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:.4462,-.3711,.4861;.3136,-1.3344,-.508;.1203,.9086,-.0634;-.4458,-.623,1.5309;1.8235,-.3831,.9638;-1.5205,1.2525,-.3097;2.9353,-.6579,.1686;2.0523,-2.0639,-2.4552;-3.8986,3.749,.7186;-4.0933,-.4773,1.2686;3.7898,-.8904,-.4202;4.3431,-1.505,.0851;-2.4942,1.3876,-.3861;-2.7597,2.1808,.2314;3.4797,-1.3797,-1.2878;-2.9486,.5268,-.029;-3.1518,3.2829,1.1137;-2.4387,3.9339,1.1362;3.0164,-2.0414,-2.5014;3.2141,-1.4712,-3.2544;-3.5619,-.7187,.4994;-2.8271,-1.2282,.8644;2.0175,.3234,1.5912; 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 647.4838124353 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 1.994e-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 0.014 sec Total time needed 0.020 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:.4462,-.3711,.4861;.3136,-1.3344,-.508;.1203,.9086,-.0634;-.4458,-.623,1.5309;1.8235,-.3831,.9638;-1.5205,1.2525,-.3097;2.9353,-.6579,.1686;2.0523,-2.0639,-2.4552;-3.8986,3.749,.7186;-4.0933,-.4773,1.2686;3.7898,-.8904,-.4202;4.3431,-1.505,.0851;-2.4942,1.3876,-.3861;-2.7597,2.1808,.2314;3.4797,-1.3797,-1.2878;-2.9486,.5268,-.029;-3.1518,3.2829,1.1137;-2.4387,3.9339,1.1362;3.0164,-2.0414,-2.5014;3.2141,-1.4712,-3.2544;-3.5619,-.7187,.4994;-2.8271,-1.2282,.8644;2.0175,.3234,1.5912; 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 1642 GEPOL Volume 1059.3130 GEPOL Surface-area 802.5198 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16178686 647.48381244 -1429.64559929 -2361.28782603 931.64222673 -0.14635290 -1559.39909201 777.23730515 2.00633588 45.999988960834 45.999988960834 91.999977921668 -49.263858535456 -4.186873916025 -53.450732451482 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 -681.9440 -681.5903 -681.5341 -532.0645 -532.0282 -531.2541 -531.2232 -531.1960 -530.6049 -192.1286 -35.6739 -34.4401 -34.2731 -32.4653 -32.4549 -31.1787 -31.1367 -30.9798 -30.3482 -17.9314 -17.6763 -17.6347 -17.6108 -17.2789 -16.7470 -16.7080 -16.6569 -16.0886 -15.2997 -15.1269 -14.0096 -13.7760 -13.1875 -13.0893 -12.9575 -12.8045 -12.6134 -12.5260 -12.1897 -12.0032 -11.5744 -11.3742 -11.1343 -11.0748 -10.9203 -10.4777 3.0534 3.2458 3.8258 4.2264 4.8020 5.4924 5.7022 5.8124 5.9807 7.6355 7.7103 7.8878 8.4056 9.3523 9.6311 9.8756 10.3463 12.2991 12.6729 13.5846 14.9342 20.6514 21.5989 22.2281 22.5437 22.6449 23.3120 23.4737 23.8404 24.1278 24.5656 25.2427 25.8739 26.0425 26.0768 26.3405 26.4907 27.4044 27.6040 28.1852 28.8497 29.6566 30.2913 30.5033 30.6758 31.1863 31.4306 31.5892 31.8232 31.9019 32.2732 32.6571 32.8491 33.1893 33.5150 33.8702 34.1759 34.5716 34.8681 35.5452 35.8528 36.2801 37.1822 37.5221 37.9955 38.4297 39.2798 41.1828 42.4468 44.9178 45.8107 46.1458 46.2122 46.3641 46.5272 46.6619 47.1504 47.3392 47.4031 47.6135 47.6386 47.6726 47.9150 48.2407 48.5478 48.6813 48.8577 48.9250 49.1666 49.3384 49.9365 50.1532 51.5118 51.8947 52.5138 52.8321 53.7910 56.2440 62.2025 64.6580 64.6713 64.9573 65.7463 66.0854 67.1802 68.4397 70.3541 71.7529 71.9567 72.0249 72.4668 73.4134 76.7344 77.3390 78.6186 80.3510 82.8014 87.1874 88.7239 88.9169 270.6172 687.5226 688.0084 691.3181 694.0040 697.2103 697.3667 889.8595 890.6460 898.5762 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 0.714675 -0.398513 -0.425256 -0.405617 -0.769680 0.524278 0.544610 0.489347 0.492476 0.490521 -0.858077 0.517163 -0.882870 0.519967 0.522447 0.519710 -0.853077 0.492351 -0.853333 0.493222 -0.856892 0.489006 0.493543 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 4.2853 9.3985 9.4253 9.4056 8.7697 0.4757 0.4554 0.5107 0.5075 0.5095 8.8581 0.4828 8.8829 0.4800 0.4776 0.4803 8.8531 0.5076 8.8533 0.5068 8.8569 0.5110 0.5065 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 0.7147 -0.3985 -0.4253 -0.4056 -0.7697 0.5243 0.5446 0.4893 0.4925 0.4905 -0.8581 0.5172 -0.8829 0.5200 0.5224 0.5197 -0.8531 0.4924 -0.8533 0.4932 -0.8569 0.4890 0.4935 3.6379 0.9999 0.9868 0.9916 1.8775 0.7493 0.7180 0.7510 0.7428 0.7450 1.7491 0.7223 1.7184 0.7539 0.7481 0.7534 1.7354 0.7430 1.7353 0.7421 1.7303 0.7534 0.7386 3.6379 0.9999 0.9868 0.9916 1.8775 0.7493 0.7180 0.7510 0.7428 0.7450 1.7491 0.7223 1.7184 0.7539 0.7481 0.7534 1.7354 0.7430 1.7353 0.7421 1.7303 0.7534 0.7386 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9535 0.8138 0.9381 0.8711 0.1317 0.2404 0.7277 0.6120 0.4708 0.7381 0.7430 0.7451 0.7201 0.5122 0.5194 0.5250 0.2332 0.2351 0.2290 0.7432 0.7425 0.7335 0 1 0 2 0 3 0 4 2 5 4 6 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.007346849 -782.100299955386 -2.27626 2.36563 0.08937 4.76940 -2.50696 2.26244 -2.98035 2.73066 -0.24969 