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 B F F F O H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.4779,-.5909,-.239;-1.8606,.7645,-.0302;-2.6588,-1.3459,-.3758;-.7787,-.6572,-1.4686;-.6925,-1.0323,.8771;.0276,-1.6514,.6466;.1118,1.2799,2.819;1.6632,1.3221,1.2318;2.012,-2.2302,1.3215;-.0018,2.6932,-1.0753;.2366,2.271,-1.9071;2.3141,-.4185,-1.2145;2.3106,.3459,-.5906;-.6794,2.1094,-.7061;1.4301,-.3958,-1.5983;2.1295,1.7064,.4581;1.419,2.1416,-.0511;.7041,.5854,2.5145;.144,.0139,1.939;1.6569,-2.4864,.464;1.9842,-1.7863,-.1431; 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 611 RIJ-ON(X) (HFX calculated with O(N)) on functions 611 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 92 Dim 172 ENuc 665.2552718779 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) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 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-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.145e-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 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.4779,-.5909,-.239;-1.8606,.7645,-.0302;-2.6588,-1.3459,-.3758;-.7787,-.6572,-1.4686;-.6925,-1.0323,.8771;.0276,-1.6514,.6466;.1118,1.2799,2.819;1.6632,1.3221,1.2318;2.012,-2.2302,1.3215;-.0018,2.6932,-1.0753;.2366,2.271,-1.9071;2.3141,-.4185,-1.2145;2.3106,.3459,-.5906;-.6794,2.1094,-.7061;1.4301,-.3958,-1.5983;2.1295,1.7064,.4581;1.419,2.1416,-.0511;.7041,.5854,2.5145;.144,.0139,1.939;1.6569,-2.4864,.464;1.9842,-1.7863,-.1431; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1497 GEPOL Volume 1034.4713 GEPOL Surface-area 758.9848 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -781.27653766 665.25527188 -1446.53180954 -2424.13961471 977.60780517 -0.12120406 -1557.81901900 776.54248134 2.00609633 45.999859536274 45.999859536274 91.999719072549 -49.194890413161 -4.183355106013 -53.378245519174 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.2812 -681.2143 -680.9648 -530.2561 -529.9408 -529.9256 -529.8955 -529.6546 -529.4107 -191.4605 -35.0807 -33.8443 -33.6864 -30.2911 -30.1406 -29.9526 -29.7581 -29.3293 -29.1072 -16.8815 -15.9482 -15.8115 -15.7472 -15.6039 -15.5142 -15.3730 -14.6816 -14.5457 -13.0354 -12.8541 -12.5750 -12.3886 -12.2431 -12.0821 -12.0562 -12.0181 -11.5603 -11.4667 -11.0648 -10.5208 -10.0682 -9.9090 -9.8077 -9.7465 -9.6097 -9.3906 3.0696 4.2609 4.7708 5.8158 6.2868 6.5592 7.0999 7.6728 7.9141 8.4709 8.8018 9.1227 9.7255 9.8200 10.7052 13.2880 13.6934 14.0555 15.4013 22.5415 23.0777 23.4324 24.0953 24.4042 25.1739 25.5223 25.6241 26.1054 26.4736 26.6073 27.0494 27.7277 27.9321 28.1308 28.8515 28.9673 29.5661 30.1233 30.4337 30.9715 31.2966 31.7510 32.1353 32.5307 32.5994 32.6938 32.8405 33.1449 33.4446 34.2321 34.3418 34.5681 34.7888 35.1110 35.4885 36.2109 36.7601 37.6271 37.7432 38.1184 38.1899 38.9323 41.2472 42.3097 42.5331 44.8698 46.3774 46.5610 47.8276 