277;-.309,1.2927,1.6519;-2.0346,-1.3279,-.7462;-1.4452,-.991,-1.441;-3.1271,1.0043,.161;-2.3456,1.4182,.5793;1.7637,-1.8295,-.919;1.1566,-2.1571,-.2326;.1199,-.345,-2.3285;.2258,-.4937,-3.2698;.7736,-.9469,-1.873;-.2999,-2.1545,.9891;-1.0293,-1.866,.3607;-.6017,-2.9598,1.4127;.58,.13,2.2766;1.4438,.2157,1.8399;.2289,-.7266,1.9635; 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 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 617.2554840151 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 3.005e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.021 sec Total time needed 0.031 sec 0 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 4 143.9946 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76.7891 76.9661 686.3254 688.6740 691.3237 692.3948 694.3725 694.7641 695.7241 696.3632 696.6163 0.0000000 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 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 -0.887523 0.458398 0.427988 0.415228 0.455426 0.446030 -0.896305 0.446219 -0.889764 0.429388 0.443265 0.469094 -0.908009 0.439482 -0.863947 0.454297 -0.890874 0.445593 -0.884457 0.427602 0.459443 -0.892257 0.467797 0.429002 -0.901119 0.444631 0.455373 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 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 8.8875 0.5416 0.5720 0.5848 0.5446 0.5540 8.8963 0.5538 8.8898 0.5706 0.5567 0.5309 8.9080 0.5605 8.8639 0.5457 8.8909 0.5544 8.8845 0.5724 0.5406 8.8923 0.5322 0.5710 8.9011 0.5554 0.5446 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 -0.8875 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0 5 0 25 1 6 3 14 4 12 4 14 5 16 6 7 6 10 7 18 8 9 8 10 8 11 8 15 11 24 12 13 12 22 13 18 14 15 16 17 16 20 17 21 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010703439 -686.482965451426 0.43231 -0.06244 0.36987 0.78810 -0.08582 0.70227 -0.23607 0.08663 -0.14943 0.80766 2.05292 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 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 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 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.7014,.4714,.4177;2.1601,1.0995,-.1352;3.5787,.8483,.4977;-3.3744,1.5811,-.5586;-2.524,-.5438,-.4216;2.2986,-1.1549,-.4661;1.0459,1.9561,-.9869;.6591,1.2842,-1.5764;-.8031,2.0295,1.1768;-.8494,2.7611,1.7954;.3585,2.1486,-.3273;-.3079,1.2934,1.6503;-2.0337,-1.3281,-.7471;-1.4432,-.9915,-1.4408;-3.1272,1.0023,.1642;-2.3461,1.4185,.5809;1.7639,-1.8295,-.9188;1.1551,-2.1559,-.2333;.1205,-.3445,-2.3285;.2269,-.4938,-3.2696;.7737,-.9463,-1.8717;-.3001,-2.1554,.9886;-1.0301,-1.8628,.3626;-.6037,-2.96,1.4121;.5794,.1302,2.2753;1.4428,.2167,1.8379;.2283,-.7262,1.9617; 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 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 617.2909403623 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 3.004e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.009 sec Total time needed 0.019 sec 0 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 4 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.7014,.4714,.4177;2.1601,1.0995,-.1352;3.5787,.8483,.4977;-3.3744,1.5811,-.5586;-2.524,-.5438,-.4216;2.2986,-1.1549,-.4661;1.0459,1.9561,-.9869;.6591,1.2842,-1.5764;-.8031,2.0295,1.1768;-.8494,2.7611,1.7954;.3585,2.1486,-.3273;-.3079,1.2934,1.6503;-2.0337,-1.3281,-.7471;-1.4432,-.9915,-1.4408;-3.1272,1.0023,.1642;-2.3461,1.4185,.5809;1.7639,-1.8295,-.9188;1.1551,-2.1559,-.2333;.1205,-.3445,-2.3285;.2269,-.4938,-3.2696;.7737,-.9463,-1.8717;-.3001,-2.1554,.9886;-1.0301,-1.8628,.3626;-.6037,-2.96,1.4121;.5794,.1302,2.2753;1.4428,.2167,1.8379;.2283,-.7262,1.9617; -686.55565834 