2.27793 5.79003 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:.4505,-.3724,.493;.3171,-1.3338,-.5021;.1192,.9069,-.0544;-.436,-.6306,1.5402;1.8291,-.3799,.9663;-1.5159,1.2516,-.3011;2.9383,-.6553,.1689;2.0446,-2.0605,-2.4521;-3.9006,3.7496,.7133;-4.0985,-.4797,1.259;3.7908,-.8903,-.423;4.3439,-1.5073,.0794;-2.4889,1.3868,-.3854;-2.7587,2.184,.226;3.4781,-1.3762,-1.2909;-2.9464,.5286,-.0274;-3.1546,3.2844,1.1109;-2.443,3.9358,1.1349;3.0087,-2.0407,-2.5012;3.206,-1.4744,-3.2575;-3.5623,-.7177,.4925;-2.8335,-1.234,.859;2.0238,.3254,1.5947; 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 647.4451592511 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 1.995e-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:.4505,-.3724,.493;.3171,-1.3338,-.5021;.1192,.9069,-.0544;-.436,-.6306,1.5402;1.8291,-.3799,.9663;-1.5159,1.2516,-.3011;2.9383,-.6553,.1689;2.0446,-2.0605,-2.4521;-3.9006,3.7496,.7133;-4.0985,-.4797,1.259;3.7908,-.8903,-.423;4.3439,-1.5073,.0794;-2.4889,1.3868,-.3854;-2.7587,2.184,.226;3.4781,-1.3762,-1.2909;-2.9464,.5286,-.0274;-3.1546,3.2844,1.1109;-2.443,3.9358,1.1349;3.0087,-2.0407,-2.5012;3.206,-1.4744,-3.2575;-3.5623,-.7177,.4925;-2.8335,-1.234,.859;2.0238,.3254,1.5947; 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 1646 GEPOL Volume 1059.1516 GEPOL Surface-area 802.7204 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -782.16173635 647.44515925 -1429.60689560 -2361.22009066 931.61319506 -0.14632494 -1559.40422050 777.24248415 2.00632911 45.999987708449 45.999987708449 91.999975416898 -49.264669653515 -4.186966592874 -53.451636246389 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 -681.9510 -681.5904 -681.5274 -532.0600 -532.0215 -531.2507 -531.2225 -531.1921 -530.6050 -192.1277 -35.6788 -34.4463 -34.2735 -32.4613 -32.4507 -31.1827 -31.1321 -30.9829 -30.3501 -17.9363 -17.6728 -17.6340 -17.6127 -17.2814 -16.7447 -16.7107 -16.6608 -16.0906 -15.3040 -15.1300 -14.0096 -13.7764 -13.1837 -13.0880 -12.9614 -12.8042 -12.6103 -12.5226 -12.1931 -12.0041 -11.5745 -11.3719 -11.1332 -11.0724 -10.9222 -10.4775 3.0553 3.2471 3.8259 4.2267 4.8031 5.5016 5.7043 5.8119 5.9857 7.6369 7.7108 7.8877 8.4064 9.3546 9.6430 9.8733 10.3494 12.3009 12.6749 13.5876 14.9404 20.6465 21.5964 22.2308 22.5504 22.6451 23.3039 23.4761 23.8411 24.1235 24.5677 25.2378 25.8741 26.0445 26.0826 26.3421 26.4905 27.4048 27.6062 28.1910 28.8539 29.6511 30.2975 30.4991 30.6814 31.1908 31.4255 31.5887 31.8256 31.8967 32.2788 32.6605 32.8544 33.1822 33.5077 33.8683 34.1809 34.5795 34.8673 35.5279 35.8428 36.2842 37.1719 37.5433 37.9538 38.4448 39.2571 41.1971 42.4484 44.9284 45.8085 46.1524 46.2172 46.3638 46.5356 46.6770 47.1548 47.3317 47.3992 47.6114 47.6383 47.6704 47.9206 48.2475 48.5547 48.6915 48.8617 48.9339 49.1704 49.3433 49.9347 50.1506 51.5176 51.8961 52.5181 52.8117 53.8041 56.2598 62.2098 64.6665 64.6826 64.9768 65.7422 66.0917 67.1640 68.4325 70.3674 71.7964 71.9795 72.0253 72.5056 73.4453 76.7537 77.4173 78.5934 80.3510 82.8050 87.1973 88.7467 88.9042 270.6345 687.5294 688.0091 691.3112 694.0046 697.2081 697.3781 889.8638 890.6620 898.5807 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 0.714057 -0.398150 -0.425176 -0.405113 -0.769691 0.524245 0.544697 0.489268 0.492464 0.490546 -0.858157 0.517128 -0.883237 0.519941 0.522364 0.519795 -0.853021 0.492228 -0.853447 0.493187 -0.856763 0.489195 0.493637 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 4.2859 9.3981 9.4252 9.4051 8.7697 0.4758 0.4553 0.5107 0.5075 0.5095 8.8582 0.4829 8.8832 0.4801 0.4776 0.4802 8.8530 0.5078 8.8534 0.5068 8.8568 0.5108 0.5064 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 0.7141 -0.3981 -0.4252 -0.4051 -0.7697 0.5242 0.5447 0.4893 0.4925 0.4905 -0.8582 0.5171 -0.8832 0.5199 0.5224 0.5198 -0.8530 0.4922 -0.8534 0.4932 -0.8568 0.4892 0.4936 3.6386 1.0003 0.9869 0.9921 1.8773 0.7493 0.7178 0.7512 0.7428 0.7449 1.7490 0.7223 1.7178 0.7540 0.7483 0.7532 1.7356 0.7431 1.7351 0.7422 1.7303 0.7529 0.7385 3.6386 1.0003 0.9869 0.9921 1.8773 0.7493 0.7178 0.7512 0.7428 0.7449 1.7490 0.7223 1.7178 0.7540 0.7483 0.7532 1.7356 0.7431 1.7351 0.7422 1.7303 0.7529 0.7385 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.9537 0.8131 0.9396 0.8708 0.1324 0.2407 0.7276 0.6114 0.4703 0.7380 0.7431 0.7451 0.7201 0.5124 0.5195 0.5250 0.2332 0.2349 0.2288 0.7433 0.7426 0.7339 0 1 0 2 0 3 0 4 2 5 4 6 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.007342523 -782.100293966007 -2.32082 2.38696 0.06614 4.78685 -2.52471 2.26214 -3.04700 2.78138 -0.26562 2.27864 5.79184 