Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 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 B F F F O H H H H H O H O H H H O H O H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,11,5,7;13;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3HH2HHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;s5;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.0855,-.6229,-.2446;-1.0526,-1.3085,.109;-.2397,.5823,-.9071;.8682,-.3225,.864;.8568,-1.4429,-1.2354;-1.4751,1.3796,-.2117;1.8773,-1.0861,-1.624;3.3523,.4761,.7783;-1.1446,1.9884,3.3177;-3.7508,-.9132,-.1214;2.9936,-.6912,-1.9891;2.9754,-.1172,-2.7625;-2.2222,1.6445,.3838;-1.8869,1.5493,1.3535;3.4578,-.2103,-1.2378;-3.0053,.9897,.2194;-1.3434,1.2731,2.7073;-.6064,.6541,2.7266;3.9838,.5175,.0541;4.8407,.2776,.4166;-4.0623,-.0126,.0144;-4.7782,.1465,-.6078;.8089,-2.3972,-1.1104; 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 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 672.4782821043 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 1.877e-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 5 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,11,5,7;13;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3HH2HHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;s5;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.0855,-.6229,-.2446;-1.0526,-1.3085,.109;-.2397,.5823,-.9071;.8682,-.3225,.864;.8568,-1.4429,-1.2354;-1.4751,1.3796,-.2117;1.8773,-1.0861,-1.624;3.3523,.4761,.7783;-1.1446,1.9884,3.3177;-3.7508,-.9132,-.1214;2.9936,-.6912,-1.9891;2.9754,-.1172,-2.7625;-2.2222,1.6445,.3838;-1.8869,1.5493,1.3535;3.4578,-.2103,-1.2378;-3.0053,.9897,.2194;-1.3434,1.2731,2.7073;-.6064,.6541,2.7266;3.9838,.5175,.0541;4.8407,.2776,.4166;-4.0623,-.0126,.0144;-4.7782,.1465,-.6078;.8089,-2.3972,-1.1104; -782.04700442 672.47828210 -1454.52528652 -2410.28143602 955.75614950 -1559.38471109 777.33770668 2.00605824 46.000025755986 46.000025755986 92.000051511971 -49.269530099177 -4.186971374015 -53.456501473192 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 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 0.0000 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 0.0000 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 0.0000 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 -685.7177 -685.2964 -685.2334 -535.9784 -535.1906 -535.1204 -535.1089 -535.1086 -534.6766 -196.0734 -39.4991 -38.2486 -38.0270 -36.4575 -35.6988 -35.1245 -34.9528 -34.8744 -34.4833 -22.0264 -21.8562 -21.7158 -21.3345 -21.1047 -20.9385 -20.9205 -20.4872 -19.8189 -19.0681 -18.8582 -18.0076 -17.5378 -16.8010 -16.6621 -16.5929 -16.5384 -16.1374 -15.9802 -15.8739 -15.6063 -15.2259 -15.0634 -14.9645 -14.7934 -14.6710 -14.4447 -1.0448 -0.7018 -0.3989 0.1186 0.6646 1.5780 1.6991 1.7885 2.0435 3.8398 4.2440 4.5342 4.7971 5.3810 5.7058 5.9546 6.9006 8.0232 8.9664 9.9058 11.2562 17.0217 17.6745 17.8605 18.4186 18.5800 19.1483 19.7161 20.3317 20.5442 20.9651 21.6028 21.8456 21.9578 22.4761 22.6840 22.8193 23.1339 23.7401 24.4683 24.9577 25.7463 26.3195 26.5599 27.1151 27.4612 27.6937 27.8369 28.2837 28.5613 28.8651 28.8904 29.3259 29.6160 30.2944 30.4689 31.1673 31.2726 31.4878 31.6565 32.5953 32.7590 33.5008 33.7427 34.1712 35.2220 36.0363 37.8309 38.4610 41.5012 41.9316 42.1050 42.4657 42.8526 43.1636 43.4771 43.5872 43.7851 43.8118 43.9578 44.0761 44.2619 44.3230 44.6464 44.9283 45.1140 45.2706 45.6069 45.8147 