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:.5036,-.0749,.5306;-.1364,.9238,-.2517;-.2578,-.2654,1.6927;.5475,-1.2678,-.1838;1.8584,.3436,.8494;-1.7935,.875,-.7884;3.0704,-.1136,.2966;3.3701,-2.4316,-2.2637;-4.4852,3.1457,-.158;-3.4965,-1.4501,.9476;3.9708,-.4761,-.1248;4.5716,-.711,.599;-2.7731,.8242,-.8457;-3.1396,1.7984,-.7283;3.7283,-1.3522,-.6325;-3.052,.2542,-.0195;-3.603,3.1581,-.5475;-3.7139,3.5899,-1.402;3.2571,-2.5623,-1.3145;2.3008,-2.5488,-1.171;-3.2773,-.5434,1.1954;-2.3962,-.597,1.5933;1.9278,1.2651,1.1241; 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 647.9668516520 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.052e-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 0.156 sec Total time needed 0.163 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:.5036,-.0749,.5306;-.1364,.9238,-.2517;-.2578,-.2654,1.6927;.5475,-1.2678,-.1838;1.8584,.3436,.8494;-1.7935,.875,-.7884;3.0704,-.1136,.2966;3.3701,-2.4316,-2.2637;-4.4852,3.1457,-.158;-3.4965,-1.4501,.9476;3.9708,-.4761,-.1248;4.5716,-.711,.599;-2.7731,.8242,-.8457;-3.1396,1.7984,-.7283;3.7283,-1.3522,-.6325;-3.052,.2542,-.0195;-3.603,3.1581,-.5475;-3.7139,3.5899,-1.402;3.2571,-2.5623,-1.3145;2.3008,-2.5488,-1.171;-3.2773,-.5434,1.1954;-2.3962,-.597,1.5933;1.9278,1.2651,1.1241; 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 1619 GEPOL Volume 1053.6406 GEPOL Surface-area 785.8388 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16382861 647.96685165 -1430.13068027 -2362.18443814 932.05375787 -0.14169726 -1559.40190449 777.23807587 2.00633751 46.000013069189 46.000013069189 92.000026138378 -49.262906651143 -4.187496746549 -53.450403397693 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 -681.9416 -681.6753 -681.6371 -532.1450 -532.0182 -531.2472 -531.2350 -531.1781 -530.5754 -192.1707 -35.7375 -34.5043 -34.3313 -32.5481 -32.4588 -31.2075 -31.1097 -30.9687 -30.3395 -17.9506 -17.7231 -17.6586 -17.5127 -17.2773 -16.7570 -16.7485 -16.7016 -16.1225 -15.3949 -15.2075 -14.0246 -13.8701 -13.2696 -13.1252 -12.9503 -12.8327 -12.6861 -12.4290 -12.2365 -12.0845 -11.6302 -11.3944 -11.1996 -11.0542 -10.9051 -10.4534 3.0978 3.3145 3.8494 4.2668 4.7853 5.4078 5.7913 5.9677 6.0012 7.6753 7.9127 7.9767 8.3564 9.1692 9.6249 9.8924 10.0963 12.3191 12.8425 13.4616 14.8421 20.3843 21.3104 22.1246 22.5218 22.6017 22.8474 23.8424 24.0597 24.5137 24.9142 25.1909 25.6469 25.8892 25.9327 26.3413 26.4380 27.5001 27.7219 28.3388 28.9061 29.6246 30.2768 30.4699 30.7709 30.9994 31.4438 31.7423 31.8440 32.1127 32.3156 32.6634 32.9124 33.1515 33.3602 34.2465 34.2920 34.5684 34.8032 35.2059 35.9095 36.4374 37.2413 37.6389 38.3754 39.5219 40.8539 41.1424 42.8351 44.8959 45.5893 46.1061 46.2799 46.3273 46.4177 46.6014 47.2031 47.2865 47.4200 47.5535 47.6246 47.6723 48.0124 48.1938 48.7448 48.8574 48.9995 49.0765 49.3015 49.4581 49.6904 50.1129 51.4006 51.8968 52.2374 52.5962 53.4810 56.1603 62.3651 64.5977 64.8465 64.9874 65.3523 65.9271 67.3238 68.2984 69.9940 71.1645 71.9104 72.0534 72.3794 73.5795 76.1611 77.1902 78.5103 80.2817 82.8103 87.1464 88.6852 89.0424 270.8322 687.6436 688.1856 691.5243 693.8594 696.9903 697.0876 889.7170 890.4297 898.2991 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 0.716102 -0.418389 -0.404980 -0.397203 -0.768600 0.517172 0.541771 0.492325 0.493491 0.490646 -0.851438 0.519388 -0.878601 0.522445 0.521181 0.518232 -0.852171 0.493681 -0.856325 0.485401 -0.864201 0.486258 0.493819 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 4.2839 9.4184 9.4050 9.3972 8.7686 0.4828 0.4582 0.5077 0.5065 0.5094 8.8514 0.4806 8.8786 0.4776 0.4788 0.4818 8.8522 0.5063 8.8563 0.5146 8.8642 0.5137 0.5062 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 0.7161 -0.4184 -0.4050 -0.3972 -0.7686 0.5172 0.5418 0.4923 0.4935 0.4906 -0.8514 0.5194 -0.8786 0.5224 0.5212 0.5182 -0.8522 0.4937 -0.8563 0.4854 -0.8642 0.4863 0.4938 3.6308 0.9928 0.9970 1.0032 1.8759 0.7538 0.7217 0.7432 0.7419 0.7451 1.7610 0.7202 1.7254 0.7491 0.7499 0.7536 1.7373 0.7418 1.7316 0.7610 1.7225 0.7676 0.7386 3.6308 0.9928 0.9970 1.0032 1.8759 0.7538 0.7217 0.7432 0.7419 0.7451 1.7610 0.7202 1.7254 0.7491 0.7499 0.7536 1.7373 0.7418 1.7316 0.7610 1.7225 0.7676 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 0.8350 0.9130 0.9407 0.8795 0.1166 0.2314 0.7268 0.6328 0.4836 0.7437 0.7420 0.7456 0.7181 0.5148 0.5123 0.5214 0.2367 0.2356 0.2342 0.7418 0.7305 0.7127 0 1 0 2 0 3 0 4 1 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 -0.007387621 -782.099686338730 -3.25650 2.66628 -0.59021 2.18761 -1.30677 0.88084 -4.73145 3.13619 -1.59525 1.91548 4.86876 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:.5025,-.0737,.5337;-.1297,.9199,-.2634;-.2676,-.2526,1.6933;.5495,-1.2719,-.1732;1.8577,.3426,.8597;-1.7872,.8791,-.7834;3.0655,-.1146,.3023;3.3705,-2.4307,-2.2731;-4.4887,3.1448,-.1614;-3.4884,-1.4517,.942;3.9633,-.4752,-.1267;4.5694,-.7079,.5935;-2.7669,.8283,-.8412;-3.1355,1.8006,-.7234;3.7223,-1.3526,-.6341;-3.0479,.2552,-.0185;-3.6046,3.1618,-.5479;-3.7177,3.5825,-1.4089;3.2639,-2.5618,-1.323;2.3085,-2.5648,-1.1787;-3.2802,-.5443,1.1955;-2.4037,-.5939,1.602;1.9269,1.2646,1.1323; 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 647.7816431272 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.052e-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:.5025,-.0737,.5337;-.1297,.9199,-.2634;-.2676,-.2526,1.6933;.5495,-1.2719,-.1732;1.8577,.3426,.8597;-1.7872,.8791,-.7834;3.0655,-.1146,.3023;3.3705,-2.4307,-2.2731;-4.4887,3.1448,-.1614;-3.4884,-1.4517,.942;3.9633,-.4752,-.1267;4.5694,-.7079,.5935;-2.7669,.8283,-.8412;-3.1355,1.8006,-.7234;3.7223,-1.3526,-.6341;-3.0479,.2552,-.0185;-3.6046,3.1618,-.5479;-3.7177,3.5825,-1.4089;3.2639,-2.5618,-1.323;2.3085,-2.5648,-1.1787;-3.2802,-.5443,1.1955;-2.4037,-.5939,1.602;1.9269,1.2646,1.1323; 