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 B F F F O H H H O H O H H H O H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 131.80380959999997 AuxInfo=1/0/N:1,2,3,4,5;15;9;11/E:(2,3,4);;;/CRV:1.4,5.3;;;/rA:16nB4FFFO3HHHOHOHHHOH/rB:s1;s1;s1;s1;s5;s5;;;s9;;s11;s9;s11;s8;s15;/rC:.5631,-.9375,-.1401;.2488,-.8958,-1.4928;-.3781,-1.6947,.5479;1.8391,-1.4393,.0476;.531,.4482,.4547;1.3167,1.0438,.1907;-.3569,.9772,.3341;-2.5746,-.9601,.9272;-1.621,1.7055,.1812;-2.3088,1.0334,.4147;2.5338,1.876,-.2241;3.2995,1.3366,.02;-1.7358,1.8563,-.7682;2.5146,1.8315,-1.1889;-3.2843,-.3152,.8219;-3.7237,-.5783,.0067; 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 480 RIJ-ON(X) (HFX calculated with O(N)) on functions 480 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 72 Dim 136 ENuc 446.1877501876 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 2.147e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.062 sec Total time needed 0.084 sec 0 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 2 cpcm smd true smdsolvent "WATER" 131.80380959999997 AuxInfo=1/0/N:1,2,3,4,5;15;9;11/E:(2,3,4);;;/CRV:1.4,5.3;;;/rA:16nB4FFFO3HHHOHOHHHOH/rB:s1;s1;s1;s1;s5;s5;;;s9;;s11;s9;s11;s8;s15;/rC:.5631,-.9375,-.1401;.2488,-.8958,-1.4928;-.3781,-1.6947,.5479;1.8391,-1.4393,.0476;.531,.4482,.4547;1.3167,1.0438,.1907;-.3569,.9772,.3341;-2.5746,-.9601,.9272;-1.621,1.7055,.1812;-2.3088,1.0334,.4147;2.5338,1.876,-.2241;3.2995,1.3366,.02;-1.7358,1.8563,-.7682;2.5146,1.8315,-1.1889;-3.2843,-.3152,.8219;-3.7237,-.5783,.0067; 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 1153 GEPOL Volume 821.7175 GEPOL Surface-area 614.7334 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 1.1s) Overall time for CPCM initialization 1.1s -629.14823255 446.18775019 -1075.33598274 -1762.25136981 686.91538707 -0.06129992 -1254.45114414 625.30291159 2.00614953 35.999996808919 35.999996808919 71.999993617838 -39.209186137218 -3.290268112334 -42.499454249551 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.6794 -681.6039 -681.5531 -531.2446 -531.0410 -530.6744 -530.6176 -192.2303 -35.6967 -34.4076 -34.3250 -31.5893 -30.9035 -30.6639 -30.2593 -17.6917 -17.4579 -16.4939 -16.3971 -16.1442 -15.9952 -15.3096 -15.0459 -13.4750 -13.0523 -12.9730 -12.7742 -12.6287 -12.4636 -12.1434 -11.9605 -11.5138 -11.3666 -10.7461 -10.5129 -10.3564 3.2496 3.6399 4.8445 5.7942 5.9399 6.7803 7.0353 7.5050 8.1623 8.4701 9.9075 10.2350 11.3025 12.9309 13.6594 14.9532 22.0878 22.2088 22.8027 23.4897 24.2950 25.2538 25.5827 26.0454 26.5809 27.4230 27.5108 28.6910 29.3701 29.8235 30.0266 31.0008 31.2387 31.3797 31.6968 32.1935 32.3114 32.7486 32.8441 33.3920 33.5597 33.9852 34.6987 35.0902 35.2083 35.4592 36.5280 36.6267 37.2911 37.4522 39.9756 40.4780 41.5301 45.0677 45.9260 46.2185 47.2231 47.3773 47.7082 47.8516 47.8876 48.0319 48.2483 48.4742 48.5767 48.8325 49.0472 49.1624 49.4751 51.6264 52.3737 52.5686 53.1485 54.4834 56.2643 60.0176 64.6576 65.0351 66.6749 67.1179 68.2810 69.3761 69.9908 72.0833 72.5263 74.2331 75.8798 79.7938 81.9822 87.8435 88.8732 89.0279 270.2275 687.6008 689.8431 694.3193 698.2411 890.4909 890.9862 899.0122 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 B F F F O H H H O H O H H H O H 0.698245 -0.396312 -0.396580 -0.392845 -0.815223 0.527574 0.527711 0.469223 -0.897040 0.477286 -0.854966 0.486413 0.476870 0.486895 -0.871269 0.474017 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 B F F F O H H H O H O H H H O H 4.3018 9.3963 9.3966 9.3928 8.8152 0.4724 0.4723 0.5308 8.8970 0.5227 8.8550 0.5136 0.5231 0.5131 8.8713 0.5260 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 0.6982 -0.3963 -0.3966 -0.3928 -0.8152 0.5276 0.5277 0.4692 -0.8970 0.4773 -0.8550 0.4864 0.4769 0.4869 -0.8713 0.4740 3.6749 1.0065 1.0034 1.0045 1.8212 0.7419 0.7420 0.7773 1.6804 0.7965 1.7304 0.7492 0.7583 0.7478 1.6869 0.7601 3.6749 1.0065 1.0034 1.0045 1.8212 0.7419 0.7420 0.7773 1.6804 0.7965 1.7304 0.7492 0.7583 0.7478 1.6869 0.7601 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9712 0.9371 