45.9537 46.2203 47.0842 47.8913 48.5106 48.7839 48.8788 50.5486 52.9411 56.9128 60.5577 60.9894 61.3057 61.3381 62.6381 64.6634 65.0680 66.2920 67.8928 68.1926 68.5516 68.8224 69.2636 72.1021 73.8223 74.9107 77.3670 78.7056 84.4220 85.2189 85.4819 266.9828 683.2792 683.8024 686.8130 689.5405 692.9327 693.5639 886.4433 887.4351 895.7650 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 B F F F O H H H H H O H O H H H O H O H O H H 0.742577 -0.370827 -0.398745 -0.383782 -0.760469 0.520137 0.541878 0.460594 0.471144 0.474611 -0.863462 0.474930 -0.859268 0.516316 0.499820 0.516820 -0.831231 0.476545 -0.827590 0.462957 -0.826422 0.472907 0.490560 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2574 9.3708 9.3987 9.3838 8.7605 0.4799 0.4581 0.5394 0.5289 0.5254 8.8635 0.5251 8.8593 0.4837 0.5002 0.4832 8.8312 0.5235 8.8276 0.5370 8.8264 0.5271 0.5094 5.0000 9.0000 9.0000 9.0000 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 1.0000 0.7426 -0.3708 -0.3987 -0.3838 -0.7605 0.5201 0.5419 0.4606 0.4711 0.4746 -0.8635 0.4749 -0.8593 0.5163 0.4998 0.5168 -0.8312 0.4765 -0.8276 0.4630 -0.8264 0.4729 0.4906 3.5962 1.0380 1.0160 1.0248 1.8814 0.7533 0.7096 0.7773 0.7629 0.7629 1.7201 0.7604 1.7549 0.7567 0.7740 0.7565 1.7398 0.7640 1.7307 0.7693 1.7468 0.7610 0.7442 3.5962 1.0380 1.0160 1.0248 1.8814 0.7533 0.7096 0.7773 0.7629 0.7629 1.7201 0.7604 1.7549 0.7567 0.7740 0.7565 1.7398 0.7640 1.7307 0.7693 1.7468 0.7610 0.7442 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 0.9891 0.8313 0.9567 0.7363 0.1404 0.3719 0.7320 0.6076 0.3281 0.7589 0.7599 0.7513 0.7561 0.5832 0.5394 0.5330 0.2152 0.1868 0.2198 0.7424 0.7678 0.7583 0 1 0 2 0 3 0 4 2 5 4 6 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.007791995 -781.984139725964 1.11160 -0.77534 0.33626 4.19190 -3.93914 0.25276 1.25259 -0.97688 0.27571 0.50297 1.27845 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 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 B F F F O H H H H H O H O H H H O H O H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,11,5,7;13;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3HH2HHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;s5;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.0852,-.6205,-.2439;-1.053,-1.3064,.1076;-.2382,.5855,-.9067;.8673,-.3209,.8657;.8574,-1.4415,-1.2348;-1.474,1.3831,-.2119;1.8779,-1.0858,-1.6237;3.3569,.476,.7803;-1.1439,1.9883,3.3152;-3.7512,-.9153,-.1201;2.9932,-.69,-1.9893;2.9733,-.1155,-2.7624;-2.2233,1.6455,.3817;-1.8904,1.548,1.352;3.4569,-.2102,-1.2372;-3.0044,.9895,.2148;-1.3446,1.2719,2.7063;-.6078,.6519,2.7278;3.9861,.5133,.0539;4.8445,.274,.4139;-4.0621,-.0143,.015;-4.7807,.1437,-.6042;.8076,-2.3959,-1.107; 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 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 672.4530665200 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 1.877e-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 0.024 sec Total time needed 0.030 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 5 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,11,5,7;13;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3HH2HHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;s5;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.0852,-.6205,-.2439;-1.053,-1.3064,.1076;-.2382,.5855,-.9067;.8673,-.3209,.8657;.8574,-1.4415,-1.2348;-1.474,1.3831,-.2119;1.8779,-1.0858,-1.6237;3.3569,.476,.7803;-1.1439,1.9883,3.3152;-3.7512,-.9153,-.1201;2.9932,-.69,-1.9893;2.9733,-.1155,-2.7624;-2.2233,1.6455,.3817;-1.8904,1.548,1.352;3.4569,-.2102,-1.2372;-3.0044,.9895,.2148;-1.3446,1.2719,2.7063;-.6078,.6519,2.7278;3.9861,.5133,.0539;4.8445,.274,.4139;-4.0621,-.0143,.015;-4.7807,.1437,-.6042;.8076,-2.3959,-1.107; -782.04700822 