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 1621 GEPOL Volume 1054.3957 GEPOL Surface-area 786.9719 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -782.16388676 647.78164313 -1429.94552988 -2361.81630112 931.87077124 -0.14169788 -1559.39545045 777.23156370 2.00634601 46.000010863840 46.000010863840 92.000021727681 -49.262087325833 -4.187358744356 -53.449446070189 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 -681.9504 -681.6701 -681.6451 -532.1451 -532.0179 -531.2581 -531.2311 -531.1739 -530.5820 -192.1906 -35.7311 -34.5010 -34.3314 -32.5414 -32.4607 -31.2020 -31.1163 -30.9709 -30.3415 -17.9507 -17.7169 -17.6614 -17.5235 -17.2783 -16.7446 -16.7419 -16.6984 -16.1198 -15.3910 -15.2002 -14.0200 -13.8690 -13.2717 -13.1294 -12.9542 -12.8306 -12.6817 -12.4340 -12.2412 -12.0802 -11.6345 -11.4008 -11.1978 -11.0566 -10.9047 -10.4591 3.1006 3.3148 3.8473 4.2633 4.7874 5.4134 5.7872 5.9591 6.0048 7.6614 7.9097 7.9639 8.3516 9.1834 9.6028 9.8838 10.1100 12.2961 12.8029 13.4403 14.7964 20.4008 21.3202 22.1208 22.5206 22.6126 22.8435 23.8281 24.0422 24.4954 24.9077 25.2052 25.6425 25.8840 25.9344 26.3443 26.4467 27.5157 27.7106 28.3270 28.9124 29.6243 30.2711 30.4693 30.7755 30.9954 31.4286 31.7523 31.8448 32.1072 32.3035 32.6658 32.9302 33.1533 33.3696 34.2287 34.3070 34.5626 34.8122 35.2151 35.9130 36.4375 37.2126 37.6602 38.3711 39.3830 40.8505 41.1339 42.8286 44.8750 45.5838 46.0907 46.2646 46.3266 46.4091 46.5921 47.1937 47.2781 47.4104 47.5592 47.6294 47.6717 47.9942 48.1852 48.7254 48.8224 48.9862 49.0716 49.2629 49.4453 49.7051 50.1071 51.3827 51.8985 52.2540 52.5905 53.4758 56.1315 62.2995 64.6169 64.8147 64.9798 65.3549 65.8894 67.3004 68.3165 70.0207 71.1718 71.8799 72.0577 72.3916 73.5523 76.2164 77.2182 78.4891 80.3199 82.7635 87.0942 88.6747 88.9601 270.7567 687.6436 688.1698 691.5141 693.8672 697.0067 697.0997 889.6921 890.3974 898.2620 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 0.718428 -0.418847 -0.405650 -0.397805 -0.769197 0.517441 0.542006 0.492388 0.493393 0.490495 -0.852121 0.519161 -0.878664 0.522277 0.521483 0.518270 -0.852352 0.493620 -0.855863 0.485586 -0.863938 0.485989 0.493898 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 4.2816 9.4188 9.4056 9.3978 8.7692 0.4826 0.4580 0.5076 0.5066 0.5095 8.8521 0.4808 8.8787 0.4777 0.4785 0.4817 8.8524 0.5064 8.8559 0.5144 8.8639 0.5140 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 0.7184 -0.4188 -0.4056 -0.3978 -0.7692 0.5174 0.5420 0.4924 0.4934 0.4905 -0.8521 0.5192 -0.8787 0.5223 0.5215 0.5183 -0.8524 0.4936 -0.8559 0.4856 -0.8639 0.4860 0.4939 3.6278 0.9926 0.9965 1.0023 1.8753 0.7537 0.7213 0.7431 0.7420 0.7451 1.7599 0.7204 1.7251 0.7495 0.7495 0.7538 1.7372 0.7418 1.7321 0.7602 1.7229 0.7678 0.7385 3.6278 0.9926 0.9965 1.0023 1.8753 0.7537 0.7213 0.7431 0.7420 0.7451 1.7599 0.7204 1.7251 0.7495 0.7495 0.7538 1.7372 0.7418 1.7321 0.7602 1.7229 0.7678 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 0.8336 0.9122 0.9411 0.8783 0.1177 0.2319 0.7268 0.6316 0.4828 0.7437 0.7421 0.7458 0.7183 0.5143 0.5129 0.5217 0.2365 0.2355 0.2340 0.7419 0.7313 0.7132 0 1 0 2 0 3 0 4 1 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 -0.007383716 -782.099853232598 -3.25127 2.66573 -0.58554 2.15957 -1.30962 0.84995 -4.74360 3.14023 -1.60336 1.90684 4.84681 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:.4985,-.0659,.5644;-.0856,.8982,-.3181;-.3129,-.1602,1.7152;.5501,-1.3007,-.0857;1.8555,.3353,.9233;-1.7446,.9014,-.7455;3.0315,-.115,.3155;3.3818,-2.4267,-2.3252;-4.5085,3.1345,-.1849;-3.4465,-1.4676,.8985;3.9208,-.471,-.1415;4.5426,-.7061,.5649;-2.7253,.8498,-.8144;-3.1058,1.8131,-.7107;3.6888,-1.3434,-.6676;-3.0249,.2725,-.0044;-3.6168,3.1794,-.5568;-3.7441,3.544,-1.4476;3.3024,-2.5597,-1.3717;2.3495,-2.6525,-1.2265;-3.3022,-.5563,1.1906;-2.4485,-.5808,1.6445;1.9262,1.2615,1.1813; 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 646.2598121169 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.046e-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 0.020 sec Total time needed 0.028 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:.4985,-.0659,.5644;-.0856,.8982,-.3181;-.3129,-.1602,1.7152;.5501,-1.3007,-.0857;1.8555,.3353,.9233;-1.7446,.9014,-.7455;3.0315,-.115,.3155;3.3818,-2.4267,-2.3252;-4.5085,3.1345,-.1849;-3.4465,-1.4676,.8985;3.9208,-.471,-.1415;4.5426,-.7061,.5649;-2.7253,.8498,-.8144;-3.1058,1.8131,-.7107;3.6888,-1.3434,-.6676;-3.0249,.2725,-.0044;-3.6168,3.1794,-.5568;-3.7441,3.544,-1.4476;3.3024,-2.5597,-1.3717;2.3495,-2.6525,-1.2265;-3.3022,-.5563,1.1906;-2.4485,-.5808,1.6445;1.9262,1.2615,1.1813; 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 1613 GEPOL Volume 1059.8943 GEPOL Surface-area 794.8892 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -782.16359818 646.25981212 -1428.42341030 -2358.78966193 930.36625163 -0.14209358 -1559.32221518 777.15861700 2.00644010 46.000025402643 46.000025402643 92.000050805287 -49.252884385451 -4.186100240287 -53.438984625739 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 -681.9977 -681.6754 -681.6713 -532.0947 -532.0375 -531.2643 -531.2558 -531.1837 -530.6234 -192.2862 -35.6798 -34.4820 -34.3232 -32.4801 -32.4696 -31.1503 -31.1244 -30.9488 -30.3573 -17.9449 -17.6858 -17.6527 -17.5681 -17.2847 -16.6876 -16.6572 -16.6451 -16.0930 -15.3533 -15.1576 -13.9990 -13.8467 -13.2675 -13.1400 -12.9697 -12.8147 -12.6476 -12.4570 -12.2612 -12.0702 -11.6604 -11.4209 -11.1770 -11.0727 -10.8966 -10.4922 3.0889 3.2941 3.8189 4.2302 4.7935 5.4275 5.7348 5.9186 5.9738 7.5605 7.8097 7.9503 8.2920 9.2223 9.4956 9.8110 10.2054 12.1446 12.6211 13.3584 14.5489 20.4888 21.4126 22.1049 22.4837 22.6467 22.8471 23.7451 