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:-.1705,-.2463,-.9881;.1108,-1.1313,.0671;-.6143,.9788,-.4458;.973,-.0111,-1.7436;-1.2114,-.8862,-1.7966;-2.3576,-1.3272,-1.138;3.4668,.6898,-.4356;1.6086,-1.0799,1.3454;1.5479,3.0788,1.4108;-3.9667,.515,1.3121;3.3978,.9932,.4835;2.6793,1.7645,.4984;-3.2295,-1.6152,-.597;-3.261,-1.0185,.2599;3.0133,.1836,1.0496;-3.1102,-2.536,-.3097;1.6797,2.7906,.5;.8506,2.3594,.2462;2.4248,-.8525,1.8161;2.9761,-1.641,1.7682;-3.2408,-.1181,1.409;-2.4372,.4069,1.3005;-1.4721,-.3562,-2.5579; 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 673.2326732948 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 2.020e-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 0.012 sec Total time needed 0.018 sec 1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;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:-.1705,-.2463,-.9881;.1108,-1.1313,.0671;-.6143,.9788,-.4458;.973,-.0111,-1.7436;-1.2114,-.8862,-1.7966;-2.3576,-1.3272,-1.138;3.4668,.6898,-.4356;1.6086,-1.0799,1.3454;1.5479,3.0788,1.4108;-3.9667,.515,1.3121;3.3978,.9932,.4835;2.6793,1.7645,.4984;-3.2295,-1.6152,-.597;-3.261,-1.0185,.2599;3.0133,.1836,1.0496;-3.1102,-2.536,-.3097;1.6797,2.7906,.5;.8506,2.3594,.2462;2.4248,-.8525,1.8161;2.9761,-1.641,1.7682;-3.2408,-.1181,1.409;-2.4372,.4069,1.3005;-1.4721,-.3562,-2.5579; 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 1647 GEPOL Volume 1056.4117 GEPOL Surface-area 793.1447 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16358180 673.23267329 -1455.39625509 -2411.35054647 955.95429138 -0.14869346 -1559.37973675 777.21615495 2.00636557 46.000004833563 46.000004833563 92.000009667126 -49.258951102874 -4.186848310438 -53.445799413312 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 -681.7676 -681.7054 -681.5254 -532.0906 -532.0900 -531.2730 -531.2643 -531.2476 -530.5919 -192.0923 -35.6430 -34.3950 -34.2698 -32.5090 -32.4618 -31.2546 -31.1246 -31.0157 -30.3258 -17.6933 -17.6220 -17.5969 -17.5689 -17.4663 -16.8099 -16.7717 -16.7431 -16.0285 -15.2567 -15.1485 -13.9213 -13.7872 -13.2097 -13.1299 -12.9171 -12.7989 -12.7545 -12.5765 -12.1328 -12.0753 -11.5591 -11.3591 -11.1130 -11.0563 -11.0032 -10.4472 2.7893 3.2469 4.0581 4.2718 4.6847 4.7827 5.6074 6.1846 6.2599 7.6871 8.1144 8.3102 8.4160 9.3585 9.8569 9.8669 10.2464 12.5440 12.8963 13.5418 15.0117 20.9272 21.4405 21.4489 21.9787 23.0255 23.3608 23.6152 24.1342 24.3668 24.8942 25.6572 25.7761 25.8937 25.9446 26.4289 26.9728 27.3204 27.6298 28.1145 28.7327 29.6817 30.0376 30.5001 30.9353 31.0261 31.2502 31.7015 31.8187 32.0361 32.3155 32.4499 32.6337 33.3357 33.4675 33.9809 34.2527 34.7151 35.0916 35.4724 35.9604 36.3495 36.8873 37.5658 38.3234 39.2726 40.2993 41.0322 42.9127 44.9880 46.0600 46.1696 46.2405 46.2819 46.5125 46.6385 47.1803 47.2988 47.4079 47.5521 47.5820 47.6651 48.0845 48.6149 48.8144 48.8729 49.0258 49.1766 49.3023 49.4210 49.9855 50.3909 51.3957 51.8180 51.9813 52.6907 54.4149 56.6675 62.2954 64.5586 65.3734 66.0341 66.5365 67.1226 67.2352 67.7331 68.3833 70.4754 72.0730 72.1801 72.5564 73.2945 76.2044 76.2969 79.2971 79.9589 83.2658 87.7764 88.8406 89.1121 270.5635 687.8765 688.1207 692.4308 694.2510 697.1773 697.3147 889.9050 891.0794 899.1645 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 0.708435 -0.410144 -0.415219 -0.397819 -0.773032 0.540801 0.515969 0.490768 0.493051 0.493440 -0.851410 0.524106 -0.855796 0.520659 0.523338 0.517431 -0.864897 0.489302 -0.870666 0.493369 -0.856052 0.491479 0.492888 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 4.2916 9.4101 9.4152 9.3978 8.7730 0.4592 0.4840 0.5092 0.5069 0.5066 8.8514 0.4759 8.8558 0.4793 0.4767 0.4826 8.8649 0.5107 8.8707 0.5066 8.8561 0.5085 0.5071 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 0.7084 -0.4101 -0.4152 -0.3978 -0.7730 0.5408 0.5160 0.4908 0.4931 0.4934 -0.8514 0.5241 -0.8558 0.5207 0.5233 0.5174 -0.8649 0.4893 -0.8707 0.4934 -0.8561 0.4915 0.4929 3.6499 0.9929 0.9905 1.0026 1.8751 0.7231 0.7256 0.7702 0.7429 0.7422 1.7578 0.7441 1.7538 0.7493 0.7448 0.7218 1.7228 0.7667 1.7173 0.7431 1.7324 0.7509 0.7380 3.6499 0.9929 0.9905 1.0026 1.8751 0.7231 0.7256 0.7702 0.7429 0.7422 1.7578 0.7441 1.7538 0.7493 0.7448 0.7218 1.7228 0.7667 1.7173 0.7431 1.7324 0.7509 0.7380 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8777 0.8771 0.9632 0.8558 0.2503 0.7288 0.4666 0.7176 0.6898 0.7432 0.7425 0.4999 0.4919 0.2456 0.5146 0.7198 0.2344 0.2528 0.7042 0.7432 0.7308 0 1 0 2 0 3 0 4 4 5 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 13 20 14 18 16 17 18 19 20 21 -0.007925159 -782.101397826456 -0.92753 0.05589 -0.87164 1.30410 -1.36962 -0.06552 8.04594 -6.37567 1.67027 1.88516 4.79170 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:-.1677,-.2417,-.9851;.1155,-1.119,.0764;-.6091,.9878,-.449;.9774,-.0097,-1.7408;-1.2098,-.8848,-1.7903;-2.3594,-1.3197,-1.1377;3.4841,.6871,-.428;1.6073,-1.0797,1.3434;1.5313,3.0662,1.4095;-3.963,.5174,1.3135;3.399,.9945,.4881;2.6795,1.7639,.4867;-3.2302,-1.6159,-.5965;-3.2713,-1.0162,.2568;3.0116,.1876,1.0538;-3.1065,-2.5338,-.3088;1.6718,2.7853,.4967;.8458,2.3542,.2334;2.425,-.8561,1.8139;2.9763,-1.6461,1.7572;-3.2443,-.1203,1.4097;-2.4373,.4011,1.3102;-1.4685,-.3612,-2.5583; 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 673.3977751821 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 2.019e-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 0.012 sec Total time needed 0.019 sec 1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:-.1677,-.2417,-.9851;.1155,-1.119,.0764;-.6091,.9878,-.449;.9774,-.0097,-1.7408;-1.2098,-.8848,-1.7903;-2.3594,-1.3197,-1.1377;3.4841,.6871,-.428;1.6073,-1.0797,1.3434;1.5313,3.0662,1.4095;-3.963,.5174,1.3135;3.399,.9945,.4881;2.6795,1.7639,.4867;-3.2302,-1.6159,-.5965;-3.2713,-1.0162,.2568;3.0116,.1876,1.0538;-3.1065,-2.5338,-.3088;1.6718,2.7853,.4967;.8458,2.3542,.2334;2.425,-.8561,1.8139;2.9763,-1.6461,1.7572;-3.2443,-.1203,1.4097;-2.4373,.4011,1.3102;-1.4685,-.3612,-2.5583; 