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:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:-.541,.1574,-.6755;-.1075,-.3366,.5497;-1.572,1.0775,-.4817;.5365,.8352,-1.3226;-.9605,-.9781,-1.4997;-2.0341,-1.7185,-1.0425;2.0326,1.0068,-.5712;2.1156,-1.0943,1.7009;3.8468,3.3418,1.5502;-3.6943,.1304,.7894;2.9002,1.0851,-.1099;2.9318,2.0005,.3785;-2.8847,-2.2661,-.6847;-3.4046,-1.6524,-.0273;2.9488,.3231,.5942;-2.5611,-3.029,-.1816;2.9999,3.2889,1.0907;3.0317,3.9981,.4371;3.012,-.7533,1.5982;3.5155,-1.4917,1.2339;-4.1267,-.7295,.8673;-3.9623,-1.0049,1.7777;-1.1539,-.7275,-2.4122; 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 649.9945361200 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 2.025e-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 0.010 sec Total time needed 0.016 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;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:-.541,.1574,-.6755;-.1075,-.3366,.5497;-1.572,1.0775,-.4817;.5365,.8352,-1.3226;-.9605,-.9781,-1.4997;-2.0341,-1.7185,-1.0425;2.0326,1.0068,-.5712;2.1156,-1.0943,1.7009;3.8468,3.3418,1.5502;-3.6943,.1304,.7894;2.9002,1.0851,-.1099;2.9318,2.0005,.3785;-2.8847,-2.2661,-.6847;-3.4046,-1.6524,-.0273;2.9488,.3231,.5942;-2.5611,-3.029,-.1816;2.9999,3.2889,1.0907;3.0317,3.9981,.4371;3.012,-.7533,1.5982;3.5155,-1.4917,1.2339;-4.1267,-.7295,.8673;-3.9623,-1.0049,1.7777;-1.1539,-.7275,-2.4122; 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 1650 GEPOL Volume 1064.9701 GEPOL Surface-area 811.8262 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16263871 649.99453612 -1432.15717483 -2366.07776216 933.92058733 -0.14792565 -1559.39582788 777.23318916 2.00634230 45.999991440706 45.999991440706 91.999982881412 -49.262461940571 -4.186761045617 -53.449222986187 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 -682.0128 -681.6452 -681.5736 -532.0678 -532.0124 -531.2236 -531.2054 -531.1999 -530.6932 -192.1890 -35.7353 -34.5172 -34.3155 -32.4511 -32.4377 -31.1809 -31.1021 -30.9832 -30.4136 -17.9731 -17.6431 -17.6355 -17.5581 -17.3467 -16.7104 -16.6938 -16.6824 -16.1127 -15.3269 -15.2012 -13.8969 -13.8310 -13.1698 -13.0571 -13.0062 -12.9455 -12.7489 -12.3884 -12.2343 -12.0790 -11.6438 -11.4201 -11.2050 -10.9982 -10.9079 -10.5362 3.0295 3.2666 3.8222 4.2821 4.7010 5.5004 5.7772 5.8111 5.9805 7.4747 7.5871 7.9893 8.3095 9.3097 9.5932 9.8161 10.3601 12.2805 12.8820 13.2346 14.8466 20.6655 21.2923 21.8309 22.2556 22.6356 23.2976 23.6638 24.0200 24.4761 24.5434 24.9813 25.8439 25.9801 26.0584 26.4008 26.9796 27.4467 27.6888 28.2210 28.7100 29.4933 29.9577 30.2005 31.0267 31.1761 31.2776 31.7068 31.8296 31.9921 32.1520 32.5208 32.6162 33.0294 33.1496 33.9273 34.4299 34.9598 35.4357 35.7144 36.1963 36.5010 36.9606 37.1916 38.1750 38.2632 39.5398 40.6763 42.4510 44.6624 45.8228 46.1401 46.2642 46.3511 46.4863 