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:.4606,-.3745,.5088;.327,-1.3325,-.4887;.1188,.9046,-.0338;-.4178,-.6433,1.5589;1.8422,-.3735,.9737;-1.5047,1.2452,-.2929;2.9438,-.6505,.17;2.0272,-2.0561,-2.4486;-3.907,3.7478,.6953;-4.1069,-.4798,1.2419;3.7905,-.8902,-.4308;4.3482,-1.5061,.0677;-2.4768,1.3873,-.3808;-2.7443,2.1807,.2368;3.4682,-1.3789,-1.2927;-2.9406,.5272,-.0353;-3.1632,3.2891,1.1051;-2.4552,3.9435,1.1304;2.9912,-2.0385,-2.504;3.1855,-1.4733,-3.2618;-3.5674,-.7151,.4773;-2.8467,-1.2428,.8435;2.0388,.33,1.6033; 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 647.2837799943 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 1.997e-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 0.009 sec Total time needed 0.015 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:.4606,-.3745,.5088;.327,-1.3325,-.4887;.1188,.9046,-.0338;-.4178,-.6433,1.5589;1.8422,-.3735,.9737;-1.5047,1.2452,-.2929;2.9438,-.6505,.17;2.0272,-2.0561,-2.4486;-3.907,3.7478,.6953;-4.1069,-.4798,1.2419;3.7905,-.8902,-.4308;4.3482,-1.5061,.0677;-2.4768,1.3873,-.3808;-2.7443,2.1807,.2368;3.4682,-1.3789,-1.2927;-2.9406,.5272,-.0353;-3.1632,3.2891,1.1051;-2.4552,3.9435,1.1304;2.9912,-2.0385,-2.504;3.1855,-1.4733,-3.2618;-3.5674,-.7151,.4773;-2.8467,-1.2428,.8435;2.0388,.33,1.6033; 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 1648 GEPOL Volume 1059.0883 GEPOL Surface-area 803.5204 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -782.16168872 647.28377999 -1429.44546871 -2360.89459537 931.44912666 -0.14610831 -1559.40613906 777.24445034 2.00632650 45.999988243275 45.999988243275 91.999976486550 -49.265098297842 -4.187042213681 -53.452140511523 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 -681.9585 -681.5929 -681.5286 -532.0573 -532.0158 -531.2458 -531.2149 -531.1915 -530.6073 -192.1303 -35.6880 -34.4559 -34.2790 -32.4550 -32.4423 -31.1804 -31.1260 -30.9819 -30.3541 -17.9424 -17.6690 -17.6328 -17.6157 -17.2850 -16.7420 -16.7050 -16.6649 -16.0951 -15.3116 -15.1363 -14.0070 -13.7711 -13.1775 -13.0846 -12.9697 -12.8071 -12.6111 -12.5204 -12.1990 -12.0080 -11.5777 -11.3706 -11.1299 -11.0679 -10.9187 -10.4814 3.0551 3.2485 3.8242 4.2254 4.8037 5.5117 5.7058 5.8108 5.9896 7.6316 7.7045 7.8828 8.4110 9.3649 9.6567 9.8818 10.3499 12.2905 12.6749 13.5828 14.9457 20.6436 21.5980 22.2265 22.5190 22.6419 23.2845 23.5016 23.8402 24.1177 24.5670 25.2272 25.8731 26.0415 26.0935 26.3466 26.4864 27.4025 27.5956 28.1934 28.8568 29.6457 30.3041 30.4914 30.6974 31.1825 31.4194 31.5807 31.8212 31.9127 32.2853 32.6624 32.8561 33.1700 33.5082 33.8622 34.1907 34.5634 34.8956 35.5224 35.8425 36.2936 37.1322 37.5518 37.8718 38.4629 39.2181 41.2173 42.4743 44.9264 45.8025 46.1675 46.2245 46.3710 46.5464 46.6934 47.1592 47.3356 47.4029 47.6174 47.6428 47.6790 47.9290 48.2381 48.5542 48.6742 48.8661 48.9467 49.1672 49.3361 49.9413 50.1792 51.5131 51.8982 52.5181 52.7837 53.8176 56.2810 62.2108 64.6690 64.6866 64.9688 65.7267 66.0823 67.1359 68.4423 70.3814 71.8683 71.9959 72.0377 72.5539 73.4982 76.7536 77.5040 78.5731 80.3560 82.8010 87.1870 88.7725 88.8902 270.6480 687.5272 688.0026 691.2796 694.0116 697.2168 697.3816 889.8727 890.6792 898.5764 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 0.713589 -0.397666 -0.425295 -0.404112 -0.769827 0.524327 0.544830 0.489084 0.492290 0.490642 -0.858350 0.517024 -0.883900 0.519784 0.522257 0.520030 -0.853012 0.492022 -0.853731 0.493086 -0.856507 0.489535 0.493901 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 4.2864 9.3977 9.4253 9.4041 8.7698 0.4757 0.4552 0.5109 0.5077 0.5094 8.8584 0.4830 8.8839 0.4802 0.4777 0.4800 8.8530 0.5080 8.8537 0.5069 8.8565 0.5105 0.5061 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 0.7136 -0.3977 -0.4253 -0.4041 -0.7698 0.5243 0.5448 0.4891 0.4923 0.4906 -0.8584 0.5170 -0.8839 0.5198 0.5223 0.5200 -0.8530 0.4920 -0.8537 0.4931 -0.8565 0.4895 0.4939 3.6390 1.0008 0.9867 0.9931 1.8771 0.7494 0.7175 0.7514 0.7430 0.7448 1.7487 0.7224 1.7173 0.7540 0.7484 0.7529 1.7352 0.7432 1.7345 0.7423 1.7305 0.7519 0.7383 3.6390 1.0008 0.9867 0.9931 1.8771 0.7494 0.7175 0.7514 0.7430 0.7448 1.7487 0.7224 1.7173 0.7540 0.7484 0.7529 1.7352 0.7432 1.7345 0.7423 1.7305 0.7519 0.7383 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.9538 0.8112 0.9428 0.8699 0.1340 0.2415 0.7273 0.6099 0.4692 0.7380 0.7433 0.7449 0.7202 0.5132 0.5202 0.5250 0.2325 0.2343 0.2285 0.7435 0.7427 0.7347 0 1 0 2 0 3 0 4 2 5 4 6 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.007334879 -782.100327525144 -2.40865 2.44595 0.03730 4.80189 -2.56133 2.24056 -3.19356 2.89414 -0.29943 2.26079 5.74647 