672.45306652 -1454.50007474 -2410.23592040 955.73584566 -1559.37993503 777.33292681 2.00606443 46.000026202640 46.000026202640 92.000052405280 -49.268910988377 -4.186903810998 -53.455814799376 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 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 0.0000 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 0.0000 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 0.0000 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 -685.7173 -685.2948 -685.2420 -535.9866 -535.1734 -535.1174 -535.1105 -535.1041 -534.6804 -196.0762 -39.4971 -38.2496 -38.0284 -36.4633 -35.6927 -35.1183 -34.9484 -34.8667 -34.4796 -22.0221 -21.8550 -21.7130 -21.3278 -21.1088 -20.9293 -20.9136 -20.4921 -19.8131 -19.0647 -18.8594 -18.0079 -17.5374 -16.7997 -16.6612 -16.5933 -16.5368 -16.1401 -15.9785 -15.8737 -15.6066 -15.2278 -15.0592 -14.9601 -14.7904 -14.6639 -14.4468 -1.0451 -0.7018 -0.3987 0.1179 0.6651 1.5781 1.7009 1.7846 2.0397 3.8382 4.2526 4.5341 4.7891 5.3779 5.7100 5.9457 6.9057 8.0150 8.9618 9.9066 11.2495 17.0251 17.6716 17.8525 18.4209 18.5816 19.1476 19.7152 20.3372 20.5386 20.9582 21.6018 21.8462 21.9623 22.4694 22.6850 22.8181 23.1327 23.7392 24.4631 24.9634 25.7489 26.3265 26.5681 27.1189 27.4620 27.7018 27.8398 28.2819 28.5616 28.8659 28.8880 29.3266 29.6188 30.2975 30.4690 31.1657 31.2744 31.4898 31.6581 32.5870 32.7556 33.4943 33.7362 34.1580 35.2166 36.0360 37.8358 38.4615 41.5012 41.9237 42.0946 42.4593 42.8516 43.1632 43.4785 43.5916 43.7861 43.8153 43.9582 44.0798 44.2595 44.3220 44.6430 44.9324 45.1141 45.2582 45.6117 45.8140 45.9507 46.2150 47.0944 47.8963 48.5088 48.7894 48.8904 50.5483 52.9306 56.8765 60.5840 60.9851 61.3003 61.3383 62.6320 64.6638 65.0721 66.2783 67.8752 68.1906 68.5411 68.8133 69.2309 72.1432 73.7958 74.8926 77.3628 78.7235 84.4120 85.2155 85.4736 266.9628 683.2743 683.7983 686.8062 689.5604 692.9228 693.5789 886.4367 887.4266 895.7601 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 B F F F O H H H H H O H O H H H O H O H O H H 0.743153 -0.370723 -0.398963 -0.383869 -0.760911 0.520192 0.541862 0.460765 0.470963 0.474578 -0.863596 0.474928 -0.858972 0.516342 0.500046 0.516720 -0.831121 0.476468 -0.827802 0.463126 -0.826458 0.472875 0.490398 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2568 9.3707 9.3990 9.3839 8.7609 0.4798 0.4581 0.5392 0.5290 0.5254 8.8636 0.5251 8.8590 0.4837 0.5000 0.4833 8.8311 0.5235 8.8278 0.5369 8.8265 0.5271 0.5096 5.0000 9.0000 9.0000 9.0000 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 1.0000 0.7432 -0.3707 -0.3990 -0.3839 -0.7609 0.5202 0.5419 0.4608 0.4710 0.4746 -0.8636 0.4749 -0.8590 0.5163 0.5000 0.5167 -0.8311 0.4765 -0.8278 0.4631 -0.8265 0.4729 0.4904 3.5955 1.0382 1.0158 1.0248 1.8808 0.7532 0.7097 0.7771 0.7630 0.7629 1.7199 0.7604 1.7553 0.7567 0.7737 0.7567 1.7399 0.7640 1.7304 0.7692 1.7468 0.7610 0.7443 3.5955 1.0382 1.0158 1.0248 1.8808 0.7532 0.7097 0.7771 0.7630 0.7629 1.7199 0.7604 1.7553 0.7567 0.7737 0.7567 1.7399 0.7640 1.7304 0.7692 1.7468 0.7610 0.7443 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 0.9891 0.8311 