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:-1.7161,.1622,.3015;-1.2108,-.7554,-.6382;-.9836,1.3824,.1782;-3.0557,.4558,-.0096;-1.5747,-.4141,1.6171;-1.9398,.1663,2.294;1.5098,-.227,1.7536;.9451,1.2344,.1664;1.2239,-2.2355,1.101;1.9749,-1.1335,-1.5779;1.1495,-.9888,-2.0602;1.7463,3.3117,-1.6949;1.9781,2.5283,-1.1499;1.7508,-1.8143,-.904;.7731,3.2399,-1.7733;1.8975,1.0692,.0845;1.9535,.3114,-.5377;1.0514,-.9058,2.2724;.1043,-.7134,2.1028;1.2667,-2.9022,.3799;.3398,-3.0587,.1494; 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 645.6082018258 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 2.211e-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:-1.7161,.1622,.3015;-1.2108,-.7554,-.6382;-.9836,1.3824,.1782;-3.0557,.4558,-.0096;-1.5747,-.4141,1.6171;-1.9398,.1663,2.294;1.5098,-.227,1.7536;.9451,1.2344,.1664;1.2239,-2.2355,1.101;1.9749,-1.1335,-1.5779;1.1495,-.9888,-2.0602;1.7463,3.3117,-1.6949;1.9781,2.5283,-1.1499;1.7508,-1.8143,-.904;.7731,3.2399,-1.7733;1.8975,1.0692,.0845;1.9535,.3114,-.5377;1.0514,-.9058,2.2724;.1043,-.7134,2.1028;1.2667,-2.9022,.3799;.3398,-3.0587,.1494; 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 1540 GEPOL Volume 1054.1555 GEPOL Surface-area 789.8007 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -781.26898237 645.60820183 -1426.87718419 -2384.14736715 957.27018295 -0.11768976 -1557.72759249 776.45861012 2.00619527 46.000021900095 46.000021900095 92.000043800190 -49.181508666341 -4.177893649404 -53.359402315746 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 -681.3049 -681.1443 -681.0640 -530.0553 -530.0194 -529.9978 -529.9202 -529.7509 -529.6510 -191.5277 -35.0951 -33.8328 -33.7592 -30.2891 -29.9772 -29.8731 -29.6013 -29.4234 -29.3496 -16.8448 -15.9109 -15.8011 -15.6750 -15.6558 -15.3801 -15.1851 -14.7432 -14.5651 -12.9938 -12.6368 -12.6020 -12.4913 -12.2411 -12.1333 -12.0597 -11.9386 -11.5840 -11.4731 -11.0873 -10.7098 -9.9467 -9.8947 -9.8810 -9.7399 -9.6176 -9.6160 3.0648 4.2323 4.5998 5.2912 5.3725 6.8085 7.1962 7.4464 7.7541 8.2604 8.3261 8.6877 9.5449 9.5802 10.8301 12.9065 13.2361 13.9121 15.4154 22.3557 23.2548 23.8425 24.0298 24.3097 24.5347 25.4622 26.0083 26.2136 26.3157 26.7236 26.9813 27.0837 27.5153 27.6339 28.1505 28.5229 28.9100 29.6429 30.4449 30.7506 31.1421 31.3140 31.7021 31.9518 32.3843 32.6497 32.7663 33.3077 33.4046 33.7475 33.9378 34.8163 35.2786 35.4604 35.5489 36.6202 36.7053 37.1449 37.3632 37.9251 38.0108 39.3215 39.7571 40.4958 43.5722 45.0737 46.5777 46.7221 47.3788 48.1880 48.2144 48.3147 48.3678 48.4679 48.6917 48.7912 48.9389 49.0851 49.1245 49.3392 49.3505 49.3734 49.4018 49.5237 49.7987 50.0454 50.2539 51.0160 51.7742 52.0511 53.2829 53.9332 54.5921 55.1445 55.3167 56.9973 63.2770 65.7849 66.8234 66.9598 67.6276 68.0753 68.6101 69.3586 70.4549 71.8380 73.1803 73.4600 74.0501 74.6092 75.0411 75.3014 84.1270 87.2052 89.0276 89.2995 270.7138 687.5760 690.4261 692.7444 693.8370 695.6300 695.9960 890.1153 891.1695 898.5221 -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 0.673473 -0.422222 -0.434416 -0.419396 -0.762297 0.469225 0.438676 0.459983 0.454866 -0.915531 0.454398 -0.941366 0.439607 0.456266 0.441971 -0.929164 0.452035 -0.929651 0.468993 -0.912166 0.456715 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 4.3265 9.4222 