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:.4705,-.3767,.5241;.3375,-1.3309,-.4769;.1199,.9036,-.0118;-.4022,-.654,1.5758;1.8553,-.369,.9807;-1.4922,1.2446,-.2744;2.9473,-.6493,.1699;2.0092,-2.0517,-2.4424;-3.9121,3.7453,.6819;-4.1154,-.4814,1.224;3.7907,-.8889,-.4374;4.3521,-1.5054,.0563;-2.464,1.3864,-.3769;-2.7423,2.1808,.2334;3.4625,-1.3767,-1.2971;-2.9332,.526,-.0385;-3.1687,3.2915,1.0977;-2.4636,3.9498,1.1247;2.9727,-2.037,-2.5053;3.1628,-1.4736,-3.2654;-3.5719,-.7148,.4615;-2.858,-1.2516,.8284;2.0543,.3332,1.6111; 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 647.1701711251 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 1.993e-02 Time for diagonalization 0.007 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.029 sec Total time needed 0.037 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:.4705,-.3767,.5241;.3375,-1.3309,-.4769;.1199,.9036,-.0118;-.4022,-.654,1.5758;1.8553,-.369,.9807;-1.4922,1.2446,-.2744;2.9473,-.6493,.1699;2.0092,-2.0517,-2.4424;-3.9121,3.7453,.6819;-4.1154,-.4814,1.224;3.7907,-.8889,-.4374;4.3521,-1.5054,.0563;-2.464,1.3864,-.3769;-2.7423,2.1808,.2334;3.4625,-1.3767,-1.2971;-2.9332,.526,-.0385;-3.1687,3.2915,1.0977;-2.4636,3.9498,1.1247;2.9727,-2.037,-2.5053;3.1628,-1.4736,-3.2654;-3.5719,-.7148,.4615;-2.858,-1.2516,.8284;2.0543,.3332,1.6111; 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 1059.1787 GEPOL Surface-area 804.1354 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16168796 647.17017113 -1429.33185908 -2360.67247275 931.34061367 -0.14598750 -1559.40442875 777.24274079 2.00632871 45.999989357726 45.999989357726 91.999978715452 -49.264956192574 -4.187069221863 -53.452025414438 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 -681.9686 -681.5999 -681.5325 -532.0549 -532.0049 -531.2402 -531.2123 -531.1964 -530.6148 -192.1397 -35.6966 -34.4660 -34.2858 -32.4490 -32.4294 -31.1757 -31.1219 -30.9772 -30.3590 -17.9512 -17.6687 -17.6302 -17.6117 -17.2883 -16.7393 -16.6969 -16.6658 -16.1007 -15.3170 -15.1419 -14.0067 -13.7680 -13.1739 -13.0829 -12.9762 -12.8093 -12.6096 -12.5126 -12.2045 -12.0147 -11.5837 -11.3730 -11.1263 -11.0637 -10.9178 -10.4889 3.0535 3.2493 3.8189 4.2240 4.8019 5.5199 5.7061 5.8102 5.9880 7.6302 7.6912 7.8799 8.4140 9.3579 9.6603 9.8951 10.3700 12.2684 12.6605 13.5871 14.9359 20.6405 21.5927 22.2269 22.5166 22.6415 23.2619 23.5176 23.8407 24.1036 24.5737 25.2173 25.8727 26.0310 26.1011 26.3439 26.4802 27.4003 27.5951 28.1918 28.8505 29.6345 30.3043 30.4821 30.6992 31.1824 31.4107 31.5763 31.8215 31.9190 32.2936 32.6632 32.8675 33.1584 33.4854 33.8688 34.1898 34.5649 34.9071 35.4934 35.8491 36.2925 37.0740 37.5956 37.8137 38.4986 39.1740 41.2301 42.4847 44.9193 45.7922 46.1762 46.2410 46.3742 46.5456 46.6917 47.1657 47.3389 47.4040 47.6177 47.6446 47.6858 47.9381 48.2404 48.5450 48.6743 48.8694 48.9574 49.1658 49.3402 49.9464 50.1917 51.5088 51.8953 52.5185 52.7551 53.8426 56.2831 62.1961 64.6708 64.6863 64.9649 65.6954 66.0486 67.1197 68.4396 70.3862 71.8850 72.0147 72.0650 72.6036 73.5316 76.7301 77.6261 78.5763 80.3801 82.7814 87.1568 88.7741 88.8825 270.6419 687.5289 688.0045 691.2675 694.0006 697.2314 697.4000 889.8719 890.6834 898.5599 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 0.714126 -0.397511 -0.425543 -0.403221 -0.770208 0.524399 0.545154 0.488813 0.492128 0.490751 -0.858542 0.516964 -0.884749 0.519701 0.522032 0.520166 -0.853176 0.491914 -0.853922 0.492935 -0.856279 0.489842 0.494226 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 4.2859 9.3975 9.4255 9.4032 8.7702 0.4756 0.4548 0.5112 0.5079 0.5092 8.8585 0.4830 8.8847 0.4803 0.4780 0.4798 8.8532 0.5081 8.8539 0.5071 8.8563 0.5102 0.5058 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 0.7141 -0.3975 -0.4255 -0.4032 -0.7702 0.5244 0.5452 0.4888 0.4921 0.4908 -0.8585 0.5170 -0.8847 0.5197 0.5220 0.5202 -0.8532 0.4919 -0.8539 0.4929 -0.8563 0.4898 0.4942 3.6380 1.0009 0.9862 0.9942 1.8766 0.7493 0.7169 0.7519 0.7431 0.7447 1.7485 0.7225 1.7161 0.7543 0.7488 0.7527 1.7349 0.7433 1.7341 0.7424 1.7308 0.7511 0.7381 3.6380 1.0009 0.9862 0.9942 1.8766 0.7493 0.7169 0.7519 0.7431 0.7447 1.7485 0.7225 1.7161 0.7543 0.7488 0.7527 1.7349 0.7433 1.7341 0.7424 1.7308 0.7511 0.7381 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.9534 0.8090 0.9455 0.8691 0.1356 0.2420 0.7270 0.6082 0.4680 0.7379 0.7434 0.7448 0.7203 0.5140 0.5209 0.5248 0.2320 0.2338 0.2285 0.7436 0.7428 0.7353 0 1 0 2 0 3 0 4 2 5 4 6 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.007329139 -782.100367781560 -2.50169 2.50251 0.00082 4.81885 -2.58783 2.23103 -3.33274 3.00608 -0.32666 2.25481 5.73128 