48.0105 48.1732 48.3355 48.5436 48.6406 48.6737 48.9134 48.9509 49.0356 49.0783 49.2095 49.4137 49.4844 49.5701 49.6787 50.1830 50.9157 51.2920 51.8490 52.0669 52.2823 52.5036 53.9546 54.8519 55.2555 56.0768 56.9368 63.8520 65.2893 66.3281 67.5315 68.2764 68.8342 69.4957 69.8978 71.1986 72.0747 73.8729 74.1429 74.6975 75.0915 75.7077 76.2664 84.4546 87.2460 89.1903 89.3309 271.0696 688.9126 690.5526 692.0670 694.9766 696.6502 696.9802 890.0582 890.9051 898.3507 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 0.665830 -0.431356 -0.418128 -0.431550 -0.796070 0.466133 0.455589 0.448388 0.454588 -0.898122 0.462334 -0.928355 0.452095 0.468355 0.450036 -0.951825 0.445407 -0.922567 0.472260 -0.916257 0.453213 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 4.3342 9.4314 9.4181 9.4315 8.7961 0.5339 0.5444 0.5516 0.5454 8.8981 0.5377 8.9284 0.5479 0.5316 0.5500 8.9518 0.5546 8.9226 0.5277 8.9163 0.5468 5.0000 9.0000 9.0000 9.0000 8.0000 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 0.6658 -0.4314 -0.4181 -0.4315 -0.7961 0.4661 0.4556 0.4484 0.4546 -0.8981 0.4623 -0.9284 0.4521 0.4684 0.4500 -0.9518 0.4454 -0.9226 0.4723 -0.9163 0.4532 3.7136 0.9674 0.9726 0.9665 1.8314 0.8017 0.7772 0.8279 0.7783 1.6454 0.7721 1.6103 0.8272 0.7968 0.7997 1.5879 0.8260 1.6178 0.8016 1.6185 0.8222 3.7136 0.9674 0.9726 0.9665 1.8314 0.8017 0.7772 0.8279 0.7783 1.6454 0.7721 1.6103 0.8272 0.7968 0.7997 1.5879 0.8260 1.6178 0.8016 1.6185 0.8222 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8419 0.9442 0.8770 0.9840 0.6465 0.1473 0.1461 0.7774 0.6727 0.1553 0.7778 0.7704 0.7047 0.1345 0.6548 0.7523 0.1561 0.1729 0.6913 0.6462 0.6658 0 1 0 2 0 3 0 4 4 5 4 18 5 19 6 17 7 15 7 17 8 19 9 10 9 13 9 16 11 12 11 14 11 20 12 15 15 16 17 18 19 20 -0.008242865 -781.209893066157 16.43660 -15.91203 0.52457 5.19972 -4.08953 1.11019 4.83728 -4.54154 0.29574 1.26299 3.21028 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 B F F F O H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.4782,-.5903,-.2392;-1.8583,.766,-.0326;-2.6609,-1.343,-.3719;-.7814,-.6603,-1.4695;-.6923,-1.0315,.8763;.028,-1.6501,.646;.1088,1.282,2.8145;1.664,1.3231,1.2329;2.0172,-2.2389,1.3193;-.0027,2.6923,-1.0758;.2374,2.2675,-1.9057;2.3142,-.4184,-1.2126;2.3088,.3452,-.5875;-.6803,2.1086,-.7063;1.433,-.3938,-1.6015;2.1292,1.7074,.4587;1.418,2.1419,-.0501;.7032,.587,2.5164;.1459,.013,1.9418;1.6549,-2.4847,.4619;1.9856,-1.7847,-.1434; 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 611 RIJ-ON(X) (HFX calculated with O(N)) on functions 611 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 92 Dim 172 ENuc 665.3018253554 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) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 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-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.145e-02 Time for diagonalization 0.008 