9.4344 9.4194 8.7623 0.5308 0.5613 0.5400 0.5451 8.9155 0.5456 8.9414 0.5604 0.5437 0.5580 8.9292 0.5480 8.9297 0.5310 8.9122 0.5433 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 0.6735 -0.4222 -0.4344 -0.4194 -0.7623 0.4692 0.4387 0.4600 0.4549 -0.9155 0.4544 -0.9414 0.4396 0.4563 0.4420 -0.9292 0.4520 -0.9297 0.4690 -0.9122 0.4567 3.7055 0.9682 0.9695 0.9723 1.8697 0.7576 0.8218 0.8046 0.8216 1.6242 0.7820 1.5262 0.8300 0.8200 0.7909 1.6318 0.8245 1.6134 0.8034 1.6299 0.7790 3.7055 0.9682 0.9695 0.9723 1.8697 0.7576 0.8218 0.8046 0.8216 1.6242 0.7820 1.5262 0.8300 0.8200 0.7909 1.6318 0.8245 1.6134 0.8034 1.6299 0.7790 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9152 0.8409 0.9397 0.9464 0.7502 0.1337 0.7359 0.7074 0.1585 0.6630 0.7732 0.6605 0.1559 0.7149 0.7917 0.1173 0.1588 0.6676 0.6660 0.7728 0 1 0 2 0 3 0 4 4 5 4 18 6 17 7 15 8 17 8 19 9 10 9 13 9 16 11 12 11 14 12 15 13 19 15 16 17 18 19 20 -0.007701011 -781.206446884366 15.69965 -16.87920 -1.17955 -2.80419 2.19382 -0.61036 0.79215 -0.36109 0.43106 1.39632 3.54916 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:-1.7158,.1585,.2997;-1.2165,-.7607,-.6378;-.9798,1.3749,.173;-3.0532,.4557,-.0107;-1.5738,-.4147,1.6161;-1.9354,.1646,2.2947;1.5062,-.2245,1.742;.9504,1.2287,.1662;1.2066,-2.237,1.1095;1.9702,-1.1267,-1.5779;1.1479,-.9874,-2.0585;1.7502,3.2832,-1.7369;1.956,2.5601,-1.1105;1.745,-1.8099,-.9069;.7858,3.2565,-1.7704;1.9019,1.0742,.0812;1.962,.3009,-.5223;1.0608,-.9026,2.2694;.1096,-.7265,2.106;1.2627,-2.8951,.3819;.3431,-3.059,.1473; 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 646.1322396730 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 2.202e-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 0.014 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:-1.7158,.1585,.2997;-1.2165,-.7607,-.6378;-.9798,1.3749,.173;-3.0532,.4557,-.0107;-1.5738,-.4147,1.6161;-1.9354,.1646,2.2947;1.5062,-.2245,1.742;.9504,1.2287,.1662;1.2066,-2.237,1.1095;1.9702,-1.1267,-1.5779;1.1479,-.9874,-2.0585;1.7502,3.2832,-1.7369;1.956,2.5601,-1.1105;1.745,-1.8099,-.9069;.7858,3.2565,-1.7704;1.9019,1.0742,.0812;1.962,.3009,-.5223;1.0608,-.9026,2.2694;.1096,-.7265,2.106;1.2627,-2.8951,.3819;.3431,-3.059,.1473; 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 1531 GEPOL Volume 1052.0747 GEPOL Surface-area 787.4617 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -781.26956618 646.13223967 -1427.40180586 -2385.17413437 957.77232852 -0.11752286 -1557.80638849 776.53682231 2.00609468 46.000019825211 46.000019825211 92.000039650421 -49.191252322805 -4.178759784227 -53.370012107032 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 -681.2938 -681.1444 -681.0598 -530.0493 -530.0260 -530.0077 -529.9358 -529.7366 -529.6376 -191.5056 -35.1072 -33.8374 -33.7627 -30.3219 -30.0081 -29.8988 -29.6404 -29.4839 -29.3912 -16.8509 -15.9286 -15.8065 -15.7007 -15.6839 -15.4073 -15.2470 -14.7507 -14.5769 -12.9925 -12.6537 -12.6144 -12.5062 -12.2475 -12.1499 -12.0824 -11.9703 -11.5844 -11.4749 -11.0829 -10.6979 -9.9614 -9.9027 -9.8984 -9.7543 -9.6457 -9.6089 3.0857 4.2941 4.6143 5.3213 5.4300 6.8605 7.2592 7.4758 7.7667 8.2916 8.3318 8.7235 9.5450 9.5877 10.8596 12.9476 13.2533 13.9438 15.4591 22.3411 23.2348 23.8751 24.0253 24.3411 24.5552 25.4859 26.0661 26.2153 26.3348 