23.9206 24.3741 24.8703 25.2777 25.6211 25.8600 25.9299 26.3594 26.4628 27.5627 27.6506 28.2744 28.9140 29.6171 30.2630 30.5017 30.7306 31.0112 31.3849 31.7793 31.8638 32.0653 32.2469 32.6662 33.0158 33.1261 33.4693 34.1123 34.3508 34.5260 34.8169 35.2996 35.8867 36.3851 37.0374 37.7695 38.2822 38.6509 40.7318 41.0115 42.7695 44.8211 45.4729 45.8609 46.2161 46.3572 46.3817 46.5502 47.1525 47.2531 47.3959 47.5958 47.6787 47.6847 47.8927 48.1722 48.4654 48.6239 48.8506 49.0429 49.0992 49.3506 49.8140 50.0573 51.3399 51.8993 52.3833 52.5616 53.4822 55.9613 61.9531 64.6227 64.6432 64.9144 65.2176 65.7141 67.1624 68.3046 70.0476 71.2885 71.7264 71.9146 72.2854 73.3855 76.5488 77.3267 78.2913 80.3559 82.5277 86.8465 88.4851 88.5376 270.2868 687.6254 688.0570 691.4172 693.8962 697.0448 697.1825 889.5029 890.2168 898.0629 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 0.732187 -0.423568 -0.410718 -0.400653 -0.770789 0.519538 0.543461 0.492873 0.492297 0.490154 -0.856008 0.517832 -0.879229 0.521368 0.522685 0.518399 -0.852626 0.492588 -0.853715 0.487012 -0.862744 0.485137 0.494517 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 4.2678 9.4236 9.4107 9.4007 8.7708 0.4805 0.4565 0.5071 0.5077 0.5098 8.8560 0.4822 8.8792 0.4786 0.4773 0.4816 8.8526 0.5074 8.8537 0.5130 8.8627 0.5149 0.5055 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 0.7322 -0.4236 -0.4107 -0.4007 -0.7708 0.5195 0.5435 0.4929 0.4923 0.4902 -0.8560 0.5178 -0.8792 0.5214 0.5227 0.5184 -0.8526 0.4926 -0.8537 0.4870 -0.8627 0.4851 0.4945 3.6105 0.9885 0.9909 0.9985 1.8749 0.7524 0.7191 0.7425 0.7430 0.7453 1.7534 0.7216 1.7237 0.7520 0.7478 0.7545 1.7369 0.7426 1.7351 0.7560 1.7248 0.7678 0.7379 3.6105 0.9885 0.9909 0.9985 1.8749 0.7524 0.7191 0.7425 0.7430 0.7453 1.7534 0.7216 1.7237 0.7520 0.7478 0.7545 1.7369 0.7426 1.7351 0.7560 1.7248 0.7678 0.7379 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.8225 0.9071 0.9442 0.8738 0.1237 0.2355 0.7266 0.6242 0.4770 0.7432 0.7432 0.7462 0.7195 0.5114 0.5172 0.5231 0.2347 0.2357 0.2329 0.7429 0.7355 0.7161 0 1 0 2 0 3 0 4 1 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 -0.007357546 -782.100232797594 -3.24347 2.67520 -0.56827 1.98393 -1.30361 0.68032 -4.98269 3.25953 -1.72316 1.93779 4.92548 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:.4983,-.0606,.578;-.0601,.8857,-.3463;-.3335,-.108,1.7196;.5474,-1.3156,-.034;1.854,.3326,.9498;-1.7219,.9143,-.7271;3.0161,-.1189,.3213;3.3885,-2.4161,-2.3451;-4.5167,3.129,-.1965;-3.435,-1.473,.8855;3.9009,-.4728,-.1502;4.5329,-.7037,.5485;-2.7024,.8573,-.8048;-3.094,1.8136,-.6977;3.6723,-1.3478,-.6744;-3.0095,.268,-.0072;-3.6245,3.1822,-.5649;-3.7541,3.5345,-1.4584;3.3105,-2.5602,-1.3933;2.3609,-2.6763,-1.2507;-3.3092,-.5621,1.1849;-2.4663,-.5793,1.66;1.9277,1.2608,1.2005; 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 645.9640816869 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.037e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.016 sec Total time needed 0.022 sec 1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.4983,-.0606,.578;-.0601,.8857,-.3463;-.3335,-.108,1.7196;.5474,-1.3156,-.034;1.854,.3326,.9498;-1.7219,.9143,-.7271;3.0161,-.1189,.3213;3.3885,-2.4161,-2.3451;-4.5167,3.129,-.1965;-3.435,-1.473,.8855;3.9009,-.4728,-.1502;4.5329,-.7037,.5485;-2.7024,.8573,-.8048;-3.094,1.8136,-.6977;3.6723,-1.3478,-.6744;-3.0095,.268,-.0072;-3.6245,3.1822,-.5649;-3.7541,3.5345,-1.4584;3.3105,-2.5602,-1.3933;2.3609,-2.6763,-1.2507;-3.3092,-.5621,1.1849;-2.4663,-.5793,1.66;1.9277,1.2608,1.2005; 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 1615 GEPOL Volume 1061.2335 GEPOL Surface-area 797.3167 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16348037 645.96408169 -1428.12756205 -2358.18514058 930.05757852 -0.14214581 -1559.30338058 777.13990022 2.00646419 46.000033591828 46.000033591828 92.000067183656 -49.251353485996 -4.185867887161 -53.437221373156 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 -681.9946 -681.6634 -681.6589 -532.0720 -532.0677 -531.2685 -531.2246 -531.1705 -530.6473 -192.3130 -35.6575 -34.4708 -34.3137 -32.4842 -32.4555 -31.1422 -31.1366 -30.9476 -30.3746 -17.9447 -17.6949 -17.6284 -17.5852 -17.2948 -16.6993 -16.6510 -16.6379 -16.0848 -15.3348 -15.1411 -13.9958 -13.8323 -13.2577 -13.1334 -12.9690 -12.8067 -12.6381 -12.4632 -12.2588 -12.0642 -11.6608 -11.4317 -11.1684 -11.0795 -10.8931 -10.5085 3.0904 3.2960 3.8260 4.2231 4.7969 5.4341 5.7291 5.9359 5.9694 7.5310 7.7775 7.9463 8.2743 9.2243 9.4710 9.7854 10.2386 12.0897 12.5821 13.3561 14.4923 20.5433 21.4662 22.0979 22.4942 22.6511 22.8624 23.7215 23.8988 24.3491 24.8462 25.3080 25.6037 25.8800 25.9321 26.3780 26.4583 27.5695 27.6446 28.2548 28.8943 29.6012 30.2807 30.5189 30.7037 31.0331 31.3875 31.7778 31.8758 32.0688 32.2544 32.6589 33.0236 33.0931 33.5116 34.0443 34.3501 34.5439 34.8360 35.3199 35.8696 36.3461 37.0107 37.8369 38.1158 38.5700 40.6702 40.9799 42.7232 44.8154 45.4477 45.8029 46.2114 46.3650 46.3742 46.5439 47.1396 47.2522 47.3912 47.6178 47.6695 47.6998 47.8664 48.1582 48.3474 48.6006 48.7858 48.9329 49.0903 49.3424 49.8653 50.0513 51.3537 51.8943 52.4468 52.5574 53.5004 55.9186 61.9040 64.6482 64.6628 64.9276 65.2089 65.6820 67.1164 68.3552 70.0457 71.3601 71.7806 71.9324 72.2948 73.3274 76.6487 77.3325 78.2056 80.3087 82.4995 86.7699 88.3888 88.4758 270.1507 687.6219 688.0346 691.3886 693.9174 697.0316 697.2338 889.4541 890.2031 898.0280 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 0.734632 -0.425716 -0.412093 -0.400613 -0.770109 0.520708 0.544051 0.493115 0.491693 0.489868 -0.856973 0.517214 -0.880173 0.521371 0.522817 0.518626 -0.852616 0.491891 -0.853142 0.487482 -0.861909 0.484901 0.494974 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 