0.9568 0.7356 0.1404 0.3718 0.7321 0.6076 0.3282 0.7589 0.7601 0.7513 0.7561 0.5829 0.5398 0.5333 0.2149 0.1868 0.2197 0.7425 0.7677 0.7583 0 1 0 2 0 3 0 4 2 5 4 6 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.007791864 -781.984151901317 1.11118 -0.77540 0.33578 4.17404 -3.92049 0.25355 1.25316 -0.97329 0.27987 0.50534 1.28446 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 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 B F F F O H H H H H O H O H H H O H O H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,11,5,7;13;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3HH2HHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;s5;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.0853,-.6164,-.2421;-1.0531,-1.3023,.1082;-.2367,.59,-.9054;.8668,-.317,.8681;.8578,-1.4388,-1.2332;-1.4775,1.385,-.2168;1.8779,-1.0835,-1.6234;3.3666,.4739,.7832;-1.1443,1.9868,3.3112;-3.7505,-.9186,-.1205;2.9922,-.6877,-1.9902;2.9704,-.1111,-2.7616;-2.2257,1.6473,.3783;-1.8894,1.5503,1.3471;3.4578,-.2118,-1.2364;-3.0063,.9902,.2164;-1.349,1.2695,2.7044;-.6137,.6476,2.7285;3.9919,.5061,.0532;4.8522,.2663,.4083;-4.0616,-.0178,.0152;-4.7847,.1386,-.5992;.8062,-2.3927,-1.1006; 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 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 672.4360380125 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 1.876e-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 0.110 sec Total time needed 0.155 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 5 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,11,5,7;13;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3HH2HHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;s5;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.0853,-.6164,-.2421;-1.0531,-1.3023,.1082;-.2367,.59,-.9054;.8668,-.317,.8681;.8578,-1.4388,-1.2332;-1.4775,1.385,-.2168;1.8779,-1.0835,-1.6234;3.3666,.4739,.7832;-1.1443,1.9868,3.3112;-3.7505,-.9186,-.1205;2.9922,-.6877,-1.9902;2.9704,-.1111,-2.7616;-2.2257,1.6473,.3783;-1.8894,1.5503,1.3471;3.4578,-.2118,-1.2364;-3.0063,.9902,.2164;-1.349,1.2695,2.7044;-.6137,.6476,2.7285;3.9919,.5061,.0532;4.8522,.2663,.4083;-4.0616,-.0178,.0152;-4.7847,.1386,-.5992;.8062,-2.3927,-1.1006; -782.04700388 672.43603801 -1454.48304190 -2410.20696312 955.72392122 -1559.37816183 777.33115795 2.00606671 46.000024520084 46.000024520084 92.000049040167 -49.268665526944 -4.186864208818 -53.455529735762 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 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 0.0000 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 0.0000 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 0.0000 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 -685.7173 -685.2935 -685.2454 -535.9922 -535.1704 -535.1110 -535.1059 -535.1036 -534.6826 -196.0773 -39.4960 -38.2506 -38.0291 -36.4699 -35.6867 -35.1126 -34.9456 -34.8630 -34.4773 -22.0203 -21.8520 -21.7127 -21.3218 -21.1119 -20.9227 -20.9041 -20.5009 -19.8080 -19.0614 -18.8604 -18.0094 -17.5381 -16.7990 -16.6615 -16.5942 -16.5351 -16.1425 -15.9767 -15.8729 -15.6043 -15.2286 -15.0576 -14.9550 -14.7875 -14.6581 -14.4506 -1.0437 -0.7015 -0.3962 0.1188 0.6679 1.5801 1.7055 1.7806 2.0350 3.8404 4.2605 4.5304 4.7876 5.3690 5.7050 5.9403 6.9158 8.0052 8.9598 9.9062 11.2479 17.0358 17.6625 17.8459 18.4235 18.5810 19.1461 19.7126 20.3440 20.5376 20.9461 21.6000 21.8506 21.9733 22.4643 22.6860 22.8165 