26.8096 26.9925 27.0769 27.5950 27.6497 28.1853 28.5374 28.9263 29.6878 30.4633 30.7714 31.1270 31.3331 31.7050 31.9513 32.3936 32.6865 32.7852 33.3139 33.4243 33.7735 33.9492 34.8206 35.2927 35.4451 35.5501 36.6076 36.7159 37.1496 37.3676 37.9467 38.0414 39.3490 39.8045 40.5781 43.5901 45.0901 46.6468 46.7686 47.4325 48.1612 48.1844 48.2789 48.3575 48.4542 48.6786 48.7750 48.9218 49.0584 49.0902 49.3055 49.3313 49.3810 49.4325 49.5373 49.8156 50.0454 50.1863 51.0300 51.8321 52.1286 53.3755 53.9793 54.5581 55.1765 55.2878 57.0219 63.3315 65.8473 66.8730 67.4027 67.7525 68.0930 68.5869 69.5231 70.6003 71.8787 73.4576 73.5148 74.0694 74.8638 75.0344 75.3695 84.1690 87.2617 89.1079 89.3481 270.8012 687.6218 690.5615 692.7608 693.9271 695.5910 696.0246 890.1634 891.2111 898.5602 -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 0.670314 -0.420582 -0.433836 -0.418577 -0.762400 0.468951 0.438788 0.460589 0.454989 -0.915376 0.454638 -0.942967 0.439643 0.456593 0.442577 -0.929429 0.452364 -0.929079 0.468863 -0.912757 0.456693 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 4.3297 9.4206 9.4338 9.4186 8.7624 0.5310 0.5612 0.5394 0.5450 8.9154 0.5454 8.9430 0.5604 0.5434 0.5574 8.9294 0.5476 8.9291 0.5311 8.9128 0.5433 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 0.6703 -0.4206 -0.4338 -0.4186 -0.7624 0.4690 0.4388 0.4606 0.4550 -0.9154 0.4546 -0.9430 0.4396 0.4566 0.4426 -0.9294 0.4524 -0.9291 0.4689 -0.9128 0.4567 3.7097 0.9701 0.9699 0.9731 1.8692 0.7578 0.8222 0.8037 0.8215 1.6251 0.7817 1.5253 0.8307 0.8195 0.7900 1.6320 0.8244 1.6141 0.8035 1.6292 0.7788 3.7097 0.9701 0.9699 0.9731 1.8692 0.7578 0.8222 0.8037 0.8215 1.6251 0.7817 1.5253 0.8307 0.8195 0.7900 1.6320 0.8244 1.6141 0.8035 1.6292 0.7788 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.9175 0.8417 0.9407 0.9468 0.7503 0.1328 0.7351 0.7065 0.1593 0.6624 0.7731 0.6606 0.1566 0.7146 0.7915 0.1189 0.1584 0.6668 0.6668 0.7728 0 1 0 2 0 3 0 4 4 5 4 18 6 17 7 15 8 17 8 19 9 10 9 13 9 16 11 12 11 14 12 15 13 19 15 16 17 18 19 20 -0.007706365 -781.207048785345 15.68225 -16.88712 -1.20487 -2.75239 2.17329 -0.57910 0.88258 -0.33506 0.54752 1.44459 3.67186 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:-1.7155,.1534,.2976;-1.2222,-.7689,-.6368;-.9749,1.3656,.1676;-3.0507,.4552,-.0124;-1.5745,-.4167,1.6153;-1.9321,.1624,2.2954;1.5093,-.2273,1.7379;.9555,1.2279,.1706;1.2026,-2.2338,1.1101;1.9673,-1.1198,-1.5724;1.1471,-.9839,-2.0533;1.7474,3.303,-1.692;1.9384,2.5357,-1.1408;1.74,-1.8051,-.9044;.8006,3.2623,-1.7993;1.9062,1.0788,.0824;1.9661,.3031,-.5187;1.0654,-.9043,2.2658;.1141,-.7277,2.1086;1.2558,-2.8931,.3835;.3381,-3.0539,.1504; 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 646.7432384050 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 2.196e-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 0.011 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:-1.7155,.1534,.2976;-1.2222,-.7689,-.6368;-.9749,1.3656,.1676;-3.0507,.4552,-.0124;-1.5745,-.4167,1.6153;-1.9321,.1624,2.2954;1.5093,-.2273,1.7379;.9555,1.2279,.1706;1.2026,-2.2338,1.1101;1.9673,-1.1198,-1.5724;1.1471,-.9839,-2.0533;1.7474,3.303,-1.692;1.9384,2.5357,-1.1408;1.74,-1.8051,-.9044;.8006,3.2623,-1.7993;1.9062,1.0788,.0824;1.9661,.3031,-.5187;1.0654,-.9043,2.2658;.1141,-.7277,2.1086;1.2558,-2.8931,.3835;.3381,-3.0539,.1504; 