46.6945 47.1741 47.2989 47.4595 47.5454 47.6845 47.6921 47.8480 48.2505 48.4568 48.6215 48.8542 49.0395 49.1024 49.7346 49.8321 50.3907 51.0586 51.8854 51.9326 52.6870 53.6106 56.3250 61.8451 64.6576 64.7179 65.0648 65.7415 65.9690 67.7350 68.4181 70.5169 71.9019 71.9481 72.1292 72.7131 72.9587 76.3243 77.4510 78.7297 79.8610 82.8629 87.0247 88.7786 88.9489 270.3190 687.4945 688.0047 691.1267 694.0165 697.1299 697.5535 890.1693 890.6149 898.3699 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 0.711444 -0.399735 -0.398793 -0.422851 -0.770913 0.543575 0.522400 0.487118 0.491647 0.489522 -0.883862 0.520446 -0.856817 0.521526 0.519950 0.516701 -0.853272 0.491790 -0.854317 0.491716 -0.854621 0.491684 0.495662 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 4.2886 9.3997 9.3988 9.4229 8.7709 0.4564 0.4776 0.5129 0.5084 0.5105 8.8839 0.4796 8.8568 0.4785 0.4801 0.4833 8.8533 0.5082 8.8543 0.5083 8.8546 0.5083 0.5043 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 0.7114 -0.3997 -0.3988 -0.4229 -0.7709 0.5436 0.5224 0.4871 0.4916 0.4895 -0.8839 0.5204 -0.8568 0.5215 0.5199 0.5167 -0.8533 0.4918 -0.8543 0.4917 -0.8546 0.4917 0.4957 3.6437 0.9981 1.0042 0.9862 1.8779 0.7183 0.7522 0.7540 0.7435 0.7518 1.7174 0.7530 1.7512 0.7497 0.7532 0.7227 1.7346 0.7434 1.7330 0.7436 1.7333 0.7437 0.7361 3.6437 0.9981 1.0042 0.9862 1.8779 0.7183 0.7522 0.7540 0.7435 0.7518 1.7174 0.7530 1.7512 0.7497 0.7532 0.7227 1.7346 0.7434 1.7330 0.7436 1.7333 0.7437 0.7361 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9458 0.9572 0.8171 0.8548 0.1301 0.2559 0.7269 0.4578 0.6138 0.7388 0.7439 0.7359 0.5217 0.5212 0.2312 0.5194 0.7204 0.2294 0.2312 0.7437 0.7440 0.7440 0 1 0 2 0 3 0 4 3 6 4 5 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 13 20 14 18 16 17 18 19 20 21 -0.007368528 -782.100965162718 5.31013 -3.52186 1.78828 -2.79690 1.70773 -1.08917 5.98840 -4.39959 1.58881 2.62841 6.68089 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:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:-.5403,.1562,-.6768;-.1055,-.3388,.5473;-1.5713,1.076,-.4807;.5367,.8343,-1.3242;-.9602,-.9793,-1.5005;-2.0336,-1.7188,-1.0404;2.03,1.0094,-.568;2.1165,-1.0931,1.7012;3.8461,3.3409,1.5508;-3.6991,.1301,.7768;2.8997,1.0845,-.1107;2.9372,2.0002,.3767;-2.885,-2.2667,-.6849;-3.4061,-1.6533,-.028;2.9493,.3223,.5933;-2.5625,-3.0292,-.1809;2.9988,3.287,1.0923;3.0273,3.9994,.4419;3.0145,-.7547,1.5969;3.5136,-1.493,1.227;-4.1278,-.7303,.8665;-3.9555,-.9957,1.7782;-1.1543,-.7285,-2.4124; 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 650.0006773586 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 2.022e-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 0.016 sec Total time needed 0.022 