4.2654 9.4257 9.4121 9.4006 8.7701 0.4793 0.4559 0.5069 0.5083 0.5101 8.8570 0.4828 8.8802 0.4786 0.4772 0.4814 8.8526 0.5081 8.8531 0.5125 8.8619 0.5151 0.5050 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 0.7346 -0.4257 -0.4121 -0.4006 -0.7701 0.5207 0.5441 0.4931 0.4917 0.4899 -0.8570 0.5172 -0.8802 0.5214 0.5228 0.5186 -0.8526 0.4919 -0.8531 0.4875 -0.8619 0.4849 0.4950 3.6074 0.9864 0.9892 0.9986 1.8765 0.7515 0.7182 0.7423 0.7435 0.7455 1.7517 0.7222 1.7222 0.7525 0.7474 0.7547 1.7364 0.7432 1.7357 0.7545 1.7261 0.7676 0.7374 3.6074 0.9864 0.9892 0.9986 1.8765 0.7515 0.7182 0.7423 0.7435 0.7455 1.7517 0.7222 1.7222 0.7525 0.7474 0.7547 1.7364 0.7432 1.7357 0.7545 1.7261 0.7676 0.7374 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.8176 0.9060 0.9465 0.8741 0.1262 0.2369 0.7264 0.6207 0.4747 0.7430 0.7438 0.7464 0.7202 0.5109 0.5191 0.5231 0.2331 0.2357 0.2329 0.7436 0.7367 0.7174 0 1 0 2 0 3 0 4 1 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 -0.007351188 -782.100332996869 -3.23990 2.69204 -0.54786 1.90427 -1.27953 0.62474 -5.07607 3.32963 -1.74644 1.93404 4.91594 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:.5002,-.0535,.582;-.0345,.8709,-.3751;-.3535,-.0605,1.7005;.5449,-1.3242,.0145;1.8496,.3328,.9665;-1.697,.9217,-.7088;3.0024,-.1227,.3246;3.3959,-2.397,-2.3517;-4.5208,3.1171,-.205;-3.4324,-1.4755,.8824;3.8834,-.4763,-.1569;4.5227,-.7058,.5345;-2.6772,.8581,-.7948;-3.0781,1.8102,-.6964;3.6557,-1.3526,-.6774;-2.9914,.2683,-.0015;-3.6332,3.1746,-.5771;-3.7606,3.5391,-1.4561;3.3034,-2.5617,-1.4052;2.3595,-2.6834,-1.2695;-3.3093,-.5696,1.1805;-2.4756,-.5869,1.6688;1.9282,1.2605,1.2187; 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 647.1602224457 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.021e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.013 sec Total time needed 0.023 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:.5002,-.0535,.582;-.0345,.8709,-.3751;-.3535,-.0605,1.7005;.5449,-1.3242,.0145;1.8496,.3328,.9665;-1.697,.9217,-.7088;3.0024,-.1227,.3246;3.3959,-2.397,-2.3517;-4.5208,3.1171,-.205;-3.4324,-1.4755,.8824;3.8834,-.4763,-.1569;4.5227,-.7058,.5345;-2.6772,.8581,-.7948;-3.0781,1.8102,-.6964;3.6557,-1.3526,-.6774;-2.9914,.2683,-.0015;-3.6332,3.1746,-.5771;-3.7606,3.5391,-1.4561;3.3034,-2.5617,-1.4052;2.3595,-2.6834,-1.2695;-3.3093,-.5696,1.1805;-2.4756,-.5869,1.6688;1.9282,1.2605,1.2187; 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 1618 GEPOL Volume 1058.8573 GEPOL Surface-area 796.2684 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16385018 647.16022245 -1429.32407262 -2360.54746087 931.22338825 -0.14169721 -1559.39074115 777.22689098 2.00635202 46.000032404398 46.000032404398 92.000064808795 -49.262402262223 -4.187042921980 -53.449445184203 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 -681.9977 -681.6563 -681.6544 -532.0713 -532.0606 -531.2500 -531.1849 -531.1591 -530.6467 -192.2493 -35.6968 -34.4902 -34.3293 -32.4843 -32.4620 -31.1849 -31.1669 -30.9876 -30.3939 -17.9540 -17.7064 -17.6221 -17.6036 -17.3174 -16.7751 -16.7157 -16.6951 -16.1173 -15.3554 -15.1624 -14.0086 -13.8236 -13.2535 -13.1330 -12.9744 -12.8162 -12.6396 -12.4539 -12.2564 -12.0618 -11.6510 -11.4401 -11.1703 -11.0858 -10.9006 -10.5183 3.1154 3.3246 3.8732 4.2352 4.8101 5.4691 5.7595 5.9971 6.0183 7.5721 7.7751 7.9554 8.3143 9.2569 9.5192 9.7914 10.2708 12.1478 12.6380 13.4601 14.6463 20.5766 21.5257 22.1150 22.5308 22.6718 22.8864 23.7186 23.9118 24.3693 24.8534 25.3253 25.6117 25.9183 25.9564 26.3829 26.4875 27.5677 27.6460 28.2319 28.8691 29.5602 30.3221 30.5049 30.6656 31.0702 31.4157 31.7575 31.8866 32.0885 32.3060 32.6168 32.9670 33.0947 33.5643 33.9703 34.3231 34.5917 34.8715 35.3733 35.9027 36.3669 37.0968 37.9123 38.1345 38.5922 40.5674 41.0641 42.6866 44.8619 45.6072 46.0017 46.2359 46.3754 46.4245 46.5554 47.1474 47.2603 47.3857 47.6132 47.6594 47.6764 47.8804 48.1569 48.5438 48.6003 48.8023 48.8849 49.0800 49.3678 49.9094 50.0658 51.4261 51.9042 52.5020 52.6084 53.5633 56.0027 62.1643 64.7379 64.8563 65.0934 65.3433 65.8412 67.1735 68.4443 70.1974 71.5562 72.0582 72.1113 72.4364 73.4283 76.7156 77.3895 78.2358 80.2640 82.6969 86.8603 88.5749 88.6893 270.3849 687.6539 688.0561 691.3701 693.9643 697.0631 697.2693 889.5689 890.3863 898.1693 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 0.725177 -0.425362 -0.408904 -0.397638 -0.767339 0.521817 0.544798 0.493322 0.491420 0.489687 -0.857855 0.516965 -0.880732 0.521637 0.522746 0.518866 -0.853311 0.491342 -0.852902 0.487810 -0.861934 0.485165 0.495225 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 4.2748 9.4254 9.4089 9.3976 8.7673 0.4782 0.4552 0.5067 0.5086 0.5103 8.8579 0.4830 8.8807 0.4784 0.4773 0.4811 8.8533 0.5087 8.8529 0.5122 8.8619 0.5148 0.5048 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 0.7252 -0.4254 -0.4089 -0.3976 -0.7673 0.5218 0.5448 0.4933 0.4914 0.4897 -0.8579 0.5170 -0.8807 0.5216 0.5227 0.5189 -0.8533 0.4913 -0.8529 0.4878 -0.8619 0.4852 0.4952 3.6199 0.9865 0.9921 1.0015 1.8801 0.7505 0.7173 0.7421 0.7438 0.7456 1.7502 0.7224 1.7216 0.7526 0.7475 0.7546 1.7348 0.7437 1.7360 0.7538 1.7260 0.7670 0.7372 3.6199 0.9865 0.9921 1.0015 1.8801 0.7505 0.7173 0.7421 0.7438 0.7456 1.7502 0.7224 1.7216 0.7526 0.7475 0.7546 1.7348 0.7437 1.7360 0.7538 1.7260 0.7670 0.7372 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.8162 0.9107 0.9517 0.8772 0.1282 0.2379 0.7262 0.6174 0.4727 0.7427 0.7442 0.7466 0.7205 0.5107 0.5213 0.5235 0.2309 0.2360 0.2323 0.7441 0.7372 0.7182 0 1 0 2 0 3 0 4 1 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 -0.007362045 -782.100565647876 -3.23184 2.71790 -0.51393 1.85427 -1.23238 0.62189 -5.07219 3.35068 -1.72151 1.90117 4.83239 