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 1536 GEPOL Volume 1050.3424 GEPOL Surface-area 785.6001 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -781.26951504 646.74323840 -1428.01275344 -2386.36501961 958.35226616 -0.11763702 -1557.87648328 776.60696824 2.00600374 46.000021514421 46.000021514421 92.000043028841 -49.200821852073 -4.179658102146 -53.380479954219 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 -681.2855 -681.1452 -681.0539 -530.0270 -530.0042 -530.0011 -529.9441 -529.7215 -529.5921 -191.4879 -35.1170 -33.8427 -33.7648 -30.3387 -30.0312 -29.9200 -29.7006 -29.5480 -29.3996 -16.8564 -15.9316 -15.8146 -15.7184 -15.6886 -15.5051 -15.3488 -14.7559 -14.5870 -12.9878 -12.6566 -12.6182 -12.5114 -12.2532 -12.1548 -12.0775 -11.9796 -11.5842 -11.4757 -11.0786 -10.6861 -9.9606 -9.9059 -9.8964 -9.7625 -9.6779 -9.6018 3.1037 4.3644 4.6229 5.3433 5.4767 6.8765 7.3303 7.5294 7.7771 8.3220 8.3452 8.8066 9.5621 9.6286 10.8736 12.9818 13.2656 13.9665 15.4911 22.3350 23.2813 23.8842 24.0308 24.3428 24.5666 25.4948 26.0562 26.2253 26.3856 26.8489 27.0814 27.1311 27.6134 27.6618 28.2590 28.5375 28.9285 29.6987 30.4844 30.7904 31.1333 31.3863 31.7399 31.9528 32.3896 32.6872 32.7898 33.3247 33.4421 33.8148 33.9981 34.8268 35.3104 35.4489 35.5636 36.6594 36.7289 37.1689 37.3920 37.9669 38.0741 39.3812 39.8291 40.6293 43.5994 45.1091 46.6944 46.8094 47.4539 48.1645 48.2142 48.2708 48.3703 48.4720 48.6719 48.7744 48.9212 49.0496 49.0794 49.2160 49.3233 49.3782 49.4886 49.5844 49.8414 49.9828 50.1940 51.0350 51.8594 52.1655 53.4267 54.0082 54.5390 55.2137 55.2864 57.0395 63.3711 65.9004 66.9146 67.7900 67.9051 68.1075 68.6173 69.6109 70.6738 71.9130 73.5733 74.1231 74.2204 74.9142 75.0372 75.3900 84.1960 87.3090 89.1712 89.3861 270.8712 687.6458 690.7983 692.7901 694.0049 695.5930 696.0659 890.2020 891.2472 898.5928 -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 0.667659 -0.418993 -0.433449 -0.417892 -0.762600 0.468664 0.439010 0.460074 0.455133 -0.914852 0.454706 -0.943519 0.439998 0.456444 0.443280 -0.929987 0.452667 -0.928227 0.468721 -0.913243 0.456407 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 4.3323 9.4190 9.4334 9.4179 8.7626 0.5313 0.5610 0.5399 0.5449 8.9149 0.5453 8.9435 0.5600 0.5436 0.5567 8.9300 0.5473 8.9282 0.5313 8.9132 0.5436 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 0.6677 -0.4190 -0.4334 -0.4179 -0.7626 0.4687 0.4390 0.4601 0.4551 -0.9149 0.4547 -0.9435 0.4400 0.4564 0.4433 -0.9300 0.4527 -0.9282 0.4687 -0.9132 0.4564 3.7132 0.9720 0.9702 0.9737 1.8685 0.7581 0.8222 0.8043 0.8214 1.6261 0.7816 1.5248 0.8322 0.8197 0.7892 1.6313 0.8240 1.6154 0.8037 1.6286 0.7791 3.7132 0.9720 0.9702 0.9737 1.8685 0.7581 0.8222 0.8043 0.8214 1.6261 0.7816 1.5248 0.8322 0.8197 0.7892 1.6313 0.8240 1.6154 0.8037 1.6286 0.7791 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.9195 0.8424 0.9415 0.9469 0.7505 0.1321 0.7348 0.7070 0.1602 0.6614 0.7732 0.6609 0.1571 0.7152 0.7915 0.1197 0.1584 0.6661 0.6675 0.7729 0 1 0 2 0 3 0 4 4 5 4 18 6 17 7 15 8 17 8 19 9 10 9 13 9 16 11 12 11 14 12 15 13 19 15 16 17 18 19 20 -0.007715103 -781.207012694061 15.68449 -16.88358 -1.19909 -2.74060 2.11248 -0.62812 0.82866 -0.39251 0.43615 1.42217 3.61488 