23.1317 23.7402 24.4581 24.9698 25.7530 26.3390 26.5688 27.1273 27.4595 27.7040 27.8470 28.2861 28.5632 28.8697 28.8847 29.3249 29.6204 30.2984 30.4746 31.1669 31.2741 31.4947 31.6571 32.5745 32.7566 33.4912 33.7285 34.1432 35.2053 36.0410 37.8336 38.4597 41.4992 41.9225 42.0875 42.4550 42.8519 43.1632 43.4764 43.5959 43.7912 43.8183 43.9571 44.0811 44.2576 44.3184 44.6375 44.9356 45.1129 45.2508 45.6182 45.8136 45.9439 46.2077 47.1043 47.9007 48.5089 48.7926 48.8950 50.5504 52.9247 56.8460 60.6339 60.9844 61.3001 61.3415 62.6238 64.6666 65.0767 66.2666 67.8490 68.1942 68.5406 68.8073 69.1937 72.1887 73.7639 74.8703 77.3539 78.7327 84.4018 85.2173 85.4706 266.9482 683.2685 683.7958 686.7965 689.5737 692.9112 693.5895 886.4319 887.4243 895.7601 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 B F F F O H H H H H O H O H H H O H O H O H H 0.743476 -0.370611 -0.399178 -0.383800 -0.761591 0.520260 0.541939 0.460996 0.470714 0.474559 -0.863702 0.474904 -0.858463 0.516103 0.500259 0.516873 -0.830860 0.476412 -0.827911 0.463290 -0.826844 0.472868 0.490305 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2565 9.3706 9.3992 9.3838 8.7616 0.4797 0.4581 0.5390 0.5293 0.5254 8.8637 0.5251 8.8585 0.4839 0.4997 0.4831 8.8309 0.5236 8.8279 0.5367 8.8268 0.5271 0.5097 5.0000 9.0000 9.0000 9.0000 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 1.0000 0.7435 -0.3706 -0.3992 -0.3838 -0.7616 0.5203 0.5419 0.4610 0.4707 0.4746 -0.8637 0.4749 -0.8585 0.5161 0.5003 0.5169 -0.8309 0.4764 -0.8279 0.4633 -0.8268 0.4729 0.4903 3.5952 1.0384 1.0156 1.0249 1.8799 0.7532 0.7096 0.7768 0.7632 0.7630 1.7197 0.7604 1.7562 0.7571 0.7734 0.7566 1.7403 0.7641 1.7303 0.7690 1.7461 0.7610 0.7444 3.5952 1.0384 1.0156 1.0249 1.8799 0.7532 0.7096 0.7768 0.7632 0.7630 1.7197 0.7604 1.7562 0.7571 0.7734 0.7566 1.7403 0.7641 1.7303 0.7690 1.7461 0.7610 0.7444 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 0.9892 0.8309 0.9573 0.7350 0.1404 0.3714 0.7322 0.6076 0.3285 0.7589 0.7604 0.7513 0.7561 0.5824 0.5402 0.5338 0.2149 0.1869 0.2192 0.7426 0.7675 0.7583 0 1 0 2 0 3 0 4 2 5 4 6 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.007791999 -781.984150005424 1.11039 -0.77118 0.33920 4.14073 -3.88804 0.25269 1.24551 -0.96034 0.28517 0.51013 1.29665 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 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 B F F F O H H H H H O H O H H H O H O H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,11,5,7;13;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3HH2HHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;s5;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.0857,-.6138,-.2406;-1.0526,-1.2992,.1109;-.2367,.5919,-.9048;.8677,-.3138,.8688;.8575,-1.4371,-1.2315;-1.4772,1.3876,-.2167;1.8774,-1.0816,-1.623;3.3743,.4699,.7845;-1.1446,1.9862,3.3084;-3.7506,-.92,-.1195;2.9913,-.6857,-1.9906;2.9686,-.1081,-2.7612;-2.2277,1.6482,.3765;-1.8948,1.5489,1.346;3.4588,-.211,-1.2368;-3.0067,.9902,.2112;-1.352,1.2686,2.7031;-.6175,.646,2.726;3.9976,.5019,.0529;4.8583,.2595,.405;-4.0624,-.0195,.0163;-4.7881,.1351,-.5954;.8062,-2.3903,-1.0967; 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 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 672.4312112767 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 1.877e-02 Time for diagonalization 0.007 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.011 sec Total time needed 0.018 