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:.4837,-.3791,.5422;.3511,-1.3266,-.4656;.1223,.9052,.0192;-.3818,-.6687,1.5955;1.8724,-.3659,.988;-1.475,1.2419,-.2467;2.9557,-.6453,.1724;1.9825,-2.0455,-2.4288;-3.9185,3.7404,.6596;-4.1266,-.4871,1.1967;3.7924,-.8861,-.4462;4.3587,-1.5046,.0396;-2.4457,1.3849,-.368;-2.7367,2.1817,.23;3.454,-1.3713,-1.3029;-2.9238,.5274,-.0343;-3.1755,3.2962,1.0862;-2.4759,3.9611,1.1157;2.9449,-2.0357,-2.5048;3.1267,-1.4742,-3.2682;-3.5761,-.7168,.4376;-2.8722,-1.2656,.8061;2.0745,.3341,1.6201; 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 647.1019361307 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 1.992e-02 Time for diagonalization 0.009 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 0.020 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:.4837,-.3791,.5422;.3511,-1.3266,-.4656;.1223,.9052,.0192;-.3818,-.6687,1.5955;1.8724,-.3659,.988;-1.475,1.2419,-.2467;2.9557,-.6453,.1724;1.9825,-2.0455,-2.4288;-3.9185,3.7404,.6596;-4.1266,-.4871,1.1967;3.7924,-.8861,-.4462;4.3587,-1.5046,.0396;-2.4457,1.3849,-.368;-2.7367,2.1817,.23;3.454,-1.3713,-1.3029;-2.9238,.5274,-.0343;-3.1755,3.2962,1.0862;-2.4759,3.9611,1.1157;2.9449,-2.0357,-2.5048;3.1267,-1.4742,-3.2682;-3.5761,-.7168,.4376;-2.8722,-1.2656,.8061;2.0745,.3341,1.6201; 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 1649 GEPOL Volume 1058.9197 GEPOL Surface-area 804.7963 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16170625 647.10193613 -1429.26364238 -2360.53269634 931.26905396 -0.14589596 -1559.40284071 777.24113446 2.00633082 45.999993646725 45.999993646725 91.999987293450 -49.264808099558 -4.187114736283 -53.451922835841 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 -681.9878 -681.6124 -681.5403 -532.0517 -531.9872 -531.2341 -531.2052 -531.2012 -530.6286 -192.1591 -35.7079 -34.4822 -34.2955 -32.4416 -32.4177 -31.1692 -31.1176 -30.9707 -30.3702 -17.9705 -17.6715 -17.6248 -17.6044 -17.2933 -16.7339 -16.6874 -16.6642 -16.1102 -15.3237 -15.1493 -14.0076 -13.7631 -13.1713 -13.0815 -12.9845 -12.8148 -12.6091 -12.5035 -12.2136 -12.0264 -11.5949 -11.3794 -11.1227 -11.0596 -10.9154 -10.5025 3.0537 3.2521 3.8138 4.2232 4.7983 5.5300 5.7100 5.8121 5.9872 7.6259 7.6758 7.8799 8.4152 9.3431 9.6778 9.9191 10.3720 12.2323 12.6449 13.5784 14.9122 20.6383 21.5846 22.2318 22.5272 22.6349 23.2380 23.5420 23.8429 24.0874 24.5771 25.2031 25.8721 26.0181 26.1163 26.3400 26.4774 27.4014 27.5967 28.1885 28.8399 29.6230 30.3179 30.4644 30.7096 31.1842 31.3920 31.5707 31.8164 31.9320 32.3010 32.6703 32.8916 33.1447 33.4603 33.8746 34.1886 34.5631 34.9140 35.4654 35.8504 36.2780 36.9822 37.6655 37.7661 38.5567 39.1320 41.2372 42.5135 44.9047 45.7646 46.1733 46.2575 46.3753 46.5501 46.6759 47.1744 47.3454 47.3970 47.6187 47.6479 47.6954 47.9536 48.2413 48.5269 48.6873 48.8649 48.9661 49.1629 49.3430 49.9484 50.2019 51.4930 51.8974 52.5251 52.7178 53.8835 56.2738 62.1642 64.6706 64.6907 64.9709 65.6483 66.0012 67.1023 68.4283 70.3738 71.8969 72.0299 72.0886 72.7137 73.5607 76.6779 77.8312 78.5808 80.4373 82.7500 87.1078 88.7523 88.8646 270.6223 687.5392 688.0047 691.2683 693.9913 697.2374 697.4470 889.8585 890.6740 898.5267 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 0.715515 -0.397555 -0.426158 -0.402182 -0.770317 0.524691 0.545373 0.488324 0.491877 0.490826 -0.858680 0.516904 -0.885720 0.519544 0.521695 0.520103 -0.853425 0.491741 -0.854168 0.492706 -0.855953 0.490213 0.494647 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 4.2845 9.3976 9.4262 9.4022 8.7703 0.4753 0.4546 0.5117 0.5081 0.5092 8.8587 0.4831 8.8857 0.4805 0.4783 0.4799 8.8534 0.5083 8.8542 0.5073 8.8560 0.5098 0.5054 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 0.7155 -0.3976 -0.4262 -0.4022 -0.7703 0.5247 0.5454 0.4883 0.4919 0.4908 -0.8587 0.5169 -0.8857 0.5195 0.5217 0.5201 -0.8534 0.4917 -0.8542 0.4927 -0.8560 0.4902 0.4946 3.6357 1.0009 0.9853 0.9955 1.8763 0.7490 0.7163 0.7527 0.7433 0.7446 1.7483 0.7225 1.7144 0.7548 0.7494 0.7526 1.7345 0.7435 1.7337 0.7426 1.7312 0.7501 0.7378 3.6357 1.0009 0.9853 0.9955 1.8763 0.7490 0.7163 0.7527 0.7433 0.7446 1.7483 0.7225 1.7144 0.7548 0.7494 0.7526 1.7345 0.7435 1.7337 0.7426 1.7312 0.7501 0.7378 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.9523 0.8056 0.9487 0.8683 0.1378 0.2429 0.7266 0.6057 0.4666 0.7378 0.7436 0.7447 0.7203 0.5152 0.5221 0.5247 0.2314 0.2331 0.2285 0.7438 0.7431 0.7361 0 1 0 2 0 3 0 4 2 5 4 6 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.007324551 -782.100401996962 -2.62765 2.57930 -0.04834 4.83461 -2.61425 2.22036 -3.49726 3.14545 -0.35181 2.24858 5.71543 