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:-1.7156,.1514,.2979;-1.2218,-.7716,-.6361;-.9749,1.3638,.1677;-3.0511,.4533,-.0122;-1.575,-.4187,1.6159;-1.9327,.1608,2.2959;1.5129,-.2298,1.741;.9538,1.2295,.1725;1.2084,-2.2325,1.1066;1.9679,-1.1203,-1.5712;1.1462,-.9825,-2.0522;1.7549,3.2947,-1.7104;1.9397,2.5441,-1.1246;1.7408,-1.8048,-.9022;.7996,3.2717,-1.8019;1.9043,1.0737,.0866;1.9608,.3075,-.5262;1.064,-.907,2.2657;.1144,-.7234,2.108;1.2541,-2.8954,.3825;.3333,-3.0515,.1518; 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 646.6056068378 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 2.198e-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:-1.7156,.1514,.2979;-1.2218,-.7716,-.6361;-.9749,1.3638,.1677;-3.0511,.4533,-.0122;-1.575,-.4187,1.6159;-1.9327,.1608,2.2959;1.5129,-.2298,1.741;.9538,1.2295,.1725;1.2084,-2.2325,1.1066;1.9679,-1.1203,-1.5712;1.1462,-.9825,-2.0522;1.7549,3.2947,-1.7104;1.9397,2.5441,-1.1246;1.7408,-1.8048,-.9022;.7996,3.2717,-1.8019;1.9043,1.0737,.0866;1.9608,.3075,-.5262;1.064,-.907,2.2657;.1144,-.7234,2.108;1.2541,-2.8954,.3825;.3333,-3.0515,.1518; 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 1540 GEPOL Volume 1050.9755 GEPOL Surface-area 785.9399 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -781.26974301 646.60560684 -1427.87534984 -2386.11073055 958.23538070 -0.11761559 -1557.84293646 776.57319345 2.00604779 46.000020663473 46.000020663473 92.000041326946 -49.196444467058 -4.179326949322 -53.375771416380 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 -681.2882 -681.1461 -681.0548 -530.0311 -530.0088 -530.0067 -529.9385 -529.7245 -529.6192 -191.4933 -35.1154 -33.8433 -33.7647 -30.3303 -30.0191 -29.9066 -29.6627 -29.5199 -29.3943 -16.8565 -15.9299 -15.8166 -15.7105 -15.6790 -15.4589 -15.3305 -14.7549 -14.5858 -12.9890 -12.6524 -12.6153 -12.5083 -12.2530 -12.1495 -12.0736 -11.9649 -11.5846 -11.4758 -11.0799 -10.6874 -9.9549 -9.9056 -9.8972 -9.7534 -9.6679 -9.6033 3.0996 4.3339 4.6199 5.3340 5.4510 6.8588 7.3102 7.5102 7.7764 8.3157 8.3449 8.7822 9.5608 9.6191 10.8660 12.9737 13.2608 13.9602 15.4810 22.3391 23.2846 23.8795 24.0280 24.3597 24.5605 25.4881 26.0592 26.2246 26.3674 26.8303 27.0374 27.1100 27.5851 27.6514 28.2024 28.5308 28.9298 29.6866 30.4849 30.7852 31.1408 31.3707 31.7017 31.9479 32.3870 32.6796 32.7849 33.3224 33.4412 33.8038 33.9917 34.8295 35.3064 35.4682 35.5632 36.6614 36.7296 37.1598 37.3651 37.9617 38.0713 39.3850 39.8072 40.5956 43.6029 45.1074 46.6833 46.8003 47.4479 48.1714 48.2108 48.2794 48.3585 48.4675 48.6700 48.7756 48.9219 49.0626 49.0886 49.2474 49.3309 49.3788 49.4699 49.5559 49.8397 50.0156 50.1927 51.0341 51.8547 52.1721 53.4124 53.9881 54.5332 55.1977 55.2987 57.0359 63.3574 65.8912 66.9067 67.6986 67.7723 68.0838 68.6335 69.5542 70.6347 71.9031 73.5862 73.9118 74.1646 74.8480 75.0197 75.4348 84.1825 87.2975 89.1542 89.3773 270.8549 687.6314 690.7183 692.7818 693.9893 695.6017 696.0750 890.1934 891.2385 898.5850 -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 0.668301 -0.419155 -0.433532 -0.418059 -0.762693 0.468682 0.439216 0.460216 0.455175 -0.914822 0.454812 -0.943801 0.439770 0.456305 0.443489 -0.929768 0.452633 -0.928423 0.468661 -0.913430 0.456424 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 4.3317 9.4192 9.4335 9.4181 