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 1644 GEPOL Volume 1056.4348 GEPOL Surface-area 793.1170 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16378419 673.39777518 -1455.56155937 -2411.67305279 956.11149342 -0.14847193 -1559.37536517 777.21158098 2.00637176 46.000003498307 46.000003498307 92.000006996614 -49.258680335257 -4.186866592838 -53.445546928095 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 -681.7807 -681.7081 -681.5255 -532.0989 -532.0665 -531.2592 -531.2536 -531.2481 -530.6205 -192.1123 -35.6463 -34.4011 -34.2661 -32.5180 -32.4600 -31.2365 -31.1354 -31.0043 -30.3346 -17.7054 -17.6387 -17.6104 -17.5792 -17.4672 -16.7975 -16.7544 -16.7444 -16.0328 -15.2567 -15.1533 -13.9244 -13.7789 -13.2149 -13.1357 -12.9203 -12.7993 -12.7475 -12.5743 -12.1336 -12.0794 -11.5611 -11.3639 -11.1054 -11.0558 -10.9970 -10.4632 2.7967 3.2538 4.0626 4.2750 4.6829 4.7860 5.6195 6.1940 6.2724 7.6703 8.1309 8.3076 8.4077 9.3545 9.8697 9.8720 10.2337 12.5254 12.8695 13.5207 14.9886 20.9296 21.4447 21.4511 21.9600 23.0169 23.3682 23.6192 24.1186 24.3569 24.9024 25.6579 25.7595 25.9005 25.9556 26.4415 26.9629 27.3421 27.6446 28.1119 28.7309 29.6745 30.0649 30.5125 30.9610 31.0491 31.2780 31.7115 31.8352 32.0765 32.3122 32.4211 32.6274 33.3255 33.4654 34.0016 34.2506 34.7037 35.1205 35.4400 35.9310 36.3439 36.8824 37.5679 38.2760 39.2893 40.2617 41.0289 42.9142 44.9494 46.0709 46.1618 46.2332 46.2926 46.5119 46.6413 47.1808 47.2982 47.4150 47.5537 47.5779 47.6832 48.0770 48.6046 48.8069 48.8617 49.0450 49.1699 49.2861 49.4129 49.9893 50.4291 51.3837 51.8205 51.9685 52.7109 54.4069 56.6480 62.2928 64.6071 65.4014 66.0150 66.5326 67.0899 67.1808 67.7792 68.3862 70.4408 72.0711 72.2226 72.5630 73.3137 76.1898 76.3493 79.3324 79.9738 83.2587 87.7006 88.8200 89.1036 270.5301 687.9104 688.1328 692.4451 694.2162 697.1722 697.2982 889.8868 891.0574 899.1225 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 0.710073 -0.409779 -0.415574 -0.398490 -0.773067 0.541015 0.516211 0.490803 0.492802 0.493138 -0.850931 0.524330 -0.855893 0.520678 0.523355 0.517183 -0.866031 0.489271 -0.871488 0.493232 -0.855860 0.491552 0.493469 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 4.2899 9.4098 9.4156 9.3985 8.7731 0.4590 0.4838 0.5092 0.5072 0.5069 8.8509 0.4757 8.8559 0.4793 0.4766 0.4828 8.8660 0.5107 8.8715 0.5068 8.8559 0.5084 0.5065 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 0.7101 -0.4098 -0.4156 -0.3985 -0.7731 0.5410 0.5162 0.4908 0.4928 0.4931 -0.8509 0.5243 -0.8559 0.5207 0.5234 0.5172 -0.8660 0.4893 -0.8715 0.4932 -0.8559 0.4916 0.4935 3.6475 0.9938 0.9903 1.0017 1.8755 0.7227 0.7253 0.7704 0.7432 0.7424 1.7586 0.7442 1.7535 0.7495 0.7451 0.7220 1.7212 0.7673 1.7162 0.7432 1.7326 0.7506 0.7375 3.6475 0.9938 0.9903 1.0017 1.8755 0.7227 0.7253 0.7704 0.7432 0.7424 1.7586 0.7442 1.7535 0.7495 0.7451 0.7220 1.7212 0.7673 1.7162 0.7432 1.7326 0.7506 0.7375 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.8773 0.8754 0.9624 0.8558 0.2509 0.7283 0.4656 0.7175 0.6888 0.7435 0.7427 0.5005 0.4924 0.2448 0.5152 0.7199 0.2340 0.2525 0.7025 0.7434 0.7313 0 1 0 2 0 3 0 4 4 5 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 13 20 14 18 16 17 18 19 20 21 -0.007929725 -782.101513216489 -0.95774 0.08466 -0.87308 1.24683 -1.33436 -0.08752 8.00428 -6.37266 1.63162 1.85259 4.70892 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:-.1618,-.2292,-.9792;.1258,-1.0924,.0933;-.6033,1.0075,-.4555;.9838,-.0035,-1.7382;-1.2045,-.8812,-1.7769;-2.3522,-1.3119,-1.1291;3.5175,.6926,-.4129;1.6061,-1.0779,1.3394;1.4955,3.043,1.3977;-3.9606,.5283,1.3107;3.4017,.9974,.501;2.6734,1.7562,.4842;-3.2294,-1.6116,-.5952;-3.2747,-1.0179,.2599;3.0129,.1873,1.0563;-3.113,-2.5307,-.316;1.6559,2.7738,.4831;.8372,2.34,.2011;2.4282,-.8664,1.8093;2.9759,-1.6593,1.7318;-3.2564,-.1211,1.4137;-2.4401,.3895,1.3334;-1.4604,-.3715,-2.5573; 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 673.7433239431 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 2.008e-02 Time for diagonalization 0.019 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 0.036 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:-.1618,-.2292,-.9792;.1258,-1.0924,.0933;-.6033,1.0075,-.4555;.9838,-.0035,-1.7382;-1.2045,-.8812,-1.7769;-2.3522,-1.3119,-1.1291;3.5175,.6926,-.4129;1.6061,-1.0779,1.3394;1.4955,3.043,1.3977;-3.9606,.5283,1.3107;3.4017,.9974,.501;2.6734,1.7562,.4842;-3.2294,-1.6116,-.5952;-3.2747,-1.0179,.2599;3.0129,.1873,1.0563;-3.113,-2.5307,-.316;1.6559,2.7738,.4831;.8372,2.34,.2011;2.4282,-.8664,1.8093;2.9759,-1.6593,1.7318;-3.2564,-.1211,1.4137;-2.4401,.3895,1.3334;-1.4604,-.3715,-2.5573; 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 1637 GEPOL Volume 1056.6845 GEPOL Surface-area 793.5510 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -782.16413504 673.74332394 -1455.90745898 -2412.33509291 956.42763393 -0.14831715 -1559.37115908 777.20702405 2.00637811 46.000000789368 46.000000789368 92.000001578736 -49.258300135366 -4.186973865803 -53.445274001169 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 -681.8062 -681.7240 -681.5322 -532.1121 -532.0520 -531.2490 -531.2433 -531.2347 -530.6522 -192.1464 -35.6565 -34.4177 -34.2704 -32.5325 -32.4632 -31.2079 -31.1418 -30.9846 -30.3500 -17.7253 -17.6630 -17.6300 -17.5957 -17.4754 -16.7729 -16.7475 -16.7159 -16.0423 -15.2638 -15.1646 -13.9292 -13.7572 -13.2275 -13.1465 -12.9318 -12.8027 -12.7394 -12.5750 -12.1474 -12.0925 -11.5735 -11.3739 -11.0967 -11.0541 -10.9850 -10.4861 2.8090 3.2586 4.0756 4.2739 4.6752 4.7919 5.6332 6.2141 6.2932 7.6486 8.1401 8.3171 8.4090 9.3561 9.8739 