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:.4802,-.3783,.5355;.3457,-1.3268,-.4712;.1237,.9058,.0101;-.3876,-.6635,1.5883;1.8674,-.3698,.9847;-1.4781,1.2438,-.2496;2.9532,-.6483,.1707;1.9886,-2.047,-2.4254;-3.9168,3.7411,.6637;-4.1231,-.4867,1.2042;3.7934,-.8852,-.4435;4.3582,-1.5038,.0436;-2.4485,1.3853,-.368;-2.7387,2.1813,.2316;3.4593,-1.3693,-1.3023;-2.9244,.5266,-.0351;-3.1739,3.2958,1.089;-2.4735,3.9593,1.1172;2.9509,-2.0362,-2.5024;3.131,-1.4744,-3.2661;-3.5753,-.7163,.4434;-2.8699,-1.2642,.8096;2.0693,.3312,1.6157; 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 647.2265355104 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 1.988e-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;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:.4802,-.3783,.5355;.3457,-1.3268,-.4712;.1237,.9058,.0101;-.3876,-.6635,1.5883;1.8674,-.3698,.9847;-1.4781,1.2438,-.2496;2.9532,-.6483,.1707;1.9886,-2.047,-2.4254;-3.9168,3.7411,.6637;-4.1231,-.4867,1.2042;3.7934,-.8852,-.4435;4.3582,-1.5038,.0436;-2.4485,1.3853,-.368;-2.7387,2.1813,.2316;3.4593,-1.3693,-1.3023;-2.9244,.5266,-.0351;-3.1739,3.2958,1.089;-2.4735,3.9593,1.1172;2.9509,-2.0362,-2.5024;3.131,-1.4744,-3.2661;-3.5753,-.7163,.4434;-2.8699,-1.2642,.8096;2.0693,.3312,1.6157; 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 1058.9067 GEPOL Surface-area 804.4346 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16173756 647.22653551 -1429.38827307 -2360.77285799 931.38458492 -0.14592296 -1559.40876654 777.24702898 2.00632323 45.999993193904 45.999993193904 91.999986387809 -49.265536331354 -4.187166312523 -53.452702643877 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 -681.9862 -681.6107 -681.5348 -532.0512 -531.9939 -531.2351 -531.2036 -531.1950 -530.6295 -192.1526 -35.7061 -34.4791 -34.2924 -32.4481 -32.4265 -31.1722 -31.1194 -30.9745 -30.3717 -17.9697 -17.6750 -17.6298 -17.6111 -17.2940 -16.7337 -16.6922 -16.6656 -16.1100 -15.3219 -15.1480 -14.0088 -13.7655 -13.1741 -13.0827 -12.9836 -12.8134 -12.6107 -12.5071 -12.2114 -12.0244 -11.5923 -11.3805 -11.1234 -11.0606 -10.9154 -10.5011 3.0553 3.2526 3.8175 4.2251 4.7993 5.5308 5.7106 5.8131 5.9908 7.6343 7.6794 7.8852 8.4178 9.3429 9.6764 9.9178 10.3792 12.2452 12.6505 13.5849 14.9201 20.6387 21.5738 22.2305 22.5274 22.6396 23.2478 23.5398 23.8468 24.0901 24.5789 25.2063 25.8717 26.0256 26.1152 26.3444 26.4808 27.3958 27.6054 28.1878 28.8421 29.6253 30.3135 30.4625 30.7074 31.1845 31.3975 31.5756 31.8233 31.9339 32.2971 32.6687 32.8919 33.1450 33.4618 33.8750 34.1856 34.5694 34.9094 35.4753 35.8566 36.2844 37.0058 37.6910 37.7868 38.5507 39.1335 41.2270 42.5028 44.9105 45.7733 46.1716 46.2507 46.3724 46.5427 46.6779 47.1734 47.3429 47.3996 47.6171 47.6470 47.6920 47.9517 48.2434 48.5409 48.6831 48.8678 48.9613 49.1630 49.3472 49.9434 50.2032 51.5035 51.8988 52.5258 52.7301 53.8811 56.2804 62.1826 64.6761 64.6925 64.9764 65.6593 66.0145 67.1245 68.4308 70.3824 71.9086 72.0329 72.0957 72.6950 73.5463 76.6957 77.7973 78.5963 80.4489 82.7635 87.1260 88.7559 88.8751 270.6346 687.5436 688.0152 691.2714 693.9904 697.2424 697.4369 889.8644 890.6766 898.5386 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 0.715091 -0.397694 -0.425985 -0.402394 -0.770179 0.524751 0.545356 0.488325 0.491881 0.490770 -0.858466 0.516927 -0.885588 0.519670 0.521649 0.520204 -0.853327 0.491701 -0.854126 0.492722 -0.855964 0.490041 0.494635 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 4.2849 9.3977 9.4260 9.4024 8.7702 0.4752 0.4546 0.5117 0.5081 0.5092 8.8585 0.4831 8.8856 0.4803 0.4784 0.4798 8.8533 0.5083 8.8541 0.5073 8.8560 0.5100 0.5054 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 0.7151 -0.3977 -0.4260 -0.4024 -0.7702 0.5248 0.5454 0.4883 0.4919 0.4908 -0.8585 0.5169 -0.8856 0.5197 0.5216 0.5202 -0.8533 0.4917 -0.8541 0.4927 -0.8560 0.4900 0.4946 3.6364 1.0007 0.9856 0.9952 1.8765 0.7490 0.7163 0.7527 0.7433 0.7447 1.7486 0.7225 1.7146 0.7547 0.7494 0.7526 1.7346 0.7436 1.7338 0.7426 1.7311 0.7504 0.7378 3.6364 1.0007 0.9856 0.9952 1.8765 0.7490 0.7163 0.7527 0.7433 0.7447 1.7486 0.7225 1.7146 0.7547 0.7494 0.7526 1.7346 0.7436 1.7338 0.7426 1.7311 0.7504 0.7378 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.9521 0.8064 0.9480 0.8688 0.1374 0.2426 0.7266 0.6060 0.4669 0.7378 0.7436 0.7448 0.7203 0.5152 0.5218 0.5247 0.2315 0.2333 0.2284 0.7438 0.7431 0.7360 0 1 0 2 0 3 0 4 2 5 4 6 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.007328847 -782.100401262502 -2.59569 2.55923 -0.03646 4.82254 -2.60283 2.21970 -3.43929 3.09695 -0.34234 2.24624 5.70950 