8.7627 0.5313 0.5608 0.5398 0.5448 8.9148 0.5452 8.9438 0.5602 0.5437 0.5565 8.9298 0.5474 8.9284 0.5313 8.9134 0.5436 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 0.6683 -0.4192 -0.4335 -0.4181 -0.7627 0.4687 0.4392 0.4602 0.4552 -0.9148 0.4548 -0.9438 0.4398 0.4563 0.4435 -0.9298 0.4526 -0.9284 0.4687 -0.9134 0.4564 3.7123 0.9718 0.9702 0.9736 1.8684 0.7581 0.8220 0.8041 0.8214 1.6261 0.7815 1.5242 0.8319 0.8199 0.7891 1.6318 0.8241 1.6154 0.8038 1.6284 0.7793 3.7123 0.9718 0.9702 0.9736 1.8684 0.7581 0.8220 0.8041 0.8214 1.6261 0.7815 1.5242 0.8319 0.8199 0.7891 1.6318 0.8241 1.6154 0.8038 1.6284 0.7793 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.9191 0.8421 0.9413 0.9467 0.7505 0.1322 0.7344 0.7067 0.1604 0.6611 0.7730 0.6608 0.1573 0.7145 0.7911 0.1198 0.1586 0.6659 0.6676 0.7728 0 1 0 2 0 3 0 4 4 5 4 18 6 17 7 15 8 17 8 19 9 10 9 13 9 16 11 12 11 14 12 15 13 19 15 16 17 18 19 20 -0.007714361 -781.207181248181 15.68038 -16.88550 -1.20513 -2.68841 2.11925 -0.56916 0.84613 -0.37656 0.46957 1.41307 3.59174 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:-1.7154,.1473,.2977;-1.2227,-.7773,-.6351;-.9738,1.359,.1655;-3.0507,.4502,-.0122;-1.5746,-.4212,1.6164;-1.9315,.1587,2.2966;1.5139,-.23,1.7386;.9512,1.2257,.1771;1.2039,-2.2333,1.1091;1.9651,-1.1156,-1.5688;1.1432,-.9779,-2.0504;1.7609,3.2936,-1.7194;1.9415,2.5482,-1.1226;1.7381,-1.8016,-.9012;.8037,3.2784,-1.8092;1.9032,1.0794,.0864;1.9638,.3078,-.5203;1.0675,-.9076,2.2655;.117,-.7273,2.109;1.2503,-2.8936,.382;.3292,-3.0497,.1504; 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 646.6277472797 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 2.197e-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 0.012 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:-1.7154,.1473,.2977;-1.2227,-.7773,-.6351;-.9738,1.359,.1655;-3.0507,.4502,-.0122;-1.5746,-.4212,1.6164;-1.9315,.1587,2.2966;1.5139,-.23,1.7386;.9512,1.2257,.1771;1.2039,-2.2333,1.1091;1.9651,-1.1156,-1.5688;1.1432,-.9779,-2.0504;1.7609,3.2936,-1.7194;1.9415,2.5482,-1.1226;1.7381,-1.8016,-.9012;.8037,3.2784,-1.8092;1.9032,1.0794,.0864;1.9638,.3078,-.5203;1.0675,-.9076,2.2655;.117,-.7273,2.109;1.2503,-2.8936,.382;.3292,-3.0497,.1504; 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 1538 GEPOL Volume 1050.8961 GEPOL Surface-area 785.4112 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -781.26981179 646.62774728 -1427.89755907 -2386.15374490 958.25618583 -0.11757131 -1557.82221874 776.55240696 2.00607481 46.000021393089 46.000021393089 92.000042786178 -49.194277376777 -4.179223545109 -53.373500921887 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 -681.2909 -681.1478 -681.0544 -530.0235 -530.0095 -530.0053 -529.9447 -529.7222 -529.5712 -191.4937 -35.1169 -33.8457 -33.7651 -30.3256 -30.0130 -29.8987 -29.6432 -29.4956 -29.3900 -16.8579 -15.9262 -15.8102 -15.7119 -15.6747 -15.4396 -15.3164 -14.7557 -14.5873 -12.9893 -12.6554 -12.6144 -12.5099 -12.2531 -12.1442 -12.0706 -11.9418 -11.5851 -11.4761 -11.0805 -10.6859 -9.9524 -9.9022 -9.8940 -9.7532 -9.6423 -9.6023 3.0978 4.3359 4.6190 5.3307 5.4398 6.8543 7.3108 7.5115 7.7765 8.3166 8.3405 8.7749 9.5598 9.6163 10.8722 12.9755 13.2589 13.9620 15.4821 22.3374 23.2810 23.8889 24.0247 24.3664 24.5590 25.4825 26.0552 26.2228 26.3627 26.8289 