9.8965 10.2355 12.4908 12.8339 13.4971 14.9519 20.9540 21.4379 21.4544 21.9676 23.0268 23.3702 23.6079 24.0959 24.3467 24.9074 25.6447 25.7280 25.8989 25.9715 26.4460 26.9650 27.3888 27.6685 28.1098 28.7098 29.6548 30.1078 30.5373 31.0192 31.0635 31.3066 31.7340 31.8645 32.1289 32.3108 32.3891 32.6388 33.3005 33.4674 34.0277 34.2558 34.6740 35.1474 35.4404 35.8586 36.3298 36.8568 37.5587 38.1522 39.2648 40.2346 41.0445 42.9417 44.9060 46.0670 46.1550 46.2123 46.2852 46.5018 46.6483 47.1795 47.3065 47.4250 47.5518 47.5875 47.7172 48.0595 48.5978 48.7540 48.8711 49.0416 49.1666 49.2779 49.3994 50.0181 50.4970 51.3851 51.8142 51.9612 52.7740 54.4049 56.6235 62.2750 64.6429 65.4747 66.0197 66.5453 67.0696 67.1274 67.8014 68.4641 70.3971 72.0903 72.2480 72.6007 73.3562 76.1768 76.4079 79.3185 80.0507 83.2225 87.6162 88.7758 89.0573 270.4800 687.9674 688.1539 692.5257 694.1922 697.2017 697.3201 889.8456 891.0204 899.0664 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 0.713045 -0.409202 -0.416205 -0.399309 -0.772922 0.541635 0.516920 0.490792 0.492201 0.492824 -0.850153 0.524410 -0.856395 0.520649 0.523207 0.516800 -0.868232 0.489525 -0.872738 0.492822 -0.855807 0.491692 0.494444 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 4.2870 9.4092 9.4162 9.3993 8.7729 0.4584 0.4831 0.5092 0.5078 0.5072 8.8502 0.4756 8.8564 0.4794 0.4768 0.4832 8.8682 0.5105 8.8727 0.5072 8.8558 0.5083 0.5056 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 0.7130 -0.4092 -0.4162 -0.3993 -0.7729 0.5416 0.5169 0.4908 0.4922 0.4928 -0.8502 0.5244 -0.8564 0.5206 0.5232 0.5168 -0.8682 0.4895 -0.8727 0.4928 -0.8558 0.4917 0.4944 3.6432 0.9953 0.9902 1.0006 1.8759 0.7214 0.7244 0.7709 0.7438 0.7426 1.7594 0.7446 1.7527 0.7497 0.7457 0.7224 1.7186 0.7684 1.7148 0.7436 1.7323 0.7499 0.7368 3.6432 0.9953 0.9902 1.0006 1.8759 0.7214 0.7244 0.7709 0.7438 0.7426 1.7594 0.7446 1.7527 0.7497 0.7457 0.7224 1.7186 0.7684 1.7148 0.7436 1.7323 0.7499 0.7368 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.8762 0.8717 0.9617 0.8559 0.2518 0.7273 0.4633 0.7172 0.6870 0.7442 0.7431 0.5013 0.4932 0.2442 0.5167 0.7203 0.2326 0.2523 0.6986 0.7438 0.7323 0 1 0 2 0 3 0 4 4 5 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 13 20 14 18 16 17 18 19 20 21 -0.007939901 -782.101606381382 -1.00585 0.13509 -0.87076 1.09431 -1.25165 -0.15734 7.93286 -6.37372 1.55914 1.79274 4.55677 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:-.1553,-.2144,-.9711;.1352,-1.0646,.1115;-.6013,1.0275,-.4603;.9893,.0051,-1.7339;-1.1965,-.8775,-1.7606;-2.3423,-1.303,-1.1211;3.5578,.6999,-.3926;1.6062,-1.0733,1.3309;1.4524,3.0157,1.3779;-3.9579,.5444,1.3085;3.4074,1.0038,.5174;2.6668,1.7484,.483;-3.2278,-1.6043,-.596;-3.2832,-1.0141,.2593;3.0215,.1887,1.0645;-3.1195,-2.5258,-.3219;1.6331,2.757,.4638;.8238,2.3155,.1648;2.433,-.8797,1.8019;2.9737,-1.6752,1.6991;-3.2699,-.1218,1.4207;-2.4415,.373,1.3621;-1.4476,-.3842,-2.5534; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 674.2737833851 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.991e-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 0.008 sec Total time needed 0.014 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:-.1553,-.2144,-.9711;.1352,-1.0646,.1115;-.6013,1.0275,-.4603;.9893,.0051,-1.7339;-1.1965,-.8775,-1.7606;-2.3423,-1.303,-1.1211;3.5578,.6999,-.3926;1.6062,-1.0733,1.3309;1.4524,3.0157,1.3779;-3.9579,.5444,1.3085;3.4074,1.0038,.5174;2.6668,1.7484,.483;-3.2278,-1.6043,-.596;-3.2832,-1.0141,.2593;3.0215,.1887,1.0645;-3.1195,-2.5258,-.3219;1.6331,2.757,.4638;.8238,2.3155,.1648;2.433,-.8797,1.8019;2.9737,-1.6752,1.6991;-3.2699,-.1218,1.4207;-2.4415,.373,1.3621;-1.4476,-.3842,-2.5534; 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 1631 GEPOL Volume 1056.6760 GEPOL Surface-area 793.6819 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16461522 674.27378339 -1456.43839860 -2413.35655763 956.91815903 -0.14813353 -1559.36286183 777.19824661 2.00639009 45.999997832161 45.999997832161 91.999995664322 -49.257319781800 -4.187110475802 -53.444430257603 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 -681.8459 -681.7692 -681.5405 -532.1476 -532.0350 -531.2409 -531.2058 -531.2018 -530.6817 -192.1726 -35.6804 -34.4482 -34.2923 -32.5442 -32.4459 -31.1734 -31.1255 -30.9610 -30.3761 -17.7446 -17.6731 -17.6468 -17.6085 -17.4864 -16.7488 -16.7255 -16.6832 -16.0624 -15.2854 -15.1840 -13.9325 -13.7350 -13.2479 -13.1541 -12.9547 -12.8026 -12.7259 -12.5723 -12.1766 -12.1140 -11.5993 -11.3864 -11.0802 -11.0451 -10.9670 -10.5110 2.8196 3.2543 4.0985 4.2691 4.6659 4.7982 5.6384 6.2436 6.3276 7.6313 8.1502 8.3095 8.4173 9.3418 9.8559 9.9243 10.2452 12.4596 12.8230 13.4905 14.9296 20.9846 21.4371 21.4789 21.9665 23.0379 23.3602 23.5891 24.0717 24.3319 24.9051 25.6171 25.7087 25.8904 25.9771 26.4496 26.9616 27.4440 27.6916 28.1135 28.6764 29.6395 30.1430 30.5689 31.0605 31.1161 31.3284 31.7478 31.8924 32.1908 32.3270 32.3665 32.6767 33.2728 33.4618 34.0423 34.2771 34.6370 35.1589 35.4340 35.7902 36.3151 36.8205 37.5334 38.0187 39.2568 40.2285 41.0677 42.9647 44.9002 46.0576 46.1484 46.1932 46.2494 46.5041 46.6609 47.1852 47.3231 47.4359 47.5496 47.6016 47.7504 48.0578 48.5973 48.7182 48.8596 49.0315 49.1722 49.2860 49.3753 50.0390 50.5775 51.4060 51.7916 51.9612 52.8537 54.4259 56.5997 62.2492 64.6273 65.5612 66.0755 66.6122 67.0919 67.1639 67.8011 68.4766 70.3578 72.1616 72.2047 72.7067 73.4263 76.1158 76.4260 79.2165 80.1542 83.1947 87.6054 88.7371 89.0002 270.4627 688.0016 688.2252 692.6279 694.1628 697.1805 697.3311 889.7961 890.9937 899.0355 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 0.715744 -0.408597 -0.416846 -0.399220 -0.772319 0.542356 0.517982 0.490666 0.491146 0.492552 -0.849902 0.524498 -0.857229 0.520315 0.523086 0.516616 -0.870720 0.490160 -0.873607 