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 5 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,11,5,7;13;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3HH2HHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;s5;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.0857,-.6138,-.2406;-1.0526,-1.2992,.1109;-.2367,.5919,-.9048;.8677,-.3138,.8688;.8575,-1.4371,-1.2315;-1.4772,1.3876,-.2167;1.8774,-1.0816,-1.623;3.3743,.4699,.7845;-1.1446,1.9862,3.3084;-3.7506,-.92,-.1195;2.9913,-.6857,-1.9906;2.9686,-.1081,-2.7612;-2.2277,1.6482,.3765;-1.8948,1.5489,1.346;3.4588,-.211,-1.2368;-3.0067,.9902,.2112;-1.352,1.2686,2.7031;-.6175,.646,2.726;3.9976,.5019,.0529;4.8583,.2595,.405;-4.0624,-.0195,.0163;-4.7881,.1351,-.5954;.8062,-2.3903,-1.0967; -782.04701173 672.43121128 -1454.47822301 -2410.19525185 955.71702884 -1559.38028330 777.33327157 2.00606399 46.000023030894 46.000023030894 92.000046061788 -49.268936466257 -4.186889507992 -53.455825974249 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 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69.1919 72.1923 73.7490 74.8625 77.3531 78.7249 84.4083 85.2210 85.4718 266.9543 683.2707 683.7931 686.7964 689.5761 692.9077 693.5865 886.4356 887.4270 895.7650 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 B F F F O H H H H H O H O H H H O H O H O H H 0.743104 -0.370694 -0.399136 -0.383599 -0.761537 0.520308 0.541975 0.461062 0.470637 0.474493 -0.863754 0.474908 -0.858247 0.516108 0.500333 0.516705 -0.830859 0.476416 -0.827880 0.463361 -0.826785 0.472831 0.490249 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2569 9.3707 9.3991 9.3836 8.7615 0.4797 0.4580 0.5389 0.5294 0.5255 8.8638 0.5251 8.8582 0.4839 0.4997 0.4833 8.8309 0.5236 8.8279 0.5366 8.8268 0.5272 0.5098 5.0000 9.0000 9.0000 9.0000 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 1.0000 0.7431 -0.3707 -0.3991 -0.3836 -0.7615 0.5203 0.5420 0.4611 0.4706 0.4745 -0.8638 0.4749 -0.8582 0.5161 0.5003 0.5167 -0.8309 0.4764 -0.8279 0.4634 -0.8268 0.4728 0.4902 3.5957 1.0383 1.0156 1.0252 1.8800 0.7531 0.7096 0.7767 0.7633 0.7630 1.7197 0.7604 1.7565 0.7571 0.7733 0.7569 1.7402 0.7641 1.7304 0.7690 1.7462 0.7611 0.7445 3.5957 1.0383 1.0156 1.0252 1.8800 0.7531 0.7096 0.7767 0.7633 0.7630 1.7197 0.7604 1.7565 0.7571 0.7733 0.7569 1.7402 0.7641 1.7304 0.7690 1.7462 0.7611 0.7445 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 0.9890 0.8309 0.9577 0.7352 0.1404 0.3712 0.7323 0.6075 0.3286 0.7590 0.7605 0.7514 0.7560 0.5822 0.5404 0.5340 0.2147 0.1869 0.2192 0.7425 0.7674 0.7583 0 1 0 2 0 3 0 4 2 5 4 6 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.007792236 -781.984150327148 1.10748 -0.76624 0.34124 4.11578 -3.86904 0.24674 1.23317 -0.95184 0.28134 0.50643 1.28725 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 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 B F F F O H H H H H O H O H H H O H O H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,11,5,7;13;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3HH2HHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;s5;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.0857,-.6138,-.2406;-1.0526,-1.2992,.1109;-.2367,.5919,-.9048;.8677,-.3138,.8688;.8575,-1.4371,-1.2315;-1.4772,1.3876,-.2167;1.8774,-1.0816,-1.623;3.3743,.4699,.7845;-1.1446,1.9862,3.3084;-3.7506,-.92,-.1195;2.9913,-.6857,-1.9906;2.9686,-.1081,-2.7612;-2.2277,1.6482,.3765;-1.8948,1.5489,1.346;3.4588,-.211,-1.2368;-3.0067,.9902,.2112;-1.352,1.2686,2.7031;-.6175,.646,2.726;3.9976,.5019,.0529;4.8583,.2595,.405;-4.0624,-.0195,.0163;-4.7881,.1351,-.5954;.8062,-2.3903,-1.0967; 