27.0259 27.1120 27.5865 27.6529 28.1886 28.5314 28.9245 29.6958 30.4909 30.7865 31.1289 31.3717 31.6766 31.9458 32.3856 32.6763 32.7891 33.3233 33.4514 33.8093 34.0041 34.8328 35.3122 35.4562 35.5646 36.6668 36.7281 37.1599 37.3700 37.9675 38.0798 39.3908 39.8144 40.6110 43.5898 45.1039 46.6813 46.7990 47.4560 48.1750 48.2240 48.2848 48.3603 48.4731 48.6703 48.7801 48.9250 49.0577 49.0897 49.2715 49.3278 49.3776 49.4729 49.5664 49.8402 50.0383 50.1959 51.0305 51.8560 52.1613 53.4266 53.9994 54.5318 55.1987 55.2909 57.0289 63.3567 65.8925 66.8990 67.6651 67.7605 68.0733 68.5919 69.5504 70.6704 71.9010 73.5775 73.8605 74.1534 74.8731 75.0010 75.4234 84.1830 87.3011 89.1538 89.3784 270.8552 687.6365 690.7333 692.7873 693.9979 695.6013 696.0811 890.1923 891.2377 898.5827 -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 0.668434 -0.419017 -0.433540 -0.418052 -0.762763 0.468618 0.439153 0.460355 0.455185 -0.914691 0.454788 -0.943553 0.439553 0.456337 0.443042 -0.930073 0.452722 -0.927993 0.468629 -0.913428 0.456294 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 4.3316 9.4190 9.4335 9.4181 8.7628 0.5314 0.5608 0.5396 0.5448 8.9147 0.5452 8.9436 0.5604 0.5437 0.5570 8.9301 0.5473 8.9280 0.5314 8.9134 0.5437 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 0.6684 -0.4190 -0.4335 -0.4181 -0.7628 0.4686 0.4392 0.4604 0.4552 -0.9147 0.4548 -0.9436 0.4396 0.4563 0.4430 -0.9301 0.4527 -0.9280 0.4686 -0.9134 0.4563 3.7121 0.9721 0.9702 0.9736 1.8683 0.7581 0.8221 0.8040 0.8214 1.6264 0.7816 1.5241 0.8321 0.8199 0.7895 1.6316 0.8239 1.6159 0.8038 1.6284 0.7795 3.7121 0.9721 0.9702 0.9736 1.8683 0.7581 0.8221 0.8040 0.8214 1.6264 0.7816 1.5241 0.8321 0.8199 0.7895 1.6316 0.8239 1.6159 0.8038 1.6284 0.7795 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.9191 0.8417 0.9413 0.9468 0.7505 0.1319 0.7344 0.7063 0.1606 0.6609 0.7730 0.6607 0.1575 0.7142 0.7914 0.1202 0.1587 0.6656 0.6678 0.7728 0 1 0 2 0 3 0 4 4 5 4 18 6 17 7 15 8 17 8 19 9 10 9 13 9 16 11 12 11 14 12 15 13 19 15 16 17 18 19 20 -0.007716627 -781.207198030554 15.67522 -16.88594 -1.21072 -2.65661 2.08329 -0.57332 0.86003 -0.37090 0.48913 1.42611 3.62489 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:-1.7154,.1473,.2977;-1.2227,-.7773,-.6351;-.9738,1.359,.1655;-3.0507,.4502,-.0122;-1.5746,-.4212,1.6164;-1.9315,.1587,2.2966;1.5139,-.23,1.7386;.9512,1.2257,.1771;1.2039,-2.2333,1.1091;1.9651,-1.1156,-1.5688;1.1432,-.9779,-2.0504;1.7609,3.2936,-1.7194;1.9415,2.5482,-1.1226;1.7381,-1.8016,-.9012;.8037,3.2784,-1.8092;1.9032,1.0794,.0864;1.9638,.3078,-.5203;1.0675,-.9076,2.2655;.117,-.7273,2.109;1.2503,-2.8936,.382;.3292,-3.0497,.1504; 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 646.6277472797 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 2.197e-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 0.015 sec Total time needed 0.021 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:-1.7154,.1473,.2977;-1.2227,-.7773,-.6351;-.9738,1.359,.1655;-3.0507,.4502,-.0122;-1.5746,-.4212,1.6164;-1.9315,.1587,2.2966;1.5139,-.23,1.7386;.9512,1.2257,.1771;1.2039,-2.2333,1.1091;1.9651,-1.1156,-1.5688;1.1432,-.9779,-2.0504;1.7609,3.2936,-1.7194;1.9415,2.5482,-1.1226;1.7381,-1.8016,-.9012;.8037,3.2784,-1.8092;1.9032,1.0794,.0864;1.9638,.3078,-.5203;1.0675,-.9076,2.2655;.117,-.7273,2.109;1.2503,-2.8936,.382;.3292,-3.0497,.1504; 