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:.3261,-.7154,.5703;-.3972,-1.1509,-.5447;.6138,.6658,.4092;-.4281,-.8754,1.7325;1.5545,-1.5092,.6366;-.9606,1.7389,.4337;2.323,-1.63,-.4847;1.8983,.9775,-1.9768;-2.3867,1.8164,3.3734;-2.8137,.8024,-2.123;2.9248,-1.6838,-1.3769;2.5676,-2.3908,-1.9365;-1.9123,1.9651,.4486;-2.265,1.6824,1.391;2.7912,-.7871,-1.8819;-2.3572,1.346,-.2699;-2.7599,1.2447,2.6899;-2.3591,.3804,2.8488;2.5531,.5232,-2.5229;3.3561,1.0504,-2.4297;-2.9078,.4173,-1.2427;-2.2844,-.3218,-1.2271;2.1131,-1.2874,1.3921; 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 674.1252001151 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 1.977e-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 0.010 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:.3261,-.7154,.5703;-.3972,-1.1509,-.5447;.6138,.6658,.4092;-.4281,-.8754,1.7325;1.5545,-1.5092,.6366;-.9606,1.7389,.4337;2.323,-1.63,-.4847;1.8983,.9775,-1.9768;-2.3867,1.8164,3.3734;-2.8137,.8024,-2.123;2.9248,-1.6838,-1.3769;2.5676,-2.3908,-1.9365;-1.9123,1.9651,.4486;-2.265,1.6824,1.391;2.7912,-.7871,-1.8819;-2.3572,1.346,-.2699;-2.7599,1.2447,2.6899;-2.3591,.3804,2.8488;2.5531,.5232,-2.5229;3.3561,1.0504,-2.4297;-2.9078,.4173,-1.2427;-2.2844,-.3218,-1.2271;2.1131,-1.2874,1.3921; 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 1625 GEPOL Volume 1055.1835 GEPOL Surface-area 786.3885 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16427299 674.12520012 -1456.28947310 -2412.93381250 956.64433940 -0.14667778 -1559.37382867 777.20955568 2.00637501 45.999944755884 45.999944755884 91.999889511769 -49.257377521340 -4.186604010908 -53.443981532248 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 -681.8481 -681.7257 -681.5944 -532.1395 -532.0452 -531.2718 -531.2348 -531.2195 -530.7118 -192.1800 -35.6905 -34.4177 -34.3410 -32.5618 -32.4332 -31.2298 -31.0958 -31.0187 -30.4325 -17.7787 -17.6493 -17.6159 -17.5522 -17.4081 -16.7446 -16.7393 -16.7015 -16.1020 -15.3347 -15.1777 -13.9987 -13.8007 -13.1938 -13.1803 -12.9541 -12.8229 -12.7583 -12.6009 -12.1872 -12.0776 -11.6078 -11.4295 -11.1844 -11.0253 -10.9373 -10.5495 2.8789 3.2926 3.8921 4.2354 4.7105 5.2072 5.7448 5.8912 6.0279 7.8184 7.9615 8.1829 8.3508 9.3473 9.6204 9.7473 10.3437 12.4648 12.7305 13.4171 14.8808 20.8478 21.4939 21.6527 21.8922 22.6004 23.3561 23.5960 24.0272 24.4108 24.9510 25.5413 25.6610 25.9468 26.0129 26.4411 26.8304 27.6596 27.9240 28.2390 28.6511 29.6307 29.9881 30.5565 30.7618 31.1210 31.2561 31.4468 31.7604 31.9728 32.3729 32.7025 32.8645 33.4266 33.5107 33.5613 34.3719 35.0071 35.4063 35.6500 36.4750 36.5664 37.2109 37.6513 38.1165 39.5203 40.0716 41.2855 42.4329 44.8878 45.9284 46.0155 46.2287 46.5802 46.6135 46.6714 47.2270 47.2543 47.4394 47.5999 47.6239 47.7282 