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:.5002,-.051,.5795;-.025,.8647,-.389;-.3627,-.0439,1.6868;.5466,-1.3251,.0261;1.8466,.3344,.9706;-1.6874,.9226,-.7033;2.9979,-.1191,.3256;3.3939,-2.3908,-2.3544;-4.5175,3.1113,-.2028;-3.4226,-1.4827,.8733;3.8788,-.4735,-.155;4.5157,-.7116,.5352;-2.6679,.8608,-.7877;-3.0681,1.8126,-.6923;3.6494,-1.3438,-.6845;-2.9844,.2713,.005;-3.6314,3.1749,-.578;-3.7655,3.5317,-1.4621;3.3015,-2.5578,-1.4085;2.3558,-2.7049,-1.2729;-3.3134,-.5743,1.1793;-2.4848,-.5825,1.6788;1.9266,1.2605,1.2277; 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 647.6322085850 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.014e-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 0.011 sec Total time needed 0.023 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:.5002,-.051,.5795;-.025,.8647,-.389;-.3627,-.0439,1.6868;.5466,-1.3251,.0261;1.8466,.3344,.9706;-1.6874,.9226,-.7033;2.9979,-.1191,.3256;3.3939,-2.3908,-2.3544;-4.5175,3.1113,-.2028;-3.4226,-1.4827,.8733;3.8788,-.4735,-.155;4.5157,-.7116,.5352;-2.6679,.8608,-.7877;-3.0681,1.8126,-.6923;3.6494,-1.3438,-.6845;-2.9844,.2713,.005;-3.6314,3.1749,-.578;-3.7655,3.5317,-1.4621;3.3015,-2.5578,-1.4085;2.3558,-2.7049,-1.2729;-3.3134,-.5743,1.1793;-2.4848,-.5825,1.6788;1.9266,1.2605,1.2277; 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 1620 GEPOL Volume 1058.1035 GEPOL Surface-area 796.0469 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16408356 647.63220859 -1429.79629214 -2361.51822494 931.72193280 -0.14150900 -1559.39006874 777.22598519 2.00635349 46.000029995442 46.000029995442 92.000059990883 -49.261979591380 -4.187172106374 -53.449151697754 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 -681.6477 -681.6455 -532.0655 -532.0523 -531.2658 -531.1968 -531.1780 -530.6382 -192.2132 -35.7157 -34.4955 -34.3386 -32.4785 -32.4581 -31.1654 -31.1334 -30.9679 -30.3926 -17.9572 -17.7072 -17.6253 -17.6044 -17.3223 -16.7530 -16.6990 -16.6811 -16.1305 -15.3632 -15.1725 -14.0076 -13.8104 -13.2448 -13.1309 -12.9738 -12.8130 -12.6291 -12.4507 -12.2531 -12.0580 -11.6448 -11.4335 -11.1667 -11.0800 -10.8980 -10.5170 3.1088 3.3135 3.8581 4.2256 4.8117 5.4775 5.7525 5.9785 6.0012 7.5617 7.7532 7.9621 8.3190 9.2628 9.5370 9.7943 10.2891 12.1795 12.6545 13.5172 14.7254 20.5971 21.5560 22.1190 22.5191 22.6726 22.8950 23.7118 23.8899 24.3495 24.8558 25.3322 25.6133 25.9132 25.9401 26.3487 26.4621 27.5427 27.6224 28.2231 28.8578 29.5505 30.3482 30.4893 30.6352 31.0650 31.4005 31.7330 31.8884 32.0704 32.2986 32.5971 32.9697 33.1039 33.5886 33.9459 34.3077 34.6158 34.8718 35.4064 35.9135 36.3900 37.1143 37.8311 38.1784 38.6119 40.5075 41.1190 42.6614 44.8949 45.6885 46.0607 46.2505 46.3891 46.4712 46.5820 47.1750 47.2675 47.4058 47.6246 47.6766 47.6913 47.8779 48.1519 48.5756 48.6133 48.8503 48.9013 49.1029 49.3808 49.9302 50.0745 51.4616 51.9091 52.5181 52.6616 53.5922 56.0377 62.2556 64.6785 64.7929 65.1062 65.3494 65.9323 67.1967 68.4333 70.2694 71.5971 71.9877 72.0032 72.3823 73.4936 76.7370 77.4107 78.2510 80.2699 82.7761 86.9209 88.6624 88.8088 270.5097 687.6324 688.0233 691.3483 693.9628 697.0895 697.2750 889.6488 890.4786 898.2472 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 0.720226 -0.424724 -0.407019 -0.395994 -0.766811 0.522264 0.545021 0.493318 0.491385 0.490044 -0.857942 0.516933 -0.881191 0.521487 0.522871 0.518760 -0.853606 0.491552 -0.853516 0.488542 -0.862024 0.485322 0.495102 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 4.2798 9.4247 9.4070 9.3960 8.7668 0.4777 0.4550 0.5067 0.5086 0.5100 8.8579 0.4831 8.8812 0.4785 0.4771 0.4812 8.8536 0.5084 8.8535 0.5115 8.8620 0.5147 0.5049 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 0.7202 -0.4247 -0.4070 -0.3960 -0.7668 0.5223 0.5450 0.4933 0.4914 0.4900 -0.8579 0.5169 -0.8812 0.5215 0.5229 0.5188 -0.8536 0.4916 -0.8535 0.4885 -0.8620 0.4853 0.4951 3.6265 0.9870 0.9941 1.0033 1.8806 0.7502 0.7171 0.7421 0.7438 0.7453 1.7499 0.7224 1.7208 0.7530 0.7475 0.7548 1.7345 0.7436 1.7352 0.7530 1.7261 0.7666 0.7373 3.6265 0.9870 0.9941 1.0033 1.8806 0.7502 0.7171 0.7421 0.7438 0.7453 1.7499 0.7224 1.7208 0.7530 0.7475 0.7548 1.7345 0.7436 1.7352 0.7530 1.7261 0.7666 0.7373 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.8163 0.9137 0.9545 0.8774 0.1290 0.2383 0.7263 0.6161 0.4720 0.7425 0.7441 0.7461 0.7205 0.5110 0.5216 0.5233 0.2308 0.2355 0.2325 0.7439 0.7371 0.7185 0 1 0 2 0 3 0 4 1 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 -0.007366148 -782.100661310995 -3.23274 2.72282 -0.50993 1.81222 -1.22549 0.58672 -5.03566 3.32721 -1.70846 1.87699 4.77093 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:.4993,-.0502,.5683;-.03,.8665,-.3885;-.3597,-.0523,1.6716;.5481,-1.3175,.0081;1.8447,.3388,.9565;-1.6909,.9155,-.7129;3.0034,-.1145,.3216;3.3889,-2.3931,-2.3444;-4.5077,3.1076,-.1912;-3.4304,-1.4817,.879;3.8862,-.474,-.1487;4.5173,-.715,.5459;-2.672,.858,-.789;-3.0664,1.8128,-.6908;3.6522,-1.3434,-.6762;-2.9847,.2688,.0061;-3.6234,3.1721,-.5716;-3.763,3.5282,-1.4588;3.2904,-2.5574,-1.3988;2.344,-2.6875,-1.2651;-3.3105,-.5732,1.1813;-2.4785,-.5867,1.672;1.9252,1.262,1.2231; 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 648.5581997847 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.012e-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 0.015 sec Total time needed 0.026 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:.4993,-.0502,.5683;-.03,.8665,-.3885;-.3597,-.0523,1.6716;.5481,-1.3175,.0081;1.8447,.3388,.9565;-1.6909,.9155,-.7129;3.0034,-.1145,.3216;3.3889,-2.3931,-2.3444;-4.5077,3.1076,-.1912;-3.4304,-1.4817,.879;3.8862,-.474,-.1487;4.5173,-.715,.5459;-2.672,.858,-.789;-3.0664,1.8128,-.6908;3.6522,-1.3434,-.6762;-2.9847,.2688,.0061;-3.6234,3.1721,-.5716;-3.763,3.5282,-1.4588;3.2904,-2.5574,-1.3988;2.344,-2.6875,-1.2651;-3.3105,-.5732,1.1813;-2.4785,-.5867,1.672;1.9252,1.262,1.2231; 