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;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:-.5403,.1562,-.6768;-.1055,-.3388,.5473;-1.5713,1.076,-.4807;.5367,.8343,-1.3242;-.9602,-.9793,-1.5005;-2.0336,-1.7188,-1.0404;2.03,1.0094,-.568;2.1165,-1.0931,1.7012;3.8461,3.3409,1.5508;-3.6991,.1301,.7768;2.8997,1.0845,-.1107;2.9372,2.0002,.3767;-2.885,-2.2667,-.6849;-3.4061,-1.6533,-.028;2.9493,.3223,.5933;-2.5625,-3.0292,-.1809;2.9988,3.287,1.0923;3.0273,3.9994,.4419;3.0145,-.7547,1.5969;3.5136,-1.493,1.227;-4.1278,-.7303,.8665;-3.9555,-.9957,1.7782;-1.1543,-.7285,-2.4124; 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 1651 GEPOL Volume 1064.9987 GEPOL Surface-area 811.6442 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16266570 650.00067736 -1432.16334306 -2366.08056214 933.91721908 -0.14793428 -1559.39670999 777.23404429 2.00634123 45.999990041806 45.999990041806 91.999980083612 -49.262552344656 -4.186771938666 -53.449324283322 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 -682.0142 -681.6423 -681.5740 -532.0676 -532.0114 -531.2247 -531.2057 -531.2015 -530.6967 -192.1892 -35.7362 -34.5179 -34.3159 -32.4522 -32.4371 -31.1804 -31.1053 -30.9827 -30.4180 -17.9731 -17.6420 -17.6340 -17.5580 -17.3494 -16.7076 -16.6952 -16.6831 -16.1143 -15.3283 -15.2005 -13.8976 -13.8321 -13.1710 -13.0582 -13.0065 -12.9471 -12.7488 -12.3877 -12.2355 -12.0782 -11.6441 -11.4236 -11.2048 -10.9991 -10.9090 -10.5388 3.0296 3.2660 3.8213 4.2843 4.7018 5.5027 5.7796 5.8107 5.9804 7.4746 7.5848 7.9862 8.3096 9.3104 9.6029 9.8120 10.3609 12.2844 12.8793 13.2382 14.8506 20.6667 21.2909 21.8246 22.2629 22.6270 23.2946 23.6622 24.0198 24.4769 24.5440 24.9858 25.8465 25.9805 26.0550 26.3981 26.9888 27.4491 27.6877 28.2204 28.7112 29.4951 29.9518 30.1875 31.0335 31.1787 31.2671 31.6960 31.8371 32.0013 32.1515 32.5271 32.6103 33.0286 33.1521 33.9369 34.4268 34.9588 35.4380 35.7124 36.1933 36.5085 36.9627 37.2034 38.1932 38.2711 39.5401 40.6740 42.4485 44.6563 45.8281 46.1375 46.2678 46.3503 46.4842 46.6916 47.1711 47.2963 47.4548 47.5466 47.6847 47.6909 47.8495 48.2493 48.4697 48.6216 48.8542 49.0458 49.0997 49.7367 49.8272 50.3945 51.0551 51.8805 51.9300 52.6868 53.6098 56.3216 61.8494 64.6552 64.7170 65.0615 65.7380 65.9808 67.7461 68.4217 70.5275 71.9016 71.9399 72.1340 72.7158 72.9496 76.3242 77.4529 78.7206 79.8497 82.8560 87.0275 88.7874 88.9475 270.3179 687.5002 688.0089 691.1296 694.0090 697.1319 697.5586 890.1700 890.6159 898.3728 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 0.711333 -0.399692 -0.398734 -0.422867 -0.770867 0.543689 0.522508 0.487137 0.491647 0.489451 -0.883998 0.520409 -0.856776 0.521437 0.519888 0.516684 -0.853251 0.491789 -0.854215 0.491676 -0.854577 0.491706 0.495624 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 4.2887 9.3997 9.3987 9.4229 8.7709 0.4563 0.4775 0.5129 0.5084 0.5105 8.8840 0.4796 8.8568 0.4786 0.4801 0.4833 8.8533 0.5082 8.8542 0.5083 8.8546 0.5083 0.5044 