47.8651 48.3277 48.6169 48.6602 48.7299 48.8743 49.1211 49.4208 49.7475 50.1399 51.6176 52.0148 52.1566 52.7219 54.0790 56.7998 62.2414 64.6181 64.6984 65.2079 65.8478 66.7067 66.9161 68.3117 68.8562 70.4445 71.9287 72.1180 72.2756 73.1400 76.1370 76.3352 78.7714 80.3402 83.0924 87.5013 88.7639 88.9911 270.6246 687.4636 688.0100 691.6645 694.1278 697.0191 697.3628 889.8332 890.8343 899.1395 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 0.710994 -0.404798 -0.420989 -0.398614 -0.771283 0.516233 0.542974 0.490285 0.493340 0.492187 -0.857279 0.516436 -0.864821 0.521257 0.519847 0.521032 -0.853503 0.488432 -0.855938 0.491658 -0.861518 0.487593 0.496475 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 4.2890 9.4048 9.4210 9.3986 8.7713 0.4838 0.4570 0.5097 0.5067 0.5078 8.8573 0.4836 8.8648 0.4787 0.4802 0.4790 8.8535 0.5116 8.8559 0.5083 8.8615 0.5124 0.5035 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 0.7110 -0.4048 -0.4210 -0.3986 -0.7713 0.5162 0.5430 0.4903 0.4933 0.4922 -0.8573 0.5164 -0.8648 0.5213 0.5198 0.5210 -0.8535 0.4884 -0.8559 0.4917 -0.8615 0.4876 0.4965 3.6470 0.9958 0.9880 1.0030 1.8777 0.7516 0.7182 0.7498 0.7421 0.7437 1.7520 0.7227 1.7456 0.7501 0.7515 0.7498 1.7363 0.7539 1.7305 0.7436 1.7274 0.7647 0.7354 3.6470 0.9958 0.9880 1.0030 1.8777 0.7516 0.7182 0.7498 0.7421 0.7437 1.7520 0.7227 1.7456 0.7501 0.7515 0.7498 1.7363 0.7539 1.7305 0.7436 1.7274 0.7647 0.7354 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9107 0.8442 0.9531 0.8547 0.2567 0.7252 0.6551 0.4551 0.7363 0.7426 0.7441 0.7206 0.5232 0.5136 0.5107 0.2370 0.2277 0.2410 0.7356 0.7441 0.7147 0 1 0 2 0 3 0 4 4 6 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.007961035 -782.101081978888 0.06352 1.57649 1.64000 5.71885 -4.14339 1.57546 -5.22236 4.07268 -1.14967 2.54822 6.47706 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:.3255,-.7156,.5693;-.3951,-1.1499,-.5476;.6133,.666,.4117;-.4298,-.8788,1.7299;1.554,-1.5096,.6353;-.9601,1.7372,.4332;2.3262,-1.6286,-.4833;1.8991,.9765,-1.9771;-2.383,1.8179,3.3729;-2.8166,.8022,-2.1222;2.9271,-1.6833,-1.3768;2.5715,-2.3914,-1.9354;-1.911,1.9651,.4483;-2.2657,1.6844,1.3906;2.7924,-.7868,-1.8816;-2.3586,1.3461,-.2685;-2.7583,1.2473,2.6905;-2.3618,.3813,2.8502;2.5543,.5235,-2.5229;3.3565,1.0519,-2.4299;-2.9107,.4181,-1.2416;-2.2909,-.3243,-1.228;2.1116,-1.2902,1.3923; 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 674.0554473082 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 1.980e-02 Time for diagonalization 0.011 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 0.024 