0.491968 -0.855730 0.491719 0.495362 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 4.2843 9.4086 9.4168 9.3992 8.7723 0.4576 0.4820 0.5093 0.5089 0.5074 8.8499 0.4755 8.8572 0.4797 0.4769 0.4834 8.8707 0.5098 8.8736 0.5080 8.8557 0.5083 0.5046 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 0.7157 -0.4086 -0.4168 -0.3992 -0.7723 0.5424 0.5180 0.4907 0.4911 0.4926 -0.8499 0.5245 -0.8572 0.5203 0.5231 0.5166 -0.8707 0.4902 -0.8736 0.4920 -0.8557 0.4917 0.4954 3.6391 0.9967 0.9904 1.0008 1.8766 0.7199 0.7232 0.7716 0.7447 0.7429 1.7598 0.7450 1.7513 0.7504 0.7464 0.7226 1.7158 0.7694 1.7139 0.7444 1.7322 0.7493 0.7360 3.6391 0.9967 0.9904 1.0008 1.8766 0.7199 0.7232 0.7716 0.7447 0.7429 1.7598 0.7450 1.7513 0.7504 0.7464 0.7226 1.7158 0.7694 1.7139 0.7444 1.7322 0.7493 0.7360 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.8747 0.8667 0.9622 0.8563 0.2532 0.7264 0.4603 0.7166 0.6849 0.7452 0.7433 0.5018 0.4940 0.2438 0.5184 0.7204 0.2314 0.2521 0.6932 0.7446 0.7333 0 1 0 2 0 3 0 4 4 5 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 13 20 14 18 16 17 18 19 20 21 -0.007954766 -782.101667502147 -1.03970 0.18576 -0.85393 0.92926 -1.15677 -0.22751 7.84629 -6.36771 1.47858 1.72255 4.37837 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:-.1493,-.2026,-.9605;.1403,-1.0406,.1316;-.6034,1.0422,-.4621;.9955,.0132,-1.7221;-1.186,-.8763,-1.7449;-2.3316,-1.2923,-1.1159;3.6022,.7152,-.3706;1.6078,-1.0631,1.3243;1.4044,2.9857,1.3542;-3.955,.5655,1.3009;3.4138,1.0129,.5351;2.6593,1.7413,.4832;-3.2261,-1.5901,-.5978;-3.2833,-1.0101,.2625;3.0308,.1873,1.0668;-3.1316,-2.5173,-.3333;1.6059,2.7359,.4428;.808,2.2828,.1278;2.442,-.8932,1.7931;2.9718,-1.6914,1.6593;-3.2862,-.1193,1.4313;-2.4435,.3549,1.3985;-1.4285,-.3994,-2.5497; 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 675.0257681818 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.976e-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 0.032 sec Total time needed 0.037 sec 1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:-.1493,-.2026,-.9605;.1403,-1.0406,.1316;-.6034,1.0422,-.4621;.9955,.0132,-1.7221;-1.186,-.8763,-1.7449;-2.3316,-1.2923,-1.1159;3.6022,.7152,-.3706;1.6078,-1.0631,1.3243;1.4044,2.9857,1.3542;-3.955,.5655,1.3009;3.4138,1.0129,.5351;2.6593,1.7413,.4832;-3.2261,-1.5901,-.5978;-3.2833,-1.0101,.2625;3.0308,.1873,1.0668;-3.1316,-2.5173,-.3333;1.6059,2.7359,.4428;.808,2.2828,.1278;2.442,-.8932,1.7931;2.9718,-1.6914,1.6593;-3.2862,-.1193,1.4313;-2.4435,.3549,1.3985;-1.4285,-.3994,-2.5497; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1625 GEPOL Volume 1056.0770 GEPOL Surface-area 793.0875 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16512312 675.02576818 -1457.19089130 -2414.80401266 957.61312136 -0.14796978 -1559.35787438 777.19275126 2.00639786 45.999996820022 45.999996820022 91.999993640043 -49.256738005253 -4.187371888269 -53.444109893522 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 -681.8664 -681.8006 -681.5700 -532.1543 -532.0177 -531.2292 -531.2040 -531.1819 -530.7085 -192.1986 -35.7119 -34.4777 -34.3272 -32.5460 -32.4213 -31.1547 -31.0970 -30.9485 -30.4115 -17.7663 -17.6682 -17.6486 -17.6103 -17.4988 -16.7375 -16.6982 -16.6678 -16.0905 -15.3147 -15.2073 -13.9348 -13.7141 -13.2743 -13.1620 -12.9794 -12.8023 -12.7135 -12.5717 -12.2061 -12.1364 -11.6273 -11.4011 -11.0709 -11.0319 -10.9582 -10.5382 2.8302 3.2482 4.1233 4.2629 4.6584 4.8050 5.6390 6.2663 6.3757 7.6158 8.1481 8.3011 8.4309 9.3412 9.8321 9.9753 10.2539 12.4332 12.8217 13.4964 14.9354 21.0168 21.4312 21.5118 21.9750 23.0521 23.3414 23.5621 24.0516 24.3226 24.9062 25.5916 25.6907 25.8714 25.9797 26.4507 26.9532 27.4998 27.7009 28.1051 28.6530 29.6241 30.1721 30.5918 31.0524 31.2296 31.3370 31.7471 31.9150 32.2269 32.3069 32.3787 32.7414 33.2550 33.4713 34.0430 34.3066 34.6222 35.1651 35.4489 35.7235 36.3086 36.7618 37.5174 37.8887 39.2456 40.2413 41.0888 42.9704 44.9090 46.0607 46.1464 46.1859 46.2241 46.5098 46.6913 47.1866 47.3358 47.4348 47.5398 47.6252 47.7708 48.0654 48.5949 48.7010 48.8491 49.0336 49.1936 49.2888 49.3534 50.0636 50.6537 51.4270 51.7605 51.9732 52.9372 54.4855 56.6017 62.2339 64.5797 65.6239 66.1356 66.7466 67.1953 67.2239 67.8339 68.4902 70.3336 72.1299 72.2597 72.8837 73.5049 76.0268 76.4037 79.0956 80.2663 83.1862 87.6454 88.7220 88.9676 270.4754 687.9933 688.3396 692.7296 694.1621 697.1900 697.3594 889.7786 890.9896 899.0473 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 0.716406 -0.407596 -0.416917 -0.398163 -0.771339 0.543088 0.518591 0.490869 0.490213 0.492244 -0.849061 0.524363 -0.857981 0.519848 0.522788 0.516446 -0.874025 0.491339 -0.874873 0.491553 -0.855605 0.491566 0.496247 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 4.2836 9.4076 9.4169 9.3982 8.7713 0.4569 0.4814 0.5091 0.5098 0.5078 8.8491 0.4756 8.8580 0.4802 0.4772 0.4836 8.8740 0.5087 8.8749 0.5084 8.8556 0.5084 0.5038 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 0.7164 -0.4076 -0.4169 -0.3982 -0.7713 0.5431 0.5186 0.4909 0.4902 0.4922 -0.8491 0.5244 -0.8580 0.5198 0.5228 0.5164 -0.8740 0.4913 -0.8749 0.4916 -0.8556 0.4916 0.4962 3.6377 0.9985 0.9915 1.0022 1.8778 0.7184 0.7224 0.7720 0.7456 0.7432 1.7609 0.7456 1.7501 0.7511 0.7470 0.7228 1.7121 0.7700 1.7126 0.7448 1.7320 0.7489 0.7352 3.6377 0.9985 0.9915 1.0022 1.8778 0.7184 0.7224 0.7720 0.7456 0.7432 1.7609 0.7456 1.7501 0.7511 0.7470 0.7228 1.7121 0.7700 1.7126 0.7448 1.7320 0.7489 0.7352 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.8739 0.8618 0.9639 0.8569 0.2548 0.7255 0.4571 0.7164 0.6827 0.7462 0.7436 0.5026 0.4948 0.2434 0.5204 0.7205 0.2300 0.2521 0.6868 0.7451 0.7343 0 1 0 2 0 3 0 4 4 5 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 13 20 14 18 16 17 18 19 20 21 -0.007974745 -782.101682836265 -1.05173 0.23004 -0.82169 0.78743 -1.08353 -0.29610 7.71946 -6.34504 1.37442 1.62846 4.13921 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:-.1492,-.2051,-.9572;.1358,-1.044,.1347;-.6069,1.0379,-.4593;.9966,.0122,-1.7145;-1.1823,-.8788,-1.7454;-2.3283,-1.2913,-1.1175;3.5982,.7203,-.3688;1.6104,-1.0595,1.3238;1.3988,2.9833,1.3483;-3.9547,.5654,1.3024;3.4146,1.0164,.5352;2.6577,1.7414,.4865;-3.2261,-1.5829,-.6011;-3.2828,-1.0044,.2602;3.0373,.1886,1.0685;-3.1368,-2.5113,-.3359;1.6006,2.7304,.4395;.805,2.2722,.1269;2.4466,-.8942,1.7894;2.9729,-1.6916,1.6512;-3.2852,-.1176,1.4347;-2.4448,.3566,1.4034;-1.4199,-.4029,-2.5507; 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 675.4117488380 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.972e-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 0.009 sec Total time needed 0.016 sec 1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:-.1492,-.2051,-.9572;.1358,-1.044,.1347;-.6069,1.0379,-.4593;.9966,.0122,-1.7145;-1.1823,-.8788,-1.7454;-2.3283,-1.2913,-1.1175;3.5982,.7203,-.3688;1.6104,-1.0595,1.3238;1.3988,2.9833,1.3483;-3.9547,.5654,1.3024;3.4146,1.0164,.5352;2.6577,1.7414,.4865;-3.2261,-1.5829,-.6011;-3.2828,-1.0044,.2602;3.0373,.1886,1.0685;-3.1368,-2.5113,-.3359;1.6006,2.7304,.4395;.805,2.2722,.1269;2.4466,-.8942,1.7894;2.9729,-1.6916,1.6512;-3.2852,-.1176,1.4347;-2.4448,.3566,1.4034;-1.4199,-.4029,-2.5507; 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 1624 GEPOL Volume 1055.5207 GEPOL Surface-area 792.2322 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16524548 675.41174884 -1457.57699432 -2415.55071669 957.97372237 -0.14785252 -1559.39093804 777.22569256 2.00635536 45.999994734288 45.999994734288 91.999989468577 -49.260519265669 -4.187717262477 -53.448236528146 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 -681.8643 -681.8002 -681.5776 -532.1598 -532.0317 -531.2399 -531.2085 -531.1774 -530.7001 -192.1946 -35.7213 -34.4822 -34.3384 -32.5698 -32.4223 -31.1716 -31.1157 -30.9655 -30.4217 -17.7688 -17.6861 -17.6433 -17.6230 -17.5096 -16.7531 -16.7195 -16.6881 -16.0986 -15.3232 -15.2149 -13.9413 -13.7275 -13.2818 -13.1677 -12.9843 -12.8094 -12.7182 -12.5762 -12.2100 -12.1407 -11.6310 -11.4044 -11.0751 -11.0389 -10.9647 -10.5395 2.8383 3.2561 4.1346 4.2702 4.6762 4.8153 5.6511 6.2750 6.3969 7.6235 8.1502 8.3041 8.4382 9.3376 9.8373 9.9937 10.2634 12.4405 12.8352 13.5144 14.9629 20.9960 21.4219 21.5243 21.9790 23.0641 23.3394 23.5575 24.0546 24.3286 24.9198 25.5997 25.7088 25.8792 25.9805 26.4614 26.9507 27.5072 27.6980 28.1076 28.6712 29.6255 30.1690 30.5980 31.0472 31.2487 31.3305 31.7517 31.9154 32.2154 32.3258 32.3869 32.7518 33.2611 33.4734 34.0331 34.3128 34.6389 35.1709 35.4474 35.7321 36.3194 36.7572 37.5250 37.8888 39.2474 40.2656 41.0924 42.9908 44.9314 46.0688 46.1315 46.1735 46.2284 46.5108 46.6919 47.1773 47.3276 47.4231 47.5324 47.6124 47.7504 48.0725 48.6047 48.7235 48.8665 49.0334 49.1979 49.2796 49.3445 50.0523 50.6729 51.4360 51.7519 51.9766 52.9621 54.5182 56.6193 62.2443 64.6110 65.6640 66.1862 66.8132 67.2452 67.2558 67.9010 68.4834 70.3575 72.1904 72.3049 72.9481 73.5184 76.0730 76.3699 79.1121 80.2716 83.2049 87.7068 88.7455 88.9944 270.5029 687.9895 688.3699 692.7453 694.1650 697.1638 697.3579 889.7963 891.0161 899.0892 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 0.714789 -0.407327 -0.416487 -0.397174 -0.770867 0.543350 0.518233 0.491049 0.490075 0.492310 -0.849093 0.524401 -0.858282 0.519904 0.523082 0.516604 -0.874395 0.491608 -0.874927 0.491557 -0.856033 0.491494 0.496128 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 4.2852 9.4073 9.4165 9.3972 8.7709 0.4566 0.4818 0.5090 0.5099 0.5077 8.8491 0.4756 8.8583 0.4801 0.4769 0.4834 8.8744 0.5084 8.8749 0.5084 8.8560 0.5085 0.5039 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 0.7148 -0.4073 -0.4165 -0.3972 -0.7709 0.5434 0.5182 0.4910 0.4901 0.4923 -0.8491 0.5244 -0.8583 0.5199 0.5231 0.5166 -0.8744 0.4916 -0.8749 0.4916 -0.8560 0.4915 0.4961 3.6398 0.9987 0.9921 1.0035 1.8782 0.7181 0.7227 0.7718 0.7456 0.7431 1.7609 0.7456 1.7498 0.7511 0.7467 0.7227 1.7116 0.7700 1.7126 0.7447 1.7315 0.7490 0.7353 3.6398 0.9987 0.9921 1.0035 1.8782 0.7181 0.7227 0.7718 0.7456 0.7431 1.7609 0.7456 1.7498 0.7511 0.7467 0.7227 1.7116 0.7700 1.7126 0.7447 1.7315 0.7490 0.7353 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.8744 0.8618 0.9651 0.8570 0.2551 0.7256 0.4563 0.7168 0.6827 0.7463 0.7435 0.5025 0.4946 0.2436 0.5209 0.7203 0.2295 0.2520 0.6860 0.7451 0.7344 0 1 0 2 0 3 0 4 4 5 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 13 20 14 18 16 17 18 19 20 21 -0.007982959 -782.101727541552 -1.04086 0.22235 -0.81851 0.81094 -1.10025 -0.28932 7.68735 -6.32083 1.36651 1.61896 4.11506 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:-.1498,-.2091,-.9543;.1321,-1.0481,.1383;-.6084,1.0335,-.457;.9966,.0087,-1.7091;-1.1804,-.8826,-1.7459;-2.33,-1.2884,-1.1214;3.6044,.7272,-.3677;1.6124,-1.0583,1.326;1.3923,2.9787,1.3484;-3.9531,.5681,1.3034;3.4145,1.0196,.537;2.6564,1.7432,.4853;-3.228,-1.5774,-.6038;-3.2829,-.9998,.2579;3.0361,.1881,1.0648;-3.1392,-2.5054,-.3377;1.5964,2.7271,.4396;.8026,2.2669,.1248;2.4503,-.894,1.7874;2.9764,-1.69,1.6447;-3.285,-.1158,1.4365;-2.4435,.3565,1.4104;-1.4126,-.4077,-2.5532; 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 675.5628490371 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.974e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.014 sec Total time needed 0.020 sec 1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:-.1498,-.2091,-.9543;.1321,-1.0481,.1383;-.6084,1.0335,-.457;.9966,.0087,-1.7091;-1.1804,-.8826,-1.7459;-2.33,-1.2884,-1.1214;3.6044,.7272,-.3677;1.6124,-1.0583,1.326;1.3923,2.9787,1.3484;-3.9531,.5681,1.3034;3.4145,1.0196,.537;2.6564,1.7432,.4853;-3.228,-1.5774,-.6038;-3.2829,-.9998,.2579;3.0361,.1881,1.0648;-3.1392,-2.5054,-.3377;1.5964,2.7271,.4396;.8026,2.2669,.1248;2.4503,-.894,1.7874;2.9764,-1.69,1.6447;-3.285,-.1158,1.4365;-2.4435,.3565,1.4104;-1.4126,-.4077,-2.5532; 