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 0.018 sec -1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.4782,-.5903,-.2392;-1.8583,.766,-.0326;-2.6609,-1.343,-.3719;-.7814,-.6603,-1.4695;-.6923,-1.0315,.8763;.028,-1.6501,.646;.1088,1.282,2.8145;1.664,1.3231,1.2329;2.0172,-2.2389,1.3193;-.0027,2.6923,-1.0758;.2374,2.2675,-1.9057;2.3142,-.4184,-1.2126;2.3088,.3452,-.5875;-.6803,2.1086,-.7063;1.433,-.3938,-1.6015;2.1292,1.7074,.4587;1.418,2.1419,-.0501;.7032,.587,2.5164;.1459,.013,1.9418;1.6549,-2.4847,.4619;1.9856,-1.7847,-.1434; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1496 GEPOL Volume 1034.5954 GEPOL Surface-area 759.1455 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -781.27655322 665.30182536 -1446.57837857 -2424.24357687 977.66519830 -0.12127653 -1557.82552661 776.54897340 2.00608794 45.999862934097 45.999862934097 91.999725868194 -49.195678170579 -4.183447392418 -53.379125562997 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.2824 -681.2073 -680.9620 -530.2543 -529.9367 -529.9301 -529.8992 -529.6585 -529.4046 -191.4560 -35.0815 -33.8444 -33.6851 -30.2916 -30.1421 -29.9588 -29.7584 -29.3326 -29.1056 -16.8824 -15.9463 -15.8135 -15.7480 -15.6113 -15.5164 -15.3767 -14.6818 -14.5461 -13.0359 -12.8551 -12.5764 -12.3876 -12.2411 -12.0812 -12.0541 -12.0215 -11.5604 -11.4652 -11.0627 -10.5169 -10.0676 -9.9107 -9.8112 -9.7449 -9.6126 -9.3860 3.0702 4.2654 4.7674 5.8190 6.2956 6.5604 7.1047 7.6743 7.9191 8.4799 8.7957 9.1317 9.7309 9.8141 10.6994 13.2950 13.6974 14.0586 15.4047 22.5408 23.0745 23.4399 24.0894 24.4020 25.1764 25.5198 25.6218 26.1054 26.4718 26.6150 27.0531 27.7325 27.9391 28.1294 28.8508 28.9721 29.5605 30.1198 30.4407 30.9763 31.2974 31.7523 32.1328 32.5322 32.6050 32.6962 32.8395 33.1516 33.4521 34.2308 34.3395 34.5637 34.7961 35.1118 35.4915 36.2108 36.7611 37.6224 37.7458 38.1122 38.1932 38.9470 41.2394 42.3068 42.4970 44.8796 46.3876 46.5653 47.8253 48.0048 48.1705 48.3400 48.5418 48.6382 48.6737 48.9096 48.9540 49.0286 49.0764 49.2069 49.4187 49.4894 49.5645 49.6780 50.1928 50.9247 51.2907 51.8583 52.0699 52.2840 52.5024 53.9547 54.8502 55.2548 56.0809 56.9412 63.8667 65.2947 66.3401 67.5567 68.2818 68.8483 69.4929 69.9247 71.1823 72.0848 73.9080 74.1811 74.7294 75.0889 75.6867 76.2779 84.4646 87.2546 89.1954 89.3437 271.0884 688.9074 690.5616 692.0738 694.9790 696.6453 696.9841 890.0692 890.9096 898.3540 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 0.664943 -0.431205 -0.418135 -0.431360 -0.796126 0.466327 0.455641 0.448419 0.454607 -0.898331 0.462263 -0.928185 0.452241 0.468390 0.450150 -0.951636 0.445405 -0.922395 0.472003 -0.916506 0.453491 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 4.3351 9.4312 9.4181 9.4314 8.7961 0.5337 0.5444 0.5516 0.5454 8.8983 0.5377 8.9282 0.5478 0.5316 0.5499 8.9516 0.5546 8.9224 0.5280 8.9165 0.5465 5.0000 9.0000 9.0000 9.0000 8.0000 