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:.4829,-.3791,.5357;.3465,-1.3241,-.4743;.1264,.9065,.0141;-.3835,-.6677,1.5886;1.8702,-.3722,.9836;-1.4733,1.2447,-.2405;2.9565,-.6476,.1701;1.9833,-2.0454,-2.4149;-3.9185,3.7404,.6567;-4.1259,-.4889,1.2002;3.796,-.8832,-.446;4.3631,-1.5003,.0402;-2.443,1.3855,-.3639;-2.737,2.1818,.2332;3.4585,-1.3703,-1.3013;-2.9207,.5264,-.0356;-3.1767,3.2986,1.0873;-2.4781,3.9635,1.116;2.945,-2.0364,-2.5001;3.1193,-1.4741,-3.2648;-3.5766,-.7155,.4398;-2.8757,-1.2704,.8044;2.0724,.3281,1.6152; 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 647.2698240433 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 1.988e-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 0.009 sec Total time needed 0.015 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:.4829,-.3791,.5357;.3465,-1.3241,-.4743;.1264,.9065,.0141;-.3835,-.6677,1.5886;1.8702,-.3722,.9836;-1.4733,1.2447,-.2405;2.9565,-.6476,.1701;1.9833,-2.0454,-2.4149;-3.9185,3.7404,.6567;-4.1259,-.4889,1.2002;3.796,-.8832,-.446;4.3631,-1.5003,.0402;-2.443,1.3855,-.3639;-2.737,2.1818,.2332;3.4585,-1.3703,-1.3013;-2.9207,.5264,-.0356;-3.1767,3.2986,1.0873;-2.4781,3.9635,1.116;2.945,-2.0364,-2.5001;3.1193,-1.4741,-3.2648;-3.5766,-.7155,.4398;-2.8757,-1.2704,.8044;2.0724,.3281,1.6152; 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 1646 GEPOL Volume 1058.6848 GEPOL Surface-area 804.4358 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16177179 647.26982404 -1429.43159583 -2360.85246610 931.42087027 -0.14588590 -1559.41117042 777.24939864 2.00632020 45.999994327847 45.999994327847 91.999988655694 -49.265790970959 -4.187203113071 -53.452994084030 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 -681.9911 -681.6139 -681.5334 -532.0508 -531.9931 -531.2334 -531.2011 -531.1920 -530.6321 -192.1534 -35.7091 -34.4826 -34.2931 -32.4510 -32.4272 -31.1706 -31.1184 -30.9739 -30.3760 -17.9743 -17.6752 -17.6332 -17.6141 -17.2943 -16.7313 -16.6925 -16.6632 -16.1122 -15.3232 -15.1500 -14.0091 -13.7650 -13.1741 -13.0822 -12.9864 -12.8144 -12.6145 -12.5074 -12.2136 -12.0266 -11.5939 -11.3820 -11.1213 -11.0596 -10.9144 -10.5027 3.0565 3.2539 3.8180 4.2264 4.7987 5.5357 5.7120 5.8146 5.9934 7.6389 7.6766 7.8896 8.4182 9.3415 9.6779 9.9183 10.3772 12.2460 12.6523 13.5838 14.9181 20.6405 21.5584 22.2327 22.5355 22.6373 23.2470 23.5493 23.8538 24.0912 24.5827 25.2026 25.8706 26.0301 26.1196 26.3458 26.4799 27.3853 27.6063 28.1889 28.8419 29.6248 30.3199 30.4499 30.7141 31.1840 31.3978 31.5757 31.8270 31.9383 32.2972 32.6724 32.8925 33.1383 33.4497 33.8773 34.1885 34.5762 34.9102 35.4749 35.8560 36.2869 36.9853 37.7017 37.8299 38.5631 39.1262 41.2194 42.5069 44.9125 45.7724 46.1690 46.2529 46.3723 46.5410 46.6756 47.1738 47.3430 47.4035 47.6203 47.6495 47.6926 47.9552 48.2450 48.5522 48.6811 48.8677 48.9562 49.1581 49.3507 49.9327 50.2113 51.5065 51.9009 52.5269 52.7234 53.8948 56.2876 62.1874 64.6750 64.6943 64.9782 65.6498 66.0150 67.1379 68.4400 70.3844 71.9204 72.0346 72.1092 72.7189 73.5455 76.6875 77.8352 78.5909 80.4670 82.7674 87.1298 88.7560 88.8713 270.6439 687.5464 688.0212 691.2585 693.9984 697.2472 697.4366 889.8681 890.6749 898.5361 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 0.715002 -0.397733 -0.425941 -0.402284 -0.769933 0.524891 0.545232 0.488145 0.491836 0.490718 -0.858235 0.516912 -0.885752 0.519657 0.521522 0.520395 -0.853328 0.491631 -0.854220 0.492694 -0.855986 0.490077 0.494701 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 4.2850 9.3977 9.4259 9.4023 8.7699 0.4751 0.4548 0.5119 0.5082 0.5093 8.8582 0.4831 8.8858 0.4803 0.4785 0.4796 8.8533 0.5084 8.8542 0.5073 8.8560 0.5099 0.5053 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 0.7150 -0.3977 -0.4259 -0.4023 -0.7699 0.5249 0.5452 0.4881 0.4918 0.4907 -0.8582 0.5169 -0.8858 0.5197 0.5215 0.5204 -0.8533 0.4916 -0.8542 0.4927 -0.8560 0.4901 0.4947 3.6364 1.0007 0.9856 0.9953 1.8768 0.7488 0.7164 0.7531 0.7433 0.7447 1.7489 0.7225 1.7143 0.7548 0.7496 0.7525 1.7346 0.7436 1.7336 0.7427 1.7310 0.7502 0.7377 3.6364 1.0007 0.9856 0.9953 1.8768 0.7488 0.7164 0.7531 0.7433 0.7447 1.7489 0.7225 1.7143 0.7548 0.7496 0.7525 1.7346 0.7436 1.7336 0.7427 1.7310 0.7502 0.7377 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.9517 0.8061 0.9485 0.8691 0.1377 0.2427 0.7266 0.6056 0.4670 0.7376 0.7436 0.7448 0.7203 0.5155 0.5220 0.5249 0.2314 0.2332 0.2281 0.7439 0.7431 0.7363 0 1 0 2 0 3 0 4 2 5 4 6 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.007329765 -782.100410373921 -2.62409 2.57515 -0.04894 4.82105 -2.60782 2.21323 -3.43867 3.10223 -0.33644 2.23920 5.69158 