617.29094036 -1303.84659870 -2177.20570262 873.35910392 -1368.93531244 682.37965411 2.00611977 44.999905288954 44.999905288954 89.999810577909 -45.100502845807 -4.025582176592 -49.126085022399 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 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75.7284 76.7974 76.9572 686.3207 688.6774 691.3314 692.4044 694.3772 694.7775 695.7308 696.3732 696.6180 -0.0000000 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 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 -0.887602 0.458261 0.428142 0.415219 0.455390 0.445938 -0.896303 0.446228 -0.889758 0.429407 0.443299 0.469033 -0.907994 0.439534 -0.864019 0.454313 -0.890833 0.445712 -0.884501 0.427746 0.459300 -0.892283 0.467727 0.429160 -0.901151 0.444722 0.455312 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 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 8.8876 0.5417 0.5719 0.5848 0.5446 0.5541 8.8963 0.5538 8.8898 0.5706 0.5567 0.5310 8.9080 0.5605 8.8640 0.5457 8.8908 0.5543 8.8845 0.5723 0.5407 8.8923 0.5323 0.5708 8.9012 0.5553 0.5447 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 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0 2 0 5 0 25 1 6 3 14 4 12 4 14 5 16 6 7 6 10 7 18 8 9 8 10 8 11 8 15 11 24 12 13 12 22 13 18 14 15 16 17 16 20 17 21 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010706602 -686.482967520639 0.42384 -0.06106 0.36278 0.79229 -0.08725 0.70504 -0.23722 0.08640 -0.15081 0.80712 2.05153 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 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 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 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.7014,.4714,.4177;2.1601,1.0995,-.1352;3.5787,.8483,.4977;-3.3744,1.5811,-.5586;-2.524,-.5438,-.4216;2.2986,-1.1549,-.4661;1.0459,1.9561,-.9869;.6591,1.2842,-1.5764;-.8031,2.0295,1.1768;-.8494,2.7611,1.7954;.3585,2.1486,-.3273;-.3079,1.2934,1.6503;-2.0337,-1.3281,-.7471;-1.4432,-.9915,-1.4408;-3.1272,1.0023,.1642;-2.3461,1.4185,.5809;1.7639,-1.8295,-.9188;1.1551,-2.1559,-.2333;.1205,-.3445,-2.3285;.2269,-.4938,-3.2696;.7737,-.9463,-1.8717;-.3001,-2.1554,.9886;-1.0301,-1.8628,.3626;-.6037,-2.96,1.4121;.5794,.1302,2.2753;1.4428,.2167,1.8379;.2283,-.7262,1.9617; 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 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 617.2909403623 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 3.004e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.008 sec Total time needed 0.018 sec 0 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 4 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.7014,.4714,.4177;2.1601,1.0995,-.1352;3.5787,.8483,.4977;-3.3744,1.5811,-.5586;-2.524,-.5438,-.4216;2.2986,-1.1549,-.4661;1.0459,1.9561,-.9869;.6591,1.2842,-1.5764;-.8031,2.0295,1.1768;-.8494,2.7611,1.7954;.3585,2.1486,-.3273;-.3079,1.2934,1.6503;-2.0337,-1.3281,-.7471;-1.4432,-.9915,-1.4408;-3.1272,1.0023,.1642;-2.3461,1.4185,.5809;1.7639,-1.8295,-.9188;1.1551,-2.1559,-.2333;.1205,-.3445,-2.3285;.2269,-.4938,-3.2696;.7737,-.9463,-1.8717;-.3001,-2.1554,.9886;-1.0301,-1.8628,.3626;-.6037,-2.96,1.4121;.5794,.1302,2.2753;1.4428,.2167,1.8379;.2283,-.7262,1.9617; -686.55565492 617.29094036 -1303.84659528 -2177.20572767 873.35913239 -1368.93511258 682.37945767 2.00612005 44.999905288679 44.999905288679 89.999810577358 -45.100497027214 -4.025582068796 -49.126079096010 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 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