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 0.6649 -0.4312 -0.4181 -0.4314 -0.7961 0.4663 0.4556 0.4484 0.4546 -0.8983 0.4623 -0.9282 0.4522 0.4684 0.4501 -0.9516 0.4454 -0.9224 0.4720 -0.9165 0.4535 3.7148 0.9677 0.9724 0.9667 1.8313 0.8015 0.7772 0.8278 0.7782 1.6452 0.7722 1.6106 0.8271 0.7969 0.7994 1.5882 0.8260 1.6180 0.8020 1.6182 0.8219 3.7148 0.9677 0.9724 0.9667 1.8313 0.8015 0.7772 0.8278 0.7782 1.6452 0.7722 1.6106 0.8271 0.7969 0.7994 1.5882 0.8260 1.6180 0.8020 1.6182 0.8219 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.8417 0.9441 0.8778 0.9847 0.6461 0.1471 0.1463 0.7774 0.6729 0.1550 0.7778 0.7705 0.7043 0.1345 0.6545 0.7527 0.1563 0.1730 0.6913 0.6468 0.6653 0 1 0 2 0 3 0 4 4 5 4 18 5 19 6 17 7 15 7 17 8 19 9 10 9 13 9 16 11 12 11 14 11 20 12 15 15 16 17 18 19 20 -0.008241615 -781.209910792329 16.44921 -15.90853 0.54068 5.18881 -4.08974 1.09906 4.83441 -4.54269 0.29172 1.25912 3.20042 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 B F F F O H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.4782,-.5903,-.2392;-1.8583,.766,-.0326;-2.6609,-1.343,-.3719;-.7814,-.6603,-1.4695;-.6923,-1.0315,.8763;.028,-1.6501,.646;.1088,1.282,2.8145;1.664,1.3231,1.2329;2.0172,-2.2389,1.3193;-.0027,2.6923,-1.0758;.2374,2.2675,-1.9057;2.3142,-.4184,-1.2126;2.3088,.3452,-.5875;-.6803,2.1086,-.7063;1.433,-.3938,-1.6015;2.1292,1.7074,.4587;1.418,2.1419,-.0501;.7032,.587,2.5164;.1459,.013,1.9418;1.6549,-2.4847,.4619;1.9856,-1.7847,-.1434; 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 611 RIJ-ON(X) (HFX calculated with O(N)) on functions 611 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 92 Dim 172 ENuc 665.3018253554 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) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 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-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.145e-02 Time for diagonalization 0.018 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.015 sec Total time needed 0.033 sec -1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.4782,-.5903,-.2392;-1.8583,.766,-.0326;-2.6609,-1.343,-.3719;-.7814,-.6603,-1.4695;-.6923,-1.0315,.8763;.028,-1.6501,.646;.1088,1.282,2.8145;1.664,1.3231,1.2329;2.0172,-2.2389,1.3193;-.0027,2.6923,-1.0758;.2374,2.2675,-1.9057;2.3142,-.4184,-1.2126;2.3088,.3452,-.5875;-.6803,2.1086,-.7063;1.433,-.3938,-1.6015;2.1292,1.7074,.4587;1.418,2.1419,-.0501;.7032,.587,2.5164;.1459,.013,1.9418;1.6549,-2.4847,.4619;1.9856,-1.7847,-.1434; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1496 GEPOL Volume 1034.5954 GEPOL Surface-area 759.1455 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -781.27653296 665.30182536 -1446.57835832 -2424.24225692 977.66389860 -0.12127634 -1557.82415175 776.54761879 2.00608966 45.999862930908 45.999862930908 91.999725861817 -49.195640855578 -4.183445848362 -53.379086703940 