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:.3255,-.7156,.5693;-.3951,-1.1499,-.5476;.6133,.666,.4117;-.4298,-.8788,1.7299;1.554,-1.5096,.6353;-.9601,1.7372,.4332;2.3262,-1.6286,-.4833;1.8991,.9765,-1.9771;-2.383,1.8179,3.3729;-2.8166,.8022,-2.1222;2.9271,-1.6833,-1.3768;2.5715,-2.3914,-1.9354;-1.911,1.9651,.4483;-2.2657,1.6844,1.3906;2.7924,-.7868,-1.8816;-2.3586,1.3461,-.2685;-2.7583,1.2473,2.6905;-2.3618,.3813,2.8502;2.5543,.5235,-2.5229;3.3565,1.0519,-2.4299;-2.9107,.4181,-1.2416;-2.2909,-.3243,-1.228;2.1116,-1.2902,1.3923; 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 1627 GEPOL Volume 1055.1709 GEPOL Surface-area 786.5247 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -782.16423845 674.05544731 -1456.21968576 -2412.80281020 956.58312444 -0.14655350 -1559.37716171 777.21292326 2.00637060 45.999945094818 45.999945094818 91.999890189637 -49.257737796364 -4.186623112526 -53.444360908890 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 -681.8527 -681.7180 -681.5916 -532.1434 -532.0339 -531.2759 -531.2389 -531.2186 -530.7142 -192.1780 -35.6907 -34.4181 -34.3416 -32.5634 -32.4281 -31.2327 -31.0987 -31.0214 -30.4310 -17.7813 -17.6501 -17.6180 -17.5515 -17.4068 -16.7518 -16.7362 -16.7062 -16.1022 -15.3354 -15.1765 -13.9996 -13.8023 -13.1937 -13.1788 -12.9535 -12.8218 -12.7574 -12.5984 -12.1878 -12.0754 -11.6070 -11.4272 -11.1850 -11.0258 -10.9385 -10.5494 2.8800 3.2932 3.8903 4.2374 4.7128 5.2109 5.7463 5.8909 6.0272 7.8199 7.9571 8.1876 8.3519 9.3421 9.6220 9.7453 10.3345 12.4667 12.7308 13.4229 14.8853 20.8539 21.4928 21.6518 21.8991 22.5992 23.3576 23.5905 24.0311 24.4036 24.9439 25.5392 25.6620 25.9520 26.0140 26.4430 26.8335 27.6605 27.9249 28.2380 28.6458 29.6340 29.9930 30.5558 30.7679 31.1256 31.2603 31.4403 31.7610 31.9792 32.3797 32.7050 32.8662 33.4291 33.5032 33.5597 34.3708 34.9956 35.4041 35.6436 36.4755 36.5604 37.2003 37.6487 38.1080 39.5242 40.0583 41.2827 42.4370 44.8933 45.9255 46.0158 46.2256 46.5835 46.6129 46.6714 47.2250 47.2539 47.4383 47.5979 47.6209 47.7256 47.8662 48.3247 48.6127 48.6700 48.7290 48.8703 49.1189 49.4203 49.7466 50.1402 51.6210 52.0126 52.1572 52.7232 54.0831 56.7977 62.2271 64.6273 64.7003 65.1930 65.8591 66.7113 66.9311 68.3182 68.8768 70.4410 71.9418 72.1120 72.2862 73.1395 76.1619 76.3410 78.7559 80.3308 83.0901 87.5159 88.7679 88.9896 270.6319 687.4544 688.0081 691.6444 694.1314 697.0037 697.3580 889.8353 890.8439 899.1472 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 0.710779 -0.404672 -0.420988 -0.398458 -0.771364 0.516246 0.542938 0.490269 0.493342 0.492179 -0.857329 0.516360 -0.864946 0.521317 0.519878 0.521119 -0.853511 0.488490 -0.855966 0.491677 -0.861433 0.487641 0.496431 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 4.2892 9.4047 9.4210 9.3985 8.7714 0.4838 0.4571 0.5097 0.5067 0.5078 8.8573 0.4836 8.8649 0.4787 0.4801 0.4789 8.8535 0.5115 8.8560 0.5083 8.8614 0.5124 0.5036 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 