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:.4829,-.3791,.5357;.3465,-1.3241,-.4743;.1264,.9065,.0141;-.3835,-.6677,1.5886;1.8702,-.3722,.9836;-1.4733,1.2447,-.2405;2.9565,-.6476,.1701;1.9833,-2.0454,-2.4149;-3.9185,3.7404,.6567;-4.1259,-.4889,1.2002;3.796,-.8832,-.446;4.3631,-1.5003,.0402;-2.443,1.3855,-.3639;-2.737,2.1818,.2332;3.4585,-1.3703,-1.3013;-2.9207,.5264,-.0356;-3.1767,3.2986,1.0873;-2.4781,3.9635,1.116;2.945,-2.0364,-2.5001;3.1193,-1.4741,-3.2648;-3.5766,-.7155,.4398;-2.8757,-1.2704,.8044;2.0724,.3281,1.6152; 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 647.2698240433 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 1.988e-02 Time for diagonalization 0.012 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 0.029 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:.4829,-.3791,.5357;.3465,-1.3241,-.4743;.1264,.9065,.0141;-.3835,-.6677,1.5886;1.8702,-.3722,.9836;-1.4733,1.2447,-.2405;2.9565,-.6476,.1701;1.9833,-2.0454,-2.4149;-3.9185,3.7404,.6567;-4.1259,-.4889,1.2002;3.796,-.8832,-.446;4.3631,-1.5003,.0402;-2.443,1.3855,-.3639;-2.737,2.1818,.2332;3.4585,-1.3703,-1.3013;-2.9207,.5264,-.0356;-3.1767,3.2986,1.0873;-2.4781,3.9635,1.116;2.945,-2.0364,-2.5001;3.1193,-1.4741,-3.2648;-3.5766,-.7155,.4398;-2.8757,-1.2704,.8044;2.0724,.3281,1.6152; 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 1646 GEPOL Volume 1058.6848 GEPOL Surface-area 804.4358 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -782.16176164 647.26982404 -1429.43158569 -2360.85196667 931.42038098 -0.14588192 -1559.41058899 777.24882735 2.00632093 45.999994307530 45.999994307530 91.999988615060 -49.265838138840 -4.187202632285 -53.453040771125 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 -681.9896 -681.6118 -681.5365 -532.0520 -531.9877 -531.2352 -531.2002 -531.1925 -530.6306 -192.1542 -35.7093 -34.4824 -34.2938 -32.4511 -32.4256 -31.1702 -31.1188 -30.9734 -30.3759 -17.9739 -17.6747 -17.6328 -17.6135 -17.2940 -16.7316 -16.6920 -16.6632 -16.1123 -15.3235 -15.1501 -14.0089 -13.7648 -13.1742 -13.0822 -12.9864 -12.8146 -12.6146 -12.5063 -12.2139 -12.0262 -11.5942 -11.3821 -11.1210 -11.0600 -10.9142 -10.5026 3.0566 3.2540 3.8182 4.2263 4.7988 5.5359 5.7120 5.8144 5.9937 7.6387 7.6767 7.8896 8.4186 9.3414 9.6784 9.9188 10.3771 12.2456 12.6521 13.5834 14.9177 20.6408 21.5584 22.2330 22.5359 22.6372 23.2478 23.5497 23.8541 24.0913 24.5831 25.2026 25.8703 26.0300 26.1200 26.3460 26.4800 27.3855 27.6061 28.1889 28.8423 29.6249 30.3199 30.4497 30.7140 31.1842 31.3977 31.5757 31.8270 31.9386 32.2973 32.6723 32.8926 33.1381 33.4498 33.8773 34.1881 34.5764 34.9103 35.4753 35.8559 36.2870 36.9852 37.7018 37.8300 38.5631 39.1260 41.2193 42.5073 44.9123 45.7726 46.1692 46.2538 46.3727 46.5409 46.6755 47.1737 47.3435 47.4034 47.6203 47.6494 47.6931 47.9550 48.2453 48.5521 48.6812 48.8677 48.9561 49.1581 49.3514 49.9327 50.2118 51.5065 51.9009 52.5269 52.7232 53.8951 56.2875 62.1872 64.6749 64.6944 64.9785 65.6495 66.0147 67.1374 68.4398 70.3840 71.9209 72.0345 72.1092 72.7196 73.5455 76.6875 77.8360 78.5919 80.4669 82.7673 87.1294 88.7557 88.8707 270.6432 687.5474 688.0202 691.2587 693.9988 697.2468 697.4403 889.8690 890.6742 898.5359 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 0.714978 -0.397711 -0.425930 -0.402302 -0.769896 0.524888 0.545227 0.488148 0.491820 0.490720 -0.858247 0.516921 -0.885683 0.519639 0.521533 0.520377 -0.853322 0.491628 -0.854242 0.492689 -0.856011 0.490078 0.494698 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 4.2850 9.3977 9.4259 9.4023 8.7699 0.4751 0.4548 0.5119 0.5082 0.5093 8.8582 0.4831 8.8857 0.4804 0.4785 0.4796 8.8533 0.5084 8.8542 0.5073 8.8560 0.5099 0.5053 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 0.7150 -0.3977 -0.4259 -0.4023 -0.7699 0.5249 0.5452 0.4881 0.4918 0.4907 -0.8582 0.5169 -0.8857 0.5196 0.5215 0.5204 -0.8533 0.4916 -0.8542 0.4927 -0.8560 0.4901 0.4947 3.6364 1.0008 0.9856 0.9953 1.8769 0.7488 0.7164 0.7531 0.7433 0.7447 1.7489 0.7225 1.7144 0.7548 0.7496 0.7525 1.7346 0.7436 1.7336 0.7427 1.7309 0.7502 0.7377 3.6364 1.0008 0.9856 0.9953 1.8769 0.7488 0.7164 0.7531 0.7433 0.7447 1.7489 0.7225 1.7144 0.7548 0.7496 0.7525 1.7346 0.7436 1.7336 0.7427 1.7309 0.7502 0.7377 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9517 0.8061 0.9485 0.8692 0.1378 0.2427 0.7266 0.6055 0.4670 0.7376 0.7437 0.7448 0.7203 0.5155 0.5220 0.5249 0.2314 0.2331 0.2281 0.7439 0.7431 0.7363 0 1 0 2 0 3 0 4 2 5 4 6 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.007329765 -782.100400228893 -2.62409 2.57519 -0.04890 4.82105 -2.60779 2.21326 -3.43867 3.10234 -0.33633 2.23920 5.69160