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 1055.4163 GEPOL Surface-area 792.0290 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16519204 675.56284904 -1457.72804108 -2415.84206192 958.11402084 -0.14779062 -1559.39041423 777.22522219 2.00635591 45.999993899996 45.999993899996 91.999987799992 -49.260919462818 -4.187799730212 -53.448719193029 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 -681.8599 -681.8039 -681.5791 -532.1205 -532.0380 -531.2213 -531.2164 -531.1728 -530.6967 -192.1893 -35.7247 -34.4825 -34.3434 -32.5512 -32.4272 -31.1792 -31.1078 -30.9653 -30.4224 -17.7666 -17.6686 -17.6386 -17.6159 -17.5134 -16.7568 -16.7175 -16.6963 -16.1007 -15.3257 -15.2178 -13.9432 -13.7215 -13.2826 -13.1654 -12.9853 -12.8028 -12.7170 -12.5774 -12.2102 -12.1412 -11.6316 -11.4029 -11.0746 -11.0330 -10.9643 -10.5396 2.8411 3.2594 4.1378 4.2727 4.6763 4.8180 5.6574 6.2761 6.4010 7.6279 8.1461 8.3153 8.4387 9.3436 9.8537 10.0032 10.2580 12.4409 12.8399 13.5223 14.9776 20.9973 21.4215 21.5326 21.9683 23.0654 23.3471 23.5591 24.0600 24.3355 24.9213 25.6013 25.7146 25.8773 25.9864 26.4676 26.9478 27.5104 27.6968 28.1001 28.6887 29.6270 30.1721 30.6073 31.0553 31.2528 31.3313 31.7497 31.9211 32.2074 32.3169 32.3885 32.7564 33.2645 33.4791 34.0288 34.3136 34.6440 35.1678 35.4439 35.7267 36.3242 36.7379 37.5291 37.8799 39.2543 40.2754 41.0948 42.9964 44.9359 46.0749 46.1417 46.1839 46.2376 46.5139 46.6946 47.1817 47.3274 47.4197 47.5323 47.6163 47.7433 48.0820 48.6063 48.7330 48.8838 49.0452 49.2089 49.2864 49.3532 50.0449 50.6874 51.4401 51.7540 51.9862 52.9681 54.5364 56.6274 62.2452 64.6205 65.6812 66.1903 66.8379 67.2555 67.2749 67.9084 68.4772 70.3649 72.2068 72.3194 72.9572 73.5206 76.0889 76.3620 79.1674 80.2708 83.2164 87.7292 88.7500 89.0198 270.5177 687.9943 688.3882 692.7605 694.1722 697.2142 697.3574 889.8065 891.0280 899.1044 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 0.714206 -0.407314 -0.416367 -0.396800 -0.770815 0.543387 0.518102 0.491101 0.490109 0.492170 -0.849073 0.524204 -0.858193 0.519891 0.523026 0.516581 -0.874425 0.491657 -0.874621 0.491618 -0.855921 0.491352 0.496122 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 4.2858 9.4073 9.4164 9.3968 8.7708 0.4566 0.4819 0.5089 0.5099 0.5078 8.8491 0.4758 8.8582 0.4801 0.4770 0.4834 8.8744 0.5083 8.8746 0.5084 8.8559 0.5086 0.5039 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 0.7142 -0.4073 -0.4164 -0.3968 -0.7708 0.5434 0.5181 0.4911 0.4901 0.4922 -0.8491 0.5242 -0.8582 0.5199 0.5230 0.5166 -0.8744 0.4917 -0.8746 0.4916 -0.8559 0.4914 0.4961 3.6406 0.9987 0.9923 1.0039 1.8783 0.7180 0.7228 0.7718 0.7456 0.7432 1.7607 0.7458 1.7499 0.7512 0.7466 0.7227 1.7116 0.7700 1.7130 0.7447 1.7315 0.7491 0.7353 3.6406 0.9987 0.9923 1.0039 1.8783 0.7180 0.7228 0.7718 0.7456 0.7432 1.7607 0.7458 1.7499 0.7512 0.7466 0.7227 1.7116 0.7700 1.7130 0.7447 1.7315 0.7491 0.7353 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8747 0.8617 0.9656 0.8569 0.2554 0.7256 0.4561 0.7170 0.6829 0.7463 0.7437 0.5025 0.4942 0.2438 0.5212 0.7204 0.2293 0.2522 0.6856 0.7450 0.7346 0 1 0 2 0 3 0 4 4 5 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 13 20 14 18 16 17 18 19 20 21 -0.007985763 -782.101656976055 -1.02414 0.21752 -0.80663 0.84689 -1.12421 -0.27732 7.65219 -6.30229 1.34989 1.59680 4.05874 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:-.1527,-.2216,-.9559;.128,-1.0658,.1329;-.6087,1.0187,-.4524;.9932,-.0003,-1.7099;-1.183,-.8902,-1.7534;-2.3371,-1.2894,-1.1282;3.5868,.7251,-.376;1.6176,-1.0592,1.3287;1.4058,2.9883,1.3598;-3.9524,.5648,1.308;3.4119,1.0207,.5308;2.6571,1.7493,.4835;-3.2332,-1.5741,-.6071;-3.2812,-.9962,.2547;3.0353,.1925,1.0666;-3.1421,-2.5004,-.338;1.601,2.7316,.4501;.8035,2.2742,.1426;2.4538,-.8878,1.7886;2.9842,-1.6819,1.6526;-3.2778,-.1132,1.4339;-2.4401,.3651,1.4008;-1.4125,-.4092,-2.5581; 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 675.3401247455 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.982e-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 0.012 sec Total time needed 0.019 sec 1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:-.1527,-.2216,-.9559;.128,-1.0658,.1329;-.6087,1.0187,-.4524;.9932,-.0003,-1.7099;-1.183,-.8902,-1.7534;-2.3371,-1.2894,-1.1282;3.5868,.7251,-.376;1.6176,-1.0592,1.3287;1.4058,2.9883,1.3598;-3.9524,.5648,1.308;3.4119,1.0207,.5308;2.6571,1.7493,.4835;-3.2332,-1.5741,-.6071;-3.2812,-.9962,.2547;3.0353,.1925,1.0666;-3.1421,-2.5004,-.338;1.601,2.7316,.4501;.8035,2.2742,.1426;2.4538,-.8878,1.7886;2.9842,-1.6819,1.6526;-3.2778,-.1132,1.4339;-2.4401,.3651,1.4008;-1.4125,-.4092,-2.5581; 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 1622 GEPOL Volume 1055.7428 GEPOL Surface-area 792.2416 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16512553 675.34012475 -1457.50525028 -2415.41128072 957.90603045 -0.14779479 -1559.39598809 777.23086256 2.00634852 45.999992073010 45.999992073010 91.999984146019 -49.261417893947 -4.187753181955 -53.449171075903 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 -681.8514 -681.7894 -681.5691 -532.1276 -532.0378 -531.2230 -531.2141 -531.1868 -530.6926 -192.1744 -35.7158 -34.4712 -34.3335 -32.5463 -32.4403 -31.1938 -31.1124 -30.9740 -30.4111 -17.7541 -17.6600 -17.6325 -17.6176 -17.5105 -16.7683 -16.7281 -16.7107 -16.0916 -15.3158 -15.2124 -13.9457 -13.7364 -13.2720 -13.1626 -12.9778 -12.8010 -12.7247 -12.5806 -12.1978 -12.1338 -11.6207 -11.3971 -11.0777 -11.0346 -10.9706 -10.5308 2.8361 3.2626 4.1286 4.2757 4.6801 4.8164 5.6593 6.2652 6.3853 7.6371 8.1398 8.3233 8.4344 9.3499 9.8772 