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 1615 GEPOL Volume 1056.7110 GEPOL Surface-area 794.1955 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -782.16437174 648.55819978 -1430.72257153 -2363.35623930 932.63366777 -0.14133913 -1559.41866556 777.25429382 2.00631721 46.000030406851 46.000030406851 92.000060813701 -49.265504748535 -4.187783353813 -53.453288102348 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 -681.9745 -681.6413 -681.6371 -532.0728 -532.0406 -531.2430 -531.2153 -531.1678 -530.6148 -192.1584 -35.7582 -34.5114 -34.3611 -32.4750 -32.4642 -31.1625 -31.1350 -30.9649 -30.3758 -17.9616 -17.7045 -17.6411 -17.5989 -17.3214 -16.7627 -16.6923 -16.6837 -16.1524 -15.3893 -15.1999 -14.0110 -13.8092 -13.2478 -13.1352 -12.9790 -12.8215 -12.6355 -12.4442 -12.2539 -12.0595 -11.6384 -11.4171 -11.1686 -11.0728 -10.8973 -10.5010 3.1162 3.3168 3.8527 4.2364 4.8139 5.4890 5.7699 5.9679 5.9990 7.6074 7.7822 7.9757 8.3509 9.2790 9.5734 9.8245 10.2902 12.2623 12.7012 13.5870 14.8653 20.5825 21.5329 22.1189 22.5148 22.6727 22.8879 23.7170 23.9122 24.3668 24.8551 25.3385 25.6293 25.8919 25.9462 26.3674 26.4441 27.5445 27.6293 28.2300 28.8801 29.5487 30.3444 30.4806 30.6435 31.0407 31.3883 31.7333 31.8850 32.0639 32.3053 32.5771 32.9695 33.1030 33.5953 33.9552 34.3148 34.6123 34.8718 35.4038 35.9523 36.4418 37.1826 37.9586 38.2358 38.6308 40.5198 41.2126 42.6925 44.9529 45.7924 46.1351 46.2626 46.4172 46.5140 46.6643 47.1868 47.2745 47.4104 47.6255 47.6760 47.6932 47.9070 48.1599 48.5992 48.6988 48.9316 49.0615 49.1044 49.3992 49.9270 50.0959 51.5109 51.9226 52.5441 52.6799 53.6068 56.1192 62.3767 64.7136 64.7472 65.1507 65.4577 66.0851 67.2592 68.4243 70.3593 71.6252 71.9125 72.0656 72.4205 73.6143 76.6823 77.4681 78.3479 80.3011 82.8794 87.0790 88.8190 89.0169 270.7571 687.6432 688.0505 691.3921 693.9752 697.1187 697.2615 889.8081 890.6030 898.3861 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 0.711955 -0.421503 -0.403233 -0.393712 -0.767198 0.522114 0.544639 0.493073 0.491656 0.490038 -0.857152 0.517289 -0.882003 0.521519 0.522670 0.518724 -0.853462 0.492003 -0.853507 0.487921 -0.861808 0.485343 0.494634 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 4.2880 9.4215 9.4032 9.3937 8.7672 0.4779 0.4554 0.5069 0.5083 0.5100 8.8572 0.4827 8.8820 0.4785 0.4773 0.4813 8.8535 0.5080 8.8535 0.5121 8.8618 0.5147 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 0.7120 -0.4215 -0.4032 -0.3937 -0.7672 0.5221 0.5446 0.4931 0.4917 0.4900 -0.8572 0.5173 -0.8820 0.5215 0.5227 0.5187 -0.8535 0.4920 -0.8535 0.4879 -0.8618 0.4853 0.4946 3.6373 0.9903 0.9983 1.0057 1.8795 0.7503 0.7178 0.7423 0.7435 0.7454 1.7511 0.7221 1.7195 0.7526 0.7479 0.7547 1.7349 0.7432 1.7350 0.7540 1.7263 0.7666 0.7378 3.6373 0.9903 0.9983 1.0057 1.8795 0.7503 0.7178 0.7423 0.7435 0.7454 1.7511 0.7221 1.7195 0.7526 0.7479 0.7547 1.7349 0.7432 1.7350 0.7540 1.7263 0.7666 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 0.8208 0.9185 0.9564 0.8766 0.1287 0.2381 0.7266 0.6166 0.4730 0.7427 0.7437 0.7462 0.7201 0.5118 0.5202 0.5227 0.2319 0.2352 0.2329 0.7435 0.7369 0.7183 0 1 0 2 0 3 0 4 1 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 -0.007378815 -782.100669069726 -3.23192 2.71139 -0.52053 1.80799 -1.21559 0.59240 -4.93600 3.26444 -1.67157 1.84825 4.69787 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:.4972,-.0477,.5612;-.019,.8572,-.4179;-.3744,-.0288,1.6566;.5527,-1.3244,.0192;1.8413,.3417,.9587;-1.6842,.9122,-.7148;3.0014,-.1133,.3279;3.3847,-2.3914,-2.3463;-4.5031,3.1,-.1833;-3.43,-1.4838,.8763;3.8831,-.4737,-.1445;4.5153,-.7181,.5485;-2.6661,.858,-.7853;-3.0578,1.8145,-.6921;3.6466,-1.3408,-.6745;-2.9797,.2727,.0123;-3.6192,3.1705,-.5653;-3.764,3.5226,-1.4548;3.2866,-2.5552,-1.4004;2.3407,-2.6861,-1.2678;-3.3107,-.5756,1.1816;-2.4812,-.5912,1.6758;1.9221,1.2646,1.2262; 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 648.6685142739 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.018e-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 0.036 sec Total time needed 0.043 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:.4972,-.0477,.5612;-.019,.8572,-.4179;-.3744,-.0288,1.6566;.5527,-1.3244,.0192;1.8413,.3417,.9587;-1.6842,.9122,-.7148;3.0014,-.1133,.3279;3.3847,-2.3914,-2.3463;-4.5031,3.1,-.1833;-3.43,-1.4838,.8763;3.8831,-.4737,-.1445;4.5153,-.7181,.5485;-2.6661,.858,-.7853;-3.0578,1.8145,-.6921;3.6466,-1.3408,-.6745;-2.9797,.2727,.0123;-3.6192,3.1705,-.5653;-3.764,3.5226,-1.4548;3.2866,-2.5552,-1.4004;2.3407,-2.6861,-1.2678;-3.3107,-.5756,1.1816;-2.4812,-.5912,1.6758;1.9221,1.2646,1.2262; 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 1612 GEPOL Volume 1056.2138 GEPOL Surface-area 793.6482 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16437022 648.66851427 -1430.83288450 -2363.58104326 932.74815876 -0.14125198 -1559.40118508 777.23681486 2.00633984 46.000030915053 46.000030915053 92.000061830106 -49.263223797195 -4.187511482094 -53.450735279289 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 -681.9872 -681.6639 -681.6534 -532.0811 -532.0329 -531.2400 -531.2199 -531.1665 -530.6210 -192.1965 -35.7467 -34.5075 -34.3699 -32.4718 -32.4578 -31.1564 -31.1343 -30.9590 -30.3737 -17.9562 -17.7031 -17.6421 -17.6000 -17.3274 -16.7582 -16.6895 -16.6710 -16.1480 -15.3829 -15.1952 -14.0104 -13.8019 -13.2452 -13.1354 -12.9807 -12.8215 -12.6355 -12.4389 -12.2641 -12.0667 -11.6533 -11.4223 -11.1669 -11.0722 -10.8957 -10.5068 3.1152 3.3161 3.8493 4.2343 4.8093 5.4859 5.7712 5.9557 5.9963 7.5929 7.7758 7.9696 8.3413 9.2642 9.5633 9.8198 10.2811 12.2057 12.6535 13.5751 14.7941 20.5932 21.5312 22.1249 22.5231 