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 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 672.4312112767 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 1.877e-02 Time for diagonalization 0.005 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 0.019 sec 1 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 5 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,11,5,7;13;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3HH2HHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;s5;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.0857,-.6138,-.2406;-1.0526,-1.2992,.1109;-.2367,.5919,-.9048;.8677,-.3138,.8688;.8575,-1.4371,-1.2315;-1.4772,1.3876,-.2167;1.8774,-1.0816,-1.623;3.3743,.4699,.7845;-1.1446,1.9862,3.3084;-3.7506,-.92,-.1195;2.9913,-.6857,-1.9906;2.9686,-.1081,-2.7612;-2.2277,1.6482,.3765;-1.8948,1.5489,1.346;3.4588,-.211,-1.2368;-3.0067,.9902,.2112;-1.352,1.2686,2.7031;-.6175,.646,2.726;3.9976,.5019,.0529;4.8583,.2595,.405;-4.0624,-.0195,.0163;-4.7881,.1351,-.5954;.8062,-2.3903,-1.0967; -782.04701745 672.43121128 -1454.47822872 -2410.19565919 955.71743046 -1559.38067435 777.33365690 2.00606350 46.000023030739 46.000023030739 92.000046061478 -49.268947154036 -4.186889968209 -53.455837122245 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 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-16.7985 -16.6618 -16.5959 -16.5355 -16.1447 -15.9774 -15.8736 -15.6049 -15.2286 -15.0583 -14.9530 -14.7855 -14.6574 -14.4541 -1.0415 -0.7017 -0.3930 0.1204 0.6692 1.5831 1.7071 1.7799 2.0348 3.8406 4.2612 4.5318 4.7871 5.3727 5.7062 5.9342 6.9135 8.0083 8.9631 9.9043 11.2530 17.0363 17.6607 17.8445 18.4234 18.5812 19.1445 19.7113 20.3487 20.5420 20.9401 21.5985 21.8530 21.9793 22.4646 22.6885 22.8190 23.1329 23.7434 24.4586 24.9702 25.7547 26.3359 26.5743 27.1241 27.4617 27.7094 27.8485 28.2832 28.5627 28.8690 28.8819 29.3268 29.6217 30.3017 30.4787 31.1693 31.2789 31.4968 31.6589 32.5646 32.7555 33.4886 33.7202 34.1405 35.2073 36.0420 37.8311 38.4596 41.4991 41.9249 42.0867 42.4566 42.8526 43.1634 43.4759 43.5954 43.7902 43.8192 43.9541 44.0843 44.2545 44.3148 44.6344 44.9361 45.1168 45.2526 45.6182 45.8121 45.9441 46.2077 47.1029 47.8989 48.5074 48.7932 48.8930 50.5544 52.9240 56.8517 60.6557 60.9907 61.3058 61.3425 62.6286 64.6714 65.0826 66.2677 67.8419 68.1989 68.5504 68.8091 69.1917 72.1922 73.7488 74.8624 77.3529 78.7249 84.4081 85.2207 85.4715 266.9537 683.2706 683.7918 686.7966 689.5754 692.9068 693.5863 886.4354 887.4267 895.7648 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 B F F F O H H H H H O H O H H H O H O H O H H 0.743092 -0.370694 -0.399132 -0.383593 -0.761538 0.520314 0.541977 0.461075 0.470638 0.474489 -0.863751 0.474908 -0.858266 0.516114 0.500336 0.516707 -0.830863 0.476419 -0.827911 0.463374 -0.826773 0.472827 0.490251 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2569 9.3707 9.3991 9.3836 8.7615 0.4797 0.4580 0.5389 0.5294 0.5255 8.8638 0.5251 8.8583 0.4839 0.4997 0.4833 8.8309 0.5236 8.8279 0.5366 8.8268 0.5272 0.5097 5.0000 9.0000 9.0000 9.0000 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 1.0000 0.7431 -0.3707 -0.3991 -0.3836 -0.7615 0.5203 0.5420 0.4611 0.4706 0.4745 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