9.9989 10.2486 12.4510 12.8380 13.5268 14.9873 20.9691 21.4158 21.5232 21.9579 23.0486 23.3617 23.5724 24.0822 24.3469 24.9246 25.6066 25.7271 25.8848 25.9873 26.4670 26.9378 27.4938 27.6907 28.0921 28.7207 29.6283 30.1720 30.6006 31.0595 31.2017 31.3228 31.7501 31.9110 32.1824 32.3253 32.3842 32.7262 33.2771 33.4799 34.0183 34.2995 34.6466 35.1571 35.4363 35.7500 36.3323 36.7474 37.5352 37.9339 39.2548 40.2805 41.0899 43.0107 44.9320 46.0773 46.1464 46.1913 46.2625 46.5116 46.6920 47.1835 47.3207 47.4169 47.5332 47.6109 47.7258 48.0854 48.6028 48.7453 48.9097 49.0533 49.2041 49.2794 49.3626 50.0273 50.6757 51.4297 51.7641 51.9942 52.9392 54.5228 56.6348 62.2440 64.6375 65.6767 66.1734 66.7979 67.2098 67.2459 67.8936 68.4790 70.3763 72.2388 72.2817 72.8821 73.4796 76.1585 76.3627 79.2758 80.2336 83.2264 87.7309 88.7567 89.0723 270.5197 687.9974 688.3448 692.7251 694.1805 697.2060 697.3567 889.8271 891.0403 899.1127 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 0.713421 -0.407637 -0.416036 -0.396594 -0.771514 0.542958 0.517603 0.491257 0.490653 0.492068 -0.849968 0.524331 -0.857376 0.519834 0.523133 0.516483 -0.873324 0.491410 -0.873850 0.492012 -0.856014 0.491261 0.495890 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 4.2866 9.4076 9.4160 9.3966 8.7715 0.4570 0.4824 0.5087 0.5093 0.5079 8.8500 0.4757 8.8574 0.4802 0.4769 0.4835 8.8733 0.5086 8.8739 0.5080 8.8560 0.5087 0.5041 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 0.7134 -0.4076 -0.4160 -0.3966 -0.7715 0.5430 0.5176 0.4913 0.4907 0.4921 -0.8500 0.5243 -0.8574 0.5198 0.5231 0.5165 -0.8733 0.4914 -0.8739 0.4920 -0.8560 0.4913 0.4959 3.6419 0.9981 0.9923 1.0040 1.8777 0.7188 0.7233 0.7714 0.7452 0.7433 1.7595 0.7453 1.7510 0.7513 0.7462 0.7227 1.7127 0.7697 1.7139 0.7443 1.7314 0.7495 0.7355 3.6419 0.9981 0.9923 1.0040 1.8777 0.7188 0.7233 0.7714 0.7452 0.7433 1.7595 0.7453 1.7510 0.7513 0.7462 0.7227 1.7127 0.7697 1.7139 0.7443 1.7314 0.7495 0.7355 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.8757 0.8638 0.9657 0.8558 0.2556 0.7259 0.4568 0.7173 0.6839 0.7457 0.7437 0.5017 0.4934 0.2441 0.5213 0.7206 0.2294 0.2526 0.6878 0.7446 0.7343 0 1 0 2 0 3 0 4 4 5 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 13 20 14 18 16 17 18 19 20 21 -0.007979426 -782.101783956165 -1.00492 0.19604 -0.80888 0.97142 -1.20027 -0.22885 7.67356 -6.29337 1.38020 1.61604 4.10766 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:-.1513,-.2235,-.9532;.1289,-1.0653,.1376;-.6098,1.0171,-.4517;.9952,-.0017,-1.7061;-1.1802,-.8942,-1.7513;-2.3354,-1.2877,-1.1275;3.5884,.7288,-.3737;1.6203,-1.056,1.3296;1.3969,2.9854,1.3571;-3.9498,.5701,1.3088;3.4126,1.0246,.5325;2.6534,1.7491,.4856;-3.2359,-1.5678,-.6101;-3.2839,-.9918,.2524;3.0405,.1951,1.0699;-3.1511,-2.4952,-.342;1.5942,2.7277,.4479;.7985,2.2671,.1401;2.4603,-.8901,1.7859;2.9883,-1.6854,1.6404;-3.2788,-.1116,1.4353;-2.4384,.363,1.4066;-1.4056,-.4166,-2.5597; 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 675.4016020611 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.978e-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 0.048 sec Total time needed 0.054 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:-.1513,-.2235,-.9532;.1289,-1.0653,.1376;-.6098,1.0171,-.4517;.9952,-.0017,-1.7061;-1.1802,-.8942,-1.7513;-2.3354,-1.2877,-1.1275;3.5884,.7288,-.3737;1.6203,-1.056,1.3296;1.3969,2.9854,1.3571;-3.9498,.5701,1.3088;3.4126,1.0246,.5325;2.6534,1.7491,.4856;-3.2359,-1.5678,-.6101;-3.2839,-.9918,.2524;3.0405,.1951,1.0699;-3.1511,-2.4952,-.342;1.5942,2.7277,.4479;.7985,2.2671,.1401;2.4603,-.8901,1.7859;2.9883,-1.6854,1.6404;-3.2788,-.1116,1.4353;-2.4384,.363,1.4066;-1.4056,-.4166,-2.5597; 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 1622 GEPOL Volume 1055.6897 GEPOL Surface-area 792.0077 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -782.16520430 675.40160206 -1457.56680636 -2415.52816861 957.96136224 -0.14775254 -1559.38843555 777.22323125 2.00635850 45.999990935867 45.999990935867 91.999981871734 -49.260478229875 -4.187713274520 -53.448191504395 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 -681.8538 -681.7915 -681.5744 -532.1266 -532.0388 -531.2239 -531.2166 -531.1869 -530.6959 -192.1815 -35.7188 -34.4738 -34.3379 -32.5441 -32.4380 -31.1858 -31.1066 -30.9685 -30.4117 -17.7541 -17.6594 -17.6300 -17.6140 -17.5103 -16.7643 -16.7218 -16.7038 -16.0926 -15.3186 -15.2146 -13.9468 -13.7365 -13.2750 -13.1633 -12.9808 -12.8006 -12.7226 -12.5793 -12.2011 -12.1366 -11.6244 -11.3986 -11.0743 -11.0320 -10.9688 -10.5346 2.8352 3.2614 4.1274 4.2720 4.6795 4.8158 5.6583 6.2610 6.3933 7.6311 8.1358 8.3206 8.4306 9.3448 9.8733 10.0056 10.2551 12.4433 12.8290 13.5264 14.9846 20.9638 21.4123 21.5316 21.9612 23.0526 23.3606 23.5692 24.0812 24.3445 24.9266 25.6003 25.7163 25.8808 25.9855 26.4632 26.9340 27.5056 27.6921 28.0884 28.7208 29.6189 30.1770 30.5957 31.0537 31.2162 31.3232 31.7463 31.9131 32.1820 32.3280 32.3853 32.7337 33.2783 33.4793 34.0129 34.3007 34.6525 35.1533 35.4348 35.7468 36.3355 36.7391 37.5325 37.9189 39.2431 40.2863 41.0887 43.0166 44.9280 46.0805 46.1497 46.1905 46.2583 46.5080 46.6949 47.1849 47.3236 47.4181 47.5306 47.6139 47.7276 48.0866 48.6036 48.7397 48.9069 49.0519 49.2056 49.2754 49.3567 50.0250 50.6847 51.4274 51.7567 51.9962 52.9561 54.5280 56.6345 62.2289 64.6289 65.6749 66.1697 66.8034 67.1861 67.2543 67.8891 68.4812 70.3680 72.2251 72.2674 72.8988 73.4592 76.1707 76.3555 79.2527 80.2392 83.2160 87.7314 88.7491 89.0690 270.5049 687.9925 688.3595 692.7368 694.1733 697.1937 697.3641 889.8235 891.0379 899.1132 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 0.713908 -0.407568 -0.416086 -0.396525 -0.771478 0.543158 0.517514 0.491267 0.490660 0.492045 -0.850032 0.524356 -0.857566 0.519727 0.523086 0.516448 -0.873734 0.491574 -0.873955 0.492116 -0.856147 0.491202 0.496032 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 4.2861 9.4076 9.4161 9.3965 8.7715 0.4568 0.4825 0.5087 0.5093 0.5080 8.8500 0.4756 8.8576 0.4803 0.4769 0.4836 8.8737 0.5084 8.8740 0.5079 8.8561 0.5088 0.5040 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 0.7139 -0.4076 -0.4161 -0.3965 -0.7715 0.5432 0.5175 0.4913 0.4907 0.4920 -0.8500 0.5244 -0.8576 0.5197 0.5231 0.5164 -0.8737 0.4916 -0.8740 0.4921 -0.8561 0.4912 0.4960 3.6412 0.9983 0.9924 1.0042 1.8778 0.7185 0.7234 0.7714 0.7452 0.7433 1.7595 0.7452 1.7508 0.7515 0.7463 0.7227 1.7123 0.7697 1.7139 0.7442 1.7311 0.7495 0.7354 3.6412 0.9983 0.9924 1.0042 1.8778 0.7185 0.7234 0.7714 0.7452 0.7433 1.7595 0.7452 1.7508 0.7515 0.7463 0.7227 1.7123 0.7697 1.7139 0.7442 1.7311 0.7495 0.7354 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.8757 0.8630 0.9657 0.8556 0.2560 0.7258 0.4560 0.7174 0.6837 0.7457 0.7438 0.5014 0.4934 0.2443 0.5218 0.7207 0.2291 0.2527 0.6869 0.7445 0.7344 0 1 0 2 0 3 0 4 4 5 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 13 20 14 18 16 17 18 19 20 21 -0.007982417 -782.101794178713 -1.01209 0.20189 -0.81021 0.97996 -1.20862 -0.22866 7.64638 -6.27962 1.36675 1.60522 4.08015 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:-.1513,-.2235,-.9532;.1289,-1.0653,.1376;-.6098,1.0171,-.4517;.9952,-.0017,-1.7061;-1.1802,-.8942,-1.7513;-2.3354,-1.2877,-1.1275;3.5884,.7288,-.3737;1.6203,-1.056,1.3296;1.3969,2.9854,1.3571;-3.9498,.5701,1.3088;3.4126,1.0246,.5325;2.6534,1.7491,.4856;-3.2359,-1.5678,-.6101;-3.2839,-.9918,.2524;3.0405,.1951,1.0699;-3.1511,-2.4952,-.342;1.5942,2.7277,.4479;.7985,2.2671,.1401;2.4603,-.8901,1.7859;2.9883,-1.6854,1.6404;-3.2788,-.1116,1.4353;-2.4384,.363,1.4066;-1.4056,-.4166,-2.5597; 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 675.4016020611 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.978e-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:-.1513,-.2235,-.9532;.1289,-1.0653,.1376;-.6098,1.0171,-.4517;.9952,-.0017,-1.7061;-1.1802,-.8942,-1.7513;-2.3354,-1.2877,-1.1275;3.5884,.7288,-.3737;1.6203,-1.056,1.3296;1.3969,2.9854,1.3571;-3.9498,.5701,1.3088;3.4126,1.0246,.5325;2.6534,1.7491,.4856;-3.2359,-1.5678,-.6101;-3.2839,-.9918,.2524;3.0405,.1951,1.0699;-3.1511,-2.4952,-.342;1.5942,2.7277,.4479;.7985,2.2671,.1401;2.4603,-.8901,1.7859;2.9883,-1.6854,1.6404;-3.2788,-.1116,1.4353;-2.4384,.363,1.4066;-1.4056,-.4166,-2.5597; 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 1622 GEPOL Volume 1055.6897 GEPOL Surface-area 792.0077 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -782.16522457 675.40160206 -1457.56682663 -2415.52923834 957.96241171 -0.14775226 -1559.38984006 777.22461549 2.00635673 45.999990936074 45.999990936074 91.999981872149 -49.260516040468 -4.187714589144 -53.448230629612 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 -681.8544 -681.7920 -681.5745 -532.1267 -532.0409 -531.2257 -531.2215 -531.1865 -530.6990 -192.1821 -35.7192 -34.4742 -34.3382 -32.5441 -32.4388 -31.1871 -31.1074 -30.9693 -30.4134 -17.7550 -17.6596 -17.6304 -17.6141 -17.5112 -16.7648 -16.7224 -16.7049 -16.0933 -15.3189 -15.2152 -13.9477 -13.7369 -13.2755 -13.1640 -12.9811 -12.8009 -12.7230 -12.5801 -12.2014 -12.1370 -11.6247 -11.3995 -11.0752 -11.0328 -10.9695 -10.5358 2.8349 3.2610 4.1269 4.2714 4.6792 4.8155 5.6579 6.2602 6.3933 7.6306 8.1354 8.3204 8.4302 9.3443 9.8731 10.0052 10.2542 12.4427 12.8283 13.5258 14.9842 20.9636 21.4121 21.5311 21.9609 23.0523 23.3603 23.5688 24.0808 24.3440 24.9261 25.5999 25.7153 25.8804 25.9849 26.4626 26.9336 27.5050 27.6919 28.0877 28.7205 29.6184 30.1766 30.5953 31.0532 31.2157 31.3228 31.7456 31.9125 32.1815 32.3277 32.3844 32.7333 33.2780 33.4789 34.0126 34.3003 34.6523 35.1529 35.4344 35.7464 36.3352 36.7387 37.5324 37.9185 39.2425 40.2857 41.0881 43.0162 44.9274 46.0802 46.1496 46.1904 46.2580 46.5073 46.6944 47.1845 47.3231 47.4171 47.5303 47.6135 47.7265 48.0860 48.6028 48.7386 48.9066 49.0516 49.2051 49.2750 49.3560 50.0243 50.6843 51.4265 51.7563 51.9953 52.9557 54.5277 56.6340 62.2280 64.6284 65.6743 66.1691 66.8028 67.1851 67.2537 67.8890 68.4807 70.3672 72.2246 72.2663 72.8988 73.4581 76.1705 76.3549 79.2526 80.2380 83.2150 87.7309 88.7487 89.0686 270.5043 687.9908 688.3582 692.7348 694.1709 697.1929 697.3621 889.8231 891.0377 899.1128 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 0.713936 -0.407560 -0.416084 -0.396514 -0.771521 0.543160 0.517517 0.491305 0.490649 0.492043 -0.850036 0.524340 -0.857584 0.519729 0.523114 0.516460 -0.873739 0.491594 -0.874030 0.492120 -0.856170 0.491212 0.496058 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 4.2861 9.4076 9.4161 9.3965 8.7715 0.4568 0.4825 0.5087 0.5094 0.5080 8.8500 0.4757 8.8576 0.4803 0.4769 0.4835 8.8737 0.5084 8.8740 0.5079 8.8562 0.5088 0.5039 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 0.7139 -0.4076 -0.4161 -0.3965 -0.7715 0.5432 0.5175 0.4913 0.4906 0.4920 -0.8500 0.5243 -0.8576 0.5197 0.5231 0.5165 -0.8737 0.4916 -0.8740 0.4921 -0.8562 0.4912 0.4961 3.6412 0.9983 0.9924 1.0042 1.8778 0.7185 0.7234 0.7714 0.7452 0.7433 1.7595 0.7452 1.7508 0.7515 0.7462 0.7227 1.7123 0.7697 1.7138 0.7442 1.7311 0.7495 0.7354 3.6412 0.9983 0.9924 1.0042 1.8778 0.7185 0.7234 0.7714 0.7452 0.7433 1.7595 0.7452 1.7508 0.7515 0.7462 0.7227 1.7123 0.7697 1.7138 0.7442 1.7311 0.7495 0.7354 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8757 0.8630 0.9657 0.8556 0.2560 0.7258 0.4560 0.7174 0.6837 0.7457 0.7438 0.5014 0.4935 0.2443 0.5218 0.7206 0.2291 0.2526 0.6869 0.7445 0.7344 0 1 0 2 0 3 0 4 4 5 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 13 20 14 18 16 17 18 19 20 21 -0.007982417 -782.101814445992 -1.01209 0.20189 -0.81020 0.97996 -1.20862 -0.22866 7.64638 -6.27975 1.36662 1.60511 4.07986