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 0.7113 -0.3997 -0.3987 -0.4229 -0.7709 0.5437 0.5225 0.4871 0.4916 0.4895 -0.8840 0.5204 -0.8568 0.5214 0.5199 0.5167 -0.8533 0.4918 -0.8542 0.4917 -0.8546 0.4917 0.4956 3.6439 0.9980 1.0044 0.9862 1.8779 0.7182 0.7520 0.7540 0.7435 0.7519 1.7171 0.7531 1.7513 0.7498 0.7533 0.7227 1.7347 0.7434 1.7332 0.7436 1.7334 0.7437 0.7361 3.6439 0.9980 1.0044 0.9862 1.8779 0.7182 0.7520 0.7540 0.7435 0.7519 1.7171 0.7531 1.7513 0.7498 0.7533 0.7227 1.7347 0.7434 1.7332 0.7436 1.7334 0.7437 0.7361 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.9458 0.9573 0.8171 0.8549 0.1302 0.2558 0.7269 0.4578 0.6136 0.7388 0.7439 0.7358 0.5217 0.5211 0.2313 0.5195 0.7205 0.2295 0.2314 0.7437 0.7441 0.7440 0 1 0 2 0 3 0 4 3 6 4 5 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 13 20 14 18 16 17 18 19 20 21 -0.007369451 -782.100967363070 5.30072 -3.51797 1.78275 -2.77465 1.70631 -1.06834 5.98764 -4.40307 1.58457 2.61351 6.64301 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:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:-.5403,.1562,-.6768;-.1055,-.3388,.5473;-1.5713,1.076,-.4807;.5367,.8343,-1.3242;-.9602,-.9793,-1.5005;-2.0336,-1.7188,-1.0404;2.03,1.0094,-.568;2.1165,-1.0931,1.7012;3.8461,3.3409,1.5508;-3.6991,.1301,.7768;2.8997,1.0845,-.1107;2.9372,2.0002,.3767;-2.885,-2.2667,-.6849;-3.4061,-1.6533,-.028;2.9493,.3223,.5933;-2.5625,-3.0292,-.1809;2.9988,3.287,1.0923;3.0273,3.9994,.4419;3.0145,-.7547,1.5969;3.5136,-1.493,1.227;-4.1278,-.7303,.8665;-3.9555,-.9957,1.7782;-1.1543,-.7285,-2.4124; 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 650.0006773586 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 2.022e-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 0.017 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;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:-.5403,.1562,-.6768;-.1055,-.3388,.5473;-1.5713,1.076,-.4807;.5367,.8343,-1.3242;-.9602,-.9793,-1.5005;-2.0336,-1.7188,-1.0404;2.03,1.0094,-.568;2.1165,-1.0931,1.7012;3.8461,3.3409,1.5508;-3.6991,.1301,.7768;2.8997,1.0845,-.1107;2.9372,2.0002,.3767;-2.885,-2.2667,-.6849;-3.4061,-1.6533,-.028;2.9493,.3223,.5933;-2.5625,-3.0292,-.1809;2.9988,3.287,1.0923;3.0273,3.9994,.4419;3.0145,-.7547,1.5969;3.5136,-1.493,1.227;-4.1278,-.7303,.8665;-3.9555,-.9957,1.7782;-1.1543,-.7285,-2.4124; 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 1651 GEPOL Volume 1064.9987 GEPOL Surface-area 811.6442 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -782.16266828 650.00067736 -1432.16334564 -2366.08056671 933.91722107 -0.14793420 -1559.39688626 777.23421799 2.00634101 45.999990042063 45.999990042063 91.999980084126 -49.262556654764 -4.186772065724 -53.449328720488 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 -682.0138 -681.6425 -681.5742 -532.0684 -532.0112 -531.2233 -531.2083 -531.2018 -530.6943 -192.1881 -35.7360 -34.5177 -34.3158 -32.4523 -32.4370 -31.1810 -31.1047 -30.9832 -30.4169 -17.9729 -17.6419 -17.6340 -17.5580 -17.3490 -16.7085 -16.6947 -16.6832 -16.1140 -15.3281 -15.2003 -13.8976 -13.8319 -13.1707 -13.0588 -13.0065 -12.9471 -12.7487 -12.3878 -12.2354 -12.0780 -11.6441 -11.4231 -11.2052 -10.9986 -10.9094 -10.5380 3.0297 3.2659 3.8212 4.2845 4.7019 5.5028 5.7793 5.8106 5.9804 7.4747 7.5849 7.9863 8.3097 9.3107 9.6029 9.8120 10.3610 12.2851 12.8798 13.2386 14.8511 20.6668 21.2910 21.8247 22.2628 22.6270 23.2947 23.6622 24.0200 24.4769 24.5440 24.9858 25.8467 25.9805 26.0549 26.3983 26.9892 27.4487 27.6879 28.2206 28.7112 29.4954 29.9520 30.1872 31.0335 31.1788 31.2671 31.6957 31.8373 32.0014 32.1513 32.5273 32.6105 33.0287 33.1522 33.9370 34.4269 34.9589 35.4380 35.7125 36.1933 36.5086 36.9628 37.2035 38.1933 38.2713 39.5403 40.6744 42.4485 44.6566 45.8283 46.1377 46.2679 46.3504 46.4842 46.6916 47.1715 47.2959 47.4544 47.5471 47.6842 47.6906 47.8500 48.2497 48.4696 48.6211 48.8544 49.0463 49.1001 49.7368 49.8273 50.3944 51.0555 51.8806 51.9303 52.6866 53.6100 56.3219 61.8503 64.6548 64.7174 65.0611 65.7385 65.9814 67.7466 68.4216 70.5281 71.9015 71.9392 72.1344 72.7159 72.9502 76.3243 77.4529 78.7207 79.8498 82.8567 87.0279 88.7878 88.9479 270.3188 687.4992 688.0098 691.1284 694.0105 697.1319 697.5587 890.1702 890.6158 898.3728 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 0.711346 -0.399706 -0.398747 -0.422873 -0.770825 0.543682 0.522504 0.487148 0.491648 0.489456 -0.883993 0.520404 -0.856796 0.521441 0.519893 0.516689 -0.853257 0.491796 -0.854248 0.491692 -0.854551 0.491684 0.495614 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 4.2887 9.3997 9.3987 9.4229 8.7708 0.4563 0.4775 0.5129 0.5084 0.5105 8.8840 0.4796 8.8568 0.4786 0.4801 0.4833 8.8533 0.5082 8.8542 0.5083 8.8546 0.5083 0.5044 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 0.7113 -0.3997 -0.3987 -0.4229 -0.7708 0.5437 0.5225 0.4871 0.4916 0.4895 -0.8840 0.5204 -0.8568 0.5214 0.5199 0.5167 -0.8533 0.4918 -0.8542 0.4917 -0.8546 0.4917 0.4956 3.6439 0.9980 1.0044 0.9862 1.8780 0.7182 0.7520 0.7540 0.7435 0.7519 1.7171 0.7531 1.7513 0.7498 0.7533 0.7227 1.7347 0.7434 1.7332 0.7436 1.7335 0.7438 0.7362 3.6439 0.9980 1.0044 0.9862 1.8780 0.7182 0.7520 0.7540 0.7435 0.7519 1.7171 0.7531 1.7513 0.7498 0.7533 0.7227 1.7347 0.7434 1.7332 0.7436 1.7335 0.7438 0.7362 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9458 0.9573 0.8171 0.8550 0.1302 0.2558 0.7269 0.4578 0.6136 0.7388 0.7439 0.7359 0.5217 0.5211 0.2314 0.5194 0.7205 0.2295 0.2314 0.7437 0.7440 0.7440 0 1 0 2 0 3 0 4 3 6 4 5 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 13 20 14 18 16 17 18 19 20 21 -0.007369451 -782.100969938784 5.30072 -3.51792 1.78280 -2.77465 1.70638 -1.06827 5.98764 -4.40313 1.58450 2.61347 6.64291