22.6738 22.8996 23.6973 23.9148 24.3563 24.8466 25.3459 25.6143 25.8801 25.9403 26.3722 26.4390 27.5468 27.6225 28.2178 28.8708 29.5533 30.3485 30.4799 30.6453 31.0340 31.3876 31.7426 31.8830 32.0713 32.3063 32.5790 32.9594 33.1402 33.6229 33.9149 34.2810 34.6222 34.8624 35.4316 35.9264 36.4221 37.1733 37.9426 38.2564 38.6341 40.4421 41.2324 42.6612 44.9290 45.7635 46.0951 46.2654 46.4098 46.5091 46.6080 47.1855 47.2761 47.4125 47.6298 47.6822 47.7010 47.8927 48.1576 48.5875 48.6205 48.8872 48.9535 49.1001 49.4048 49.9362 50.0849 51.4935 51.9117 52.5229 52.7197 53.6067 56.0505 62.2661 64.7115 64.7272 65.1480 65.4689 66.0180 67.1636 68.4151 70.3230 71.6640 71.8726 72.0746 72.4140 73.5651 76.6469 77.4585 78.3864 80.2707 82.8121 87.0233 88.7488 88.9054 270.6296 687.6457 688.0415 691.3973 693.9707 697.1382 697.2630 889.7356 890.5357 898.3278 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 0.716464 -0.423285 -0.404393 -0.394633 -0.767566 0.522519 0.544715 0.492973 0.491701 0.490039 -0.857261 0.517454 -0.882648 0.521407 0.522670 0.518730 -0.853262 0.492037 -0.853591 0.487802 -0.861870 0.485391 0.494607 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 4.2835 9.4233 9.4044 9.3946 8.7676 0.4775 0.4553 0.5070 0.5083 0.5100 8.8573 0.4825 8.8826 0.4786 0.4773 0.4813 8.8533 0.5080 8.8536 0.5122 8.8619 0.5146 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 0.7165 -0.4233 -0.4044 -0.3946 -0.7676 0.5225 0.5447 0.4930 0.4917 0.4900 -0.8573 0.5175 -0.8826 0.5214 0.5227 0.5187 -0.8533 0.4920 -0.8536 0.4878 -0.8619 0.4854 0.4946 3.6314 0.9884 0.9975 1.0049 1.8793 0.7500 0.7177 0.7424 0.7435 0.7454 1.7510 0.7220 1.7184 0.7528 0.7480 0.7547 1.7353 0.7432 1.7349 0.7541 1.7262 0.7665 0.7378 3.6314 0.9884 0.9975 1.0049 1.8793 0.7500 0.7177 0.7424 0.7435 0.7454 1.7510 0.7220 1.7184 0.7528 0.7480 0.7547 1.7353 0.7432 1.7349 0.7541 1.7262 0.7665 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 0.8181 0.9168 0.9552 0.8759 0.1292 0.2384 0.7266 0.6155 0.4726 0.7429 0.7437 0.7462 0.7200 0.5122 0.5198 0.5227 0.2325 0.2348 0.2327 0.7434 0.7370 0.7184 0 1 0 2 0 3 0 4 1 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 -0.007385233 -782.100662158159 -3.22895 2.70913 -0.51982 1.77976 -1.20103 0.57872 -4.85397 3.20778 -1.64619 1.82074 4.62795 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:.4975,-.0466,.548;-.0182,.8518,-.438;-.3774,-.0246,1.6409;.5598,-1.3263,.0104;1.8402,.3475,.9495;-1.6866,.9063,-.7269;3.0065,-.11,.3313;3.375,-2.3918,-2.3407;-4.4947,3.0987,-.1715;-3.4374,-1.483,.8832;3.889,-.473,-.1371;4.5171,-.7214,.5583;-2.6691,.8541,-.7902;-3.059,1.8115,-.6872;3.649,-1.338,-.6679;-2.9786,.2638,.0059;-3.6118,3.1667,-.5559;-3.7565,3.5244,-1.4412;3.2791,-2.5516,-1.3938;2.3315,-2.6771,-1.2588;-3.3103,-.574,1.1806;-2.4812,-.5933,1.6778;1.9183,1.2695,1.2204; 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 648.9159487306 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.025e-02 Time for diagonalization 0.005 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 0.035 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:.4975,-.0466,.548;-.0182,.8518,-.438;-.3774,-.0246,1.6409;.5598,-1.3263,.0104;1.8402,.3475,.9495;-1.6866,.9063,-.7269;3.0065,-.11,.3313;3.375,-2.3918,-2.3407;-4.4947,3.0987,-.1715;-3.4374,-1.483,.8832;3.889,-.473,-.1371;4.5171,-.7214,.5583;-2.6691,.8541,-.7902;-3.059,1.8115,-.6872;3.649,-1.338,-.6679;-2.9786,.2638,.0059;-3.6118,3.1667,-.5559;-3.7565,3.5244,-1.4412;3.2791,-2.5516,-1.3938;2.3315,-2.6771,-1.2588;-3.3103,-.574,1.1806;-2.4812,-.5933,1.6778;1.9183,1.2695,1.2204; 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 1614 GEPOL Volume 1055.8365 GEPOL Surface-area 792.6805 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16440387 648.91594873 -1431.08035260 -2364.08009683 932.99974423 -0.14094894 -1559.39197586 777.22757199 2.00635185 46.000032360911 46.000032360911 92.000064721821 -49.262289041233 -4.187445480107 -53.449734521341 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 -681.9843 -681.6707 -681.6539 -532.0894 -532.0192 -531.2354 -531.2174 -531.1674 -530.6158 -192.2044 -35.7410 -34.5021 -34.3724 -32.4759 -32.4473 -31.1661 -31.1209 -30.9614 -30.3650 -17.9511 -17.6982 -17.6476 -17.5967 -17.3261 -16.7408 -16.6931 -16.6833 -16.1432 -15.3800 -15.1925 -14.0122 -13.8031 -13.2419 -13.1324 -12.9794 -12.8197 -12.6368 -12.4304 -12.2665 -12.0669 -11.6567 -11.4203 -11.1690 -11.0660 -10.8970 -10.5025 3.1160 3.3194 3.8555 4.2342 4.8052 5.4843 5.7731 5.9641 5.9936 7.5903 7.7823 7.9684 8.3430 9.2513 9.5530 9.8358 10.2656 12.1929 12.6308 13.5670 14.7681 20.6014 21.5064 22.1197 22.5159 22.6589 22.9075 23.6993 23.9238 24.3637 24.8309 25.3452 25.6020 25.8886 25.9407 26.3764 26.4440 27.5487 27.6261 28.2224 28.8739 29.5619 30.3456 30.4692 30.6464 31.0280 31.3882 31.7472 31.8848 32.0841 32.3182 32.5767 32.9658 33.1595 33.6286 33.9073 34.2760 34.6232 34.8546 35.4184 35.9204 36.4341 37.1797 38.0168 38.2734 38.6290 40.4044 41.2791 42.6389 44.9118 45.7586 46.0879 46.2674 46.4117 46.5099 46.5949 47.1948 47.2706 47.4080 47.6417 47.6717 47.7004 47.8914 48.1412 48.5842 48.6048 48.8724 48.9309 49.1045 49.4200 49.9292 50.0830 51.4822 51.9054 52.5143 52.7207 53.5828 56.0306 62.2099 64.7145 64.7391 65.1592 65.4808 65.9911 67.0997 68.4070 70.3110 71.6564 71.9059 72.0478 72.4203 73.5545 76.6022 77.4613 78.4574 80.2794 82.7741 87.0075 88.7220 88.8757 270.5993 687.6468 688.0423 691.4190 693.9604 697.1495 697.2600 889.7235 890.5026 898.3022 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 0.718419 -0.423342 -0.404439 -0.395545 -0.768233 0.522345 0.544493 0.492770 0.491890 0.489983 -0.856845 0.517662 -0.883094 0.521566 0.522575 0.518801 -0.852966 0.492029 -0.853915 0.487594 -0.861785 0.485538 0.494497 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 