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.2805 -681.2088 -680.9616 -530.2543 -529.9351 -529.9253 -529.8965 -529.6580 -529.4042 -191.4548 -35.0812 -33.8441 -33.6849 -30.2913 -30.1415 -29.9572 -29.7578 -29.3321 -29.1050 -16.8820 -15.9460 -15.8127 -15.7471 -15.6109 -15.5161 -15.3764 -14.6814 -14.5458 -13.0356 -12.8549 -12.5758 -12.3872 -12.2407 -12.0804 -12.0536 -12.0211 -11.5600 -11.4649 -11.0624 -10.5166 -10.0675 -9.9098 -9.8099 -9.7443 -9.6124 -9.3856 3.0705 4.2657 4.7678 5.8194 6.2960 6.5606 7.1050 7.6744 7.9194 8.4804 8.7961 9.1319 9.7310 9.8145 10.6999 13.2956 13.6979 14.0591 15.4053 22.5411 23.0747 23.4403 24.0895 24.4024 25.1767 25.5201 25.6225 26.1056 26.4724 26.6156 27.0535 27.7329 27.9397 28.1297 28.8510 28.9723 29.5608 30.1201 30.4411 30.9768 31.2976 31.7529 32.1331 32.5326 32.6055 32.6967 32.8400 33.1518 33.4525 34.2312 34.3395 34.5642 34.7967 35.1120 35.4918 36.2110 36.7613 37.6227 37.7459 38.1127 38.1934 38.9473 41.2398 42.3072 42.4972 44.8799 46.3880 46.5656 47.8255 48.0055 48.1713 48.3406 48.5420 48.6387 48.6741 48.9108 48.9545 49.0293 49.0768 49.2074 49.4190 49.4897 49.5650 49.6782 50.1932 50.9252 51.2911 51.8586 52.0705 52.2844 52.5027 53.9552 54.8504 55.2554 56.0814 56.9414 63.8672 65.2952 66.3405 67.5570 68.2823 68.8490 69.4939 69.9252 71.1825 72.0855 73.9082 74.1815 74.7300 75.0892 75.6870 76.2789 84.4651 87.2550 89.1957 89.3444 271.0894 688.9086 690.5635 692.0751 694.9814 696.6463 696.9851 890.0699 890.9096 898.3541 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 0.664953 -0.431195 -0.418144 -0.431384 -0.796130 0.466319 0.455604 0.448411 0.454610 -0.898341 0.462255 -0.928142 0.452221 0.468397 0.450149 -0.951633 0.445403 -0.922317 0.471983 -0.916496 0.453479 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 4.3350 9.4312 9.4181 9.4314 8.7961 0.5337 0.5444 0.5516 0.5454 8.8983 0.5377 8.9281 0.5478 0.5316 0.5499 8.9516 0.5546 8.9223 0.5280 8.9165 0.5465 5.0000 9.0000 9.0000 9.0000 8.0000 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 0.6650 -0.4312 -0.4181 -0.4314 -0.7961 0.4663 0.4556 0.4484 0.4546 -0.8983 0.4623 -0.9281 0.4522 0.4684 0.4501 -0.9516 0.4454 -0.9223 0.4720 -0.9165 0.4535 3.7148 0.9677 0.9724 0.9666 1.8313 0.8015 0.7772 0.8278 0.7783 1.6452 0.7722 1.6106 0.8271 0.7969 0.7994 1.5882 0.8260 1.6181 0.8020 1.6183 0.8219 3.7148 0.9677 0.9724 0.9666 1.8313 0.8015 0.7772 0.8278 0.7783 1.6452 0.7722 1.6106 0.8271 0.7969 0.7994 1.5882 0.8260 1.6181 0.8020 1.6183 0.8219 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8417 0.9441 0.8778 0.9847 0.6461 0.1470 0.1464 0.7774 0.6729 0.1550 0.7778 0.7705 0.7043 0.1346 0.6545 0.7527 0.1564 0.1730 0.6912 0.6468 0.6653 0 1 0 2 0 3 0 4 4 5 4 18 5 19 6 17 7 15 7 17 8 19 9 10 9 13 9 16 11 12 11 14 11 20 12 15 15 16 17 18 19 20 -0.008241615 -781.209890538530 16.44921 -15.90849 0.54072 5.18881 -4.08981 1.09899 4.83441 -4.54260 0.29181 1.25909 3.20036