0.7108 -0.4047 -0.4210 -0.3985 -0.7714 0.5162 0.5429 0.4903 0.4933 0.4922 -0.8573 0.5164 -0.8649 0.5213 0.5199 0.5211 -0.8535 0.4885 -0.8560 0.4917 -0.8614 0.4876 0.4964 3.6473 0.9959 0.9881 1.0031 1.8776 0.7517 0.7182 0.7497 0.7421 0.7437 1.7518 0.7228 1.7455 0.7500 0.7514 0.7497 1.7363 0.7538 1.7304 0.7436 1.7275 0.7645 0.7354 3.6473 0.9959 0.9881 1.0031 1.8776 0.7517 0.7182 0.7497 0.7421 0.7437 1.7518 0.7228 1.7455 0.7500 0.7514 0.7497 1.7363 0.7538 1.7304 0.7436 1.7275 0.7645 0.7354 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9113 0.8440 0.9535 0.8543 0.2569 0.7253 0.6549 0.4548 0.7364 0.7426 0.7441 0.7207 0.5232 0.5136 0.5108 0.2369 0.2276 0.2408 0.7357 0.7441 0.7150 0 1 0 2 0 3 0 4 4 6 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.007958107 -782.101100306003 0.06068 1.57074 1.63142 5.71920 -4.14893 1.57027 -5.21240 4.06783 -1.14457 2.53719 6.44903 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:.3255,-.7156,.5693;-.3951,-1.1499,-.5476;.6133,.666,.4117;-.4298,-.8788,1.7299;1.554,-1.5096,.6353;-.9601,1.7372,.4332;2.3262,-1.6286,-.4833;1.8991,.9765,-1.9771;-2.383,1.8179,3.3729;-2.8166,.8022,-2.1222;2.9271,-1.6833,-1.3768;2.5715,-2.3914,-1.9354;-1.911,1.9651,.4483;-2.2657,1.6844,1.3906;2.7924,-.7868,-1.8816;-2.3586,1.3461,-.2685;-2.7583,1.2473,2.6905;-2.3618,.3813,2.8502;2.5543,.5235,-2.5229;3.3565,1.0519,-2.4299;-2.9107,.4181,-1.2416;-2.2909,-.3243,-1.228;2.1116,-1.2902,1.3923; 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 674.0554473082 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 1.980e-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 0.010 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;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:.3255,-.7156,.5693;-.3951,-1.1499,-.5476;.6133,.666,.4117;-.4298,-.8788,1.7299;1.554,-1.5096,.6353;-.9601,1.7372,.4332;2.3262,-1.6286,-.4833;1.8991,.9765,-1.9771;-2.383,1.8179,3.3729;-2.8166,.8022,-2.1222;2.9271,-1.6833,-1.3768;2.5715,-2.3914,-1.9354;-1.911,1.9651,.4483;-2.2657,1.6844,1.3906;2.7924,-.7868,-1.8816;-2.3586,1.3461,-.2685;-2.7583,1.2473,2.6905;-2.3618,.3813,2.8502;2.5543,.5235,-2.5229;3.3565,1.0519,-2.4299;-2.9107,.4181,-1.2416;-2.2909,-.3243,-1.228;2.1116,-1.2902,1.3923; 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 1627 GEPOL Volume 1055.1709 GEPOL Surface-area 786.5247 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -782.16418972 674.05544731 -1456.21963703 -2412.80177878 956.58214175 -0.14656808 -1559.37606571 777.21187599 2.00637190 45.999945099561 45.999945099561 91.999890199122 -49.257853153138 -4.186628967677 -53.444482120815 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 -681.8491 -681.7243 -681.5940 -532.1364 -532.0396 -531.2641 -531.2376 -531.2126 -530.7138 -192.1788 -35.6915 -34.4191 -34.3424 -32.5613 -32.4297 -31.2301 -31.0964 -31.0193 -30.4311 -17.7816 -17.6490 -17.6180 -17.5517 -17.4070 -16.7483 -16.7359 -16.7041 -16.1025 -15.3359 -15.1777 -13.9990 -13.8011 -13.1921 -13.1784 -12.9537 -12.8217 -12.7563 -12.5983 -12.1884 -12.0770 -11.6080 -11.4275 -11.1826 -11.0241 -10.9364 -10.5496 2.8804 3.2938 3.8909 4.2377 4.7129 5.2114 5.7474 5.8913 6.0279 7.8196 7.9573 8.1880 8.3524 9.3418 9.6221 9.7465 10.3339 12.4662 12.7304 13.4221 14.8848 20.8546 21.4926 21.6527 21.8988 22.6002 23.3573 23.5905 24.0315 24.4043 24.9441 25.5406 25.6622 25.9537 26.0148 26.4435 26.8344 27.6610 27.9256 28.2387 28.6462 29.6341 29.9940 30.5558 30.7686 31.1261 31.2610 31.4421 31.7619 31.9802 32.3798 32.7053 32.8670 33.4286 33.5028 33.5592 34.3699 34.9953 35.4042 35.6433 36.4750 36.5609 37.2004 37.6484 38.1079 39.5240 40.0580 41.2824 42.4375 44.8927 45.9259 46.0169 46.2250 46.5833 46.6130 46.6715 47.2269 47.2555 47.4390 47.5998 47.6234 47.7262 47.8670 48.3259 48.6136 48.6704 48.7294 48.8698 49.1196 49.4209 49.7476 50.1403 51.6210 52.0124 52.1572 52.7245 54.0824 56.7972 62.2266 64.6289 64.7028 65.1935 65.8587 66.7109 66.9304 68.3176 68.8779 70.4405 71.9447 72.1122 72.2879 73.1392 76.1634 76.3406 78.7574 80.3299 83.0896 87.5154 88.7668 88.9891 270.6311 687.4607 688.0105 691.6497 694.1324 697.0095 697.3555 889.8349 890.8414 899.1456 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 0.710736 -0.404631 -0.420982 -0.398408 -0.771371 0.516268 0.542897 0.490259 0.493304 0.492176 -0.857365 0.516368 -0.864954 0.521330 0.519873 0.521129 -0.853450 0.488470 -0.855923 0.491650 -0.861392 0.487610 0.496407 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 4.2893 9.4046 9.4210 9.3984 8.7714 0.4837 0.4571 0.5097 0.5067 0.5078 8.8574 0.4836 8.8650 0.4787 0.4801 0.4789 8.8535 0.5115 8.8559 0.5083 8.8614 0.5124 0.5036 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 0.7107 -0.4046 -0.4210 -0.3984 -0.7714 0.5163 0.5429 0.4903 0.4933 0.4922 -0.8574 0.5164 -0.8650 0.5213 0.5199 0.5211 -0.8535 0.4885 -0.8559 0.4917 -0.8614 0.4876 0.4964 3.6474 0.9959 0.9881 1.0032 1.8776 0.7517 0.7182 0.7497 0.7422 0.7437 1.7518 0.7228 1.7455 0.7500 0.7514 0.7496 1.7364 0.7538 1.7305 0.7436 1.7275 0.7645 0.7354 3.6474 0.9959 0.9881 1.0032 1.8776 0.7517 0.7182 0.7497 0.7422 0.7437 1.7518 0.7228 1.7455 0.7500 0.7514 0.7496 1.7364 0.7538 1.7305 0.7436 1.7275 0.7645 0.7354 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9114 0.8440 0.9535 0.8542 0.2570 0.7253 0.6548 0.4548 0.7364 0.7426 0.7441 0.7206 0.5232 0.5136 0.5109 0.2369 0.2276 0.2407 0.7357 0.7441 0.7152 0 1 0 2 0 3 0 4 4 6 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.007958107 -782.101051577991 0.06068 1.57041 1.63109 5.71920 -4.14864 1.57055 -5.21240 4.06809 -1.14431 2.53704 6.44863