4.2816 9.4233 9.4044 9.3955 8.7682 0.4777 0.4555 0.5072 0.5081 0.5100 8.8568 0.4823 8.8831 0.4784 0.4774 0.4812 8.8530 0.5080 8.8539 0.5124 8.8618 0.5145 0.5055 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 0.7184 -0.4233 -0.4044 -0.3955 -0.7682 0.5223 0.5445 0.4928 0.4919 0.4900 -0.8568 0.5177 -0.8831 0.5216 0.5226 0.5188 -0.8530 0.4920 -0.8539 0.4876 -0.8618 0.4855 0.4945 3.6288 0.9885 0.9976 1.0039 1.8783 0.7501 0.7179 0.7426 0.7433 0.7454 1.7517 0.7218 1.7178 0.7523 0.7482 0.7546 1.7357 0.7431 1.7344 0.7547 1.7264 0.7663 0.7379 3.6288 0.9885 0.9976 1.0039 1.8783 0.7501 0.7179 0.7426 0.7433 0.7454 1.7517 0.7218 1.7178 0.7523 0.7482 0.7546 1.7357 0.7431 1.7344 0.7547 1.7264 0.7663 0.7379 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.8184 0.9169 0.9531 0.8750 0.1289 0.2382 0.7267 0.6159 0.4731 0.7431 0.7435 0.7462 0.7198 0.5129 0.5189 0.5223 0.2328 0.2344 0.2328 0.7434 0.7365 0.7185 0 1 0 2 0 3 0 4 1 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 -0.007391063 -782.100663813209 -3.24655 2.70832 -0.53823 1.77927 -1.19797 0.58130 -4.71652 3.12993 -1.58659 1.77338 4.50757 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:.4975,-.0466,.548;-.0182,.8518,-.438;-.3774,-.0246,1.6409;.5598,-1.3263,.0104;1.8402,.3475,.9495;-1.6866,.9063,-.7269;3.0065,-.11,.3313;3.375,-2.3918,-2.3407;-4.4947,3.0987,-.1715;-3.4374,-1.483,.8832;3.889,-.473,-.1371;4.5171,-.7214,.5583;-2.6691,.8541,-.7902;-3.059,1.8115,-.6872;3.649,-1.338,-.6679;-2.9786,.2638,.0059;-3.6118,3.1667,-.5559;-3.7565,3.5244,-1.4412;3.2791,-2.5516,-1.3938;2.3315,-2.6771,-1.2588;-3.3103,-.574,1.1806;-2.4812,-.5933,1.6778;1.9183,1.2695,1.2204; 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 648.9159487306 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.025e-02 Time for diagonalization 0.018 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.015 sec Total time needed 0.034 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:.4975,-.0466,.548;-.0182,.8518,-.438;-.3774,-.0246,1.6409;.5598,-1.3263,.0104;1.8402,.3475,.9495;-1.6866,.9063,-.7269;3.0065,-.11,.3313;3.375,-2.3918,-2.3407;-4.4947,3.0987,-.1715;-3.4374,-1.483,.8832;3.889,-.473,-.1371;4.5171,-.7214,.5583;-2.6691,.8541,-.7902;-3.059,1.8115,-.6872;3.649,-1.338,-.6679;-2.9786,.2638,.0059;-3.6118,3.1667,-.5559;-3.7565,3.5244,-1.4412;3.2791,-2.5516,-1.3938;2.3315,-2.6771,-1.2588;-3.3103,-.574,1.1806;-2.4812,-.5933,1.6778;1.9183,1.2695,1.2204; 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 1614 GEPOL Volume 1055.8365 GEPOL Surface-area 792.6805 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16441381 648.91594873 -1431.08036254 -2364.08134183 933.00097930 -0.14095003 -1559.39277099 777.22835719 2.00635084 46.000032357990 46.000032357990 92.000064715980 -49.262308571460 -4.187446483899 -53.449755055358 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 -681.9866 -681.6700 -681.6553 -532.0861 -532.0256 -531.2408 -531.2113 -531.1690 -530.6184 -192.2082 -35.7420 -34.5032 -34.3729 -32.4755 -32.4491 -31.1650 -31.1227 -30.9613 -30.3658 -17.9519 -17.6991 -17.6478 -17.5972 -17.3269 -16.7423 -16.6920 -16.6835 -16.1441 -15.3808 -15.1930 -14.0126 -13.8035 -13.2427 -13.1330 -12.9798 -12.8204 -12.6370 -12.4313 -12.2671 -12.0675 -11.6571 -11.4205 -11.1682 -11.0675 -10.8968 -10.5035 3.1155 3.3192 3.8560 4.2338 4.8050 5.4842 5.7723 5.9651 5.9935 7.5898 7.7816 7.9682 8.3423 9.2509 9.5524 9.8349 10.2653 12.1913 12.6293 13.5658 14.7665 20.6012 21.5061 22.1192 22.5157 22.6584 22.9069 23.6991 23.9237 24.3637 24.8303 25.3451 25.6012 25.8889 25.9400 26.3761 26.4439 27.5481 27.6257 28.2222 28.8737 29.5614 30.3448 30.4687 30.6458 31.0287 31.3885 31.7466 31.8853 32.0839 32.3181 32.5763 32.9655 33.1593 33.6280 33.9070 34.2759 34.6226 34.8544 35.4177 35.9199 36.4338 37.1792 38.0163 38.2730 38.6286 40.4041 41.2789 42.6381 44.9110 45.7578 46.0874 46.2662 46.4115 46.5096 46.5944 47.1937 47.2717 47.4077 47.6407 47.6727 47.7001 47.8908 48.1409 48.5835 48.6048 48.8717 48.9303 49.1039 49.4193 49.9292 50.0823 51.4817 51.9047 52.5136 52.7204 53.5826 56.0300 62.2082 64.7134 64.7401 65.1586 65.4797 65.9898 67.0984 68.4070 70.3095 71.6557 71.9073 72.0465 72.4195 73.5534 76.6021 77.4603 78.4560 80.2796 82.7728 87.0062 88.7204 88.8745 270.5961 687.6475 688.0397 691.4206 693.9581 697.1475 697.2588 889.7219 890.5022 898.3014 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 0.718347 -0.423327 -0.404394 -0.395542 -0.768268 0.522384 0.544487 0.492793 0.491862 0.490019 -0.856762 0.517649 -0.883200 0.521551 0.522582 0.518821 -0.852870 0.492037 -0.854009 0.487599 -0.861793 0.485520 0.494514 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 4.2817 9.4233 9.4044 9.3955 8.7683 0.4776 0.4555 0.5072 0.5081 0.5100 8.8568 0.4824 8.8832 0.4784 0.4774 0.4812 8.8529 0.5080 8.8540 0.5124 8.8618 0.5145 0.5055 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 0.7183 -0.4233 -0.4044 -0.3955 -0.7683 0.5224 0.5445 0.4928 0.4919 0.4900 -0.8568 0.5176 -0.8832 0.5216 0.5226 0.5188 -0.8529 0.4920 -0.8540 0.4876 -0.8618 0.4855 0.4945 3.6288 0.9885 0.9976 1.0039 1.8782 0.7501 0.7179 0.7426 0.7433 0.7454 1.7518 0.7218 1.7177 0.7523 0.7482 0.7546 1.7358 0.7431 1.7343 0.7547 1.7264 0.7663 0.7379 3.6288 0.9885 0.9976 1.0039 1.8782 0.7501 0.7179 0.7426 0.7433 0.7454 1.7518 0.7218 1.7177 0.7523 0.7482 0.7546 1.7358 0.7431 1.7343 0.7547 1.7264 0.7663 0.7379 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8184 0.9169 0.9530 0.8750 0.1289 0.2382 0.7266 0.6159 0.4731 0.7431 0.7436 0.7462 0.7198 0.5129 0.5188 0.5223 0.2330 0.2343 0.2329 0.7434 0.7365 0.7185 0 1 0 2 0 3 0 4 1 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 -0.007391063 -782.100673750602 -3.24655 2.70819 -0.53836 1.77927 -1.19764 0.58163 -4.71652 3.12977 -1.58676 1.77368 4.50833