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 1538 GEPOL Volume 1050.8961 GEPOL Surface-area 785.4112 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -781.26988050 646.62774728 -1427.89762778 -2386.15764329 958.26001551 -0.11757267 -1557.82676374 776.55688324 2.00606909 46.000021392440 46.000021392440 92.000042784880 -49.194404757034 -4.179228620362 -53.373633377397 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.2897 -681.1471 -681.0545 -530.0285 -530.0121 -530.0075 -529.9460 -529.7230 -529.5986 -191.4938 -35.1167 -33.8454 -33.7651 -30.3271 -30.0147 -29.9006 -29.6474 -29.5017 -29.3913 -16.8579 -15.9270 -15.8113 -15.7127 -15.6759 -15.4442 -15.3206 -14.7556 -14.5873 -12.9894 -12.6559 -12.6153 -12.5102 -12.2533 -12.1458 -12.0721 -11.9480 -11.5850 -11.4762 -11.0803 -10.6860 -9.9538 -9.9034 -9.8957 -9.7546 -9.6526 -9.6026 3.0969 4.3336 4.6187 5.3302 5.4380 6.8534 7.3091 7.5105 7.7763 8.3162 8.3398 8.7732 9.5592 9.6153 10.8721 12.9755 13.2589 13.9619 15.4821 22.3367 23.2791 23.8884 24.0240 24.3636 24.5588 25.4813 26.0541 26.2221 26.3584 26.8240 27.0220 27.1095 27.5840 27.6519 28.1860 28.5307 28.9235 29.6951 30.4904 30.7857 31.1280 31.3702 31.6738 31.9455 32.3853 32.6754 32.7886 33.3229 33.4509 33.8085 34.0032 34.8324 35.3118 35.4552 35.5645 36.6653 36.7281 37.1592 37.3690 37.9674 38.0797 39.3901 39.8142 40.6102 43.5894 45.1039 46.6808 46.7988 47.4543 48.1740 48.2212 48.2828 48.3593 48.4716 48.6696 48.7789 48.9237 49.0561 49.0878 49.2640 49.3265 49.3767 49.4729 49.5653 49.8400 50.0335 50.1923 51.0303 51.8554 52.1585 53.4246 53.9985 54.5312 55.1965 55.2905 57.0288 63.3566 65.8925 66.8988 67.6590 67.7593 68.0730 68.5911 69.5494 70.6696 71.9009 73.5771 73.8541 74.1522 74.8720 75.0002 75.4223 84.1829 87.3011 89.1538 89.3785 270.8552 687.6316 690.7146 692.7853 693.9934 695.5999 696.0783 890.1931 891.2378 898.5833 -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 0.668432 -0.419007 -0.433526 -0.418054 -0.762777 0.468621 0.439163 0.460368 0.455224 -0.914710 0.454795 -0.943858 0.439674 0.456361 0.443194 -0.930097 0.452745 -0.927995 0.468638 -0.913501 0.456311 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 4.3316 9.4190 9.4335 9.4181 8.7628 0.5314 0.5608 0.5396 0.5448 8.9147 0.5452 8.9439 0.5603 0.5436 0.5568 8.9301 0.5473 8.9280 0.5314 8.9135 0.5437 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 0.6684 -0.4190 -0.4335 -0.4181 -0.7628 0.4686 0.4392 0.4604 0.4552 -0.9147 0.4548 -0.9439 0.4397 0.4564 0.4432 -0.9301 0.4527 -0.9280 0.4686 -0.9135 0.4563 3.7121 0.9721 0.9703 0.9736 1.8682 0.7581 0.8221 0.8040 0.8213 1.6264 0.7816 1.5238 0.8320 0.8198 0.7893 1.6316 0.8239 1.6159 0.8037 1.6283 0.7795 3.7121 0.9721 0.9703 0.9736 1.8682 0.7581 0.8221 0.8040 0.8213 1.6264 0.7816 1.5238 0.8320 0.8198 0.7893 1.6316 0.8239 1.6159 0.8037 1.6283 0.7795 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9191 0.8417 0.9413 0.9468 0.7505 0.1319 0.7344 0.7063 0.1607 0.6608 0.7730 0.6607 0.1575 0.7140 0.7913 0.1203 0.1587 0.6656 0.6678 0.7728 0 1 0 2 0 3 0 4 4 5 4 18 6 17 7 15 8 17 8 19 9 10 9 13 9 16 11 12 11 14 12 15 13 19 15 16 17 18 19 20 -0.007716627 -781.207266737793 15.67522 -16.88605 -1.21084 -2.65661 2.08303 -0.57358 0.86003 -0.37092 0.48912 1.42631 3.62539