0.9695 0.7407 0.5321 0.4954 0.2054 0.2418 0.7429 0.6362 0.7570 0.1602 0.7476 0.7478 0.7616 0 1 0 2 0 3 0 4 4 5 4 6 5 10 6 8 7 14 8 9 8 12 9 14 10 11 10 13 14 15 -0.005219676 -629.100618382593 -5.54464 5.32454 -0.22010 11.22884 -9.42278 1.80607 0.86386 -2.30169 -1.43783 2.31898 5.89439 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 B F F F O H H H O H O H H H O H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 131.80380959999997 AuxInfo=1/0/N:1,2,3,4,5;15;9;11/E:(2,3,4);;;/CRV:1.4,5.3;;;/rA:16nB4FFFO3HHHOHOHHHOH/rB:s1;s1;s1;s1;s5;s5;;;s9;;s11;s9;s11;s8;s15;/rC:.5655,-.9388,-.1375;.2489,-.8972,-1.4899;-.3693,-1.7042,.5523;1.8454,-1.436,.0448;.5297,.4474,.4573;1.3152,1.0408,.191;-.3579,.976,.3313;-2.5915,-.9717,.9272;-1.6228,1.7032,.1791;-2.3083,1.0285,.4093;2.5337,1.8706,-.2284;3.3015,1.3406,.0207;-1.7392,1.8611,-.7656;2.5331,1.8454,-1.1937;-3.2867,-.3116,.8245;-3.7338,-.5667,.0104; 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 480 RIJ-ON(X) (HFX calculated with O(N)) on functions 480 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 72 Dim 136 ENuc 445.9498814441 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 2.157e-02 Time for diagonalization 0.052 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.116 sec Total time needed 0.401 sec 0 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 2 cpcm smd true smdsolvent "WATER" 131.80380959999997 AuxInfo=1/0/N:1,2,3,4,5;15;9;11/E:(2,3,4);;;/CRV:1.4,5.3;;;/rA:16nB4FFFO3HHHOHOHHHOH/rB:s1;s1;s1;s1;s5;s5;;;s9;;s11;s9;s11;s8;s15;/rC:.5655,-.9388,-.1375;.2489,-.8972,-1.4899;-.3693,-1.7042,.5523;1.8454,-1.436,.0448;.5297,.4474,.4573;1.3152,1.0408,.191;-.3579,.976,.3313;-2.5915,-.9717,.9272;-1.6228,1.7032,.1791;-2.3083,1.0285,.4093;2.5337,1.8706,-.2284;3.3015,1.3406,.0207;-1.7392,1.8611,-.7656;2.5331,1.8454,-1.1937;-3.2867,-.3116,.8245;-3.7338,-.5667,.0104; 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 1151 GEPOL Volume 822.1762 GEPOL Surface-area 615.3456 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.7s) Overall time for CPCM initialization 0.8s -629.14823264 445.94988144 -1075.09811409 -1761.81570783 686.71759374 -0.06134823 -1254.45609399 625.30786134 2.00614157 35.999995244916 35.999995244916 71.999990489832 -39.210000689980 -3.290256373060 -42.500257063040 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.6757 -681.5989 -681.5557 -531.2501 -531.0299 -530.6533 -530.6291 -192.2379 -35.6862 -34.3946 -34.3207 -31.5946 -30.9122 -30.6746 -30.2730 -17.6853 -17.4680 -16.5086 -16.3997 -16.1603 -15.9944 -15.3038 -15.0367 -13.4886 -13.0518 -12.9668 -12.7652 -12.6275 -12.4589 -12.1365 -11.9534 -11.5101 -11.3698 -10.7470 -10.5160 -10.3632 3.2580 3.6493 4.8605 5.7947 5.9514 6.7799 7.0307 7.4883 8.1440 8.5037 9.9088 10.2253 11.2893 12.9141 13.6340 14.9334 22.0830 22.2208 22.8325 23.4850 24.2980 25.2552 25.5917 26.0631 26.5978 27.4369 27.5166 28.6881 29.3575 29.8107 30.0349 30.9937 31.2383 31.3793 31.7074 32.1928 32.3114 32.7522 32.8407 33.3839 33.5646 33.9746 34.6936 35.0945 35.2089 35.4634 36.5263 36.6368 37.2859 37.4537 39.8688 40.4616 41.4631 45.0419 45.9174 46.1988 47.2347 47.3574 47.6980 47.8474 47.8696 48.0246 48.2271 48.4705 48.5769 48.8215 49.0383 49.1402 49.4765 51.6198 52.3393 52.5481 53.1560 54.4821 56.2552 59.9993 64.7376 65.0212 66.6423 67.0645 68.4265 69.3624 69.9900 72.1514 72.5015 74.3553 75.8699 79.7662 81.9698 87.8019 88.8682 88.9778 270.1801 687.5716 689.8069 694.3655 698.2341 890.4700 890.9695 898.9805 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 B F F F O H H H O H O H H H O H 0.699266 -0.396513 -0.397379 -0.393919 -0.815232 0.528197 0.527924 0.469442 -0.897295 0.477568 -0.855220 0.486159 0.476650 0.486791 -0.870600 0.474161 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 B F F F O H H H O H O H H H O H 4.3007 9.3965 9.3974 9.3939 8.8152 0.4718 0.4721 0.5306 8.8973 0.5224 8.8552 0.5138 0.5234 0.5132 8.8706 0.5258 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 0.6993 -0.3965 -0.3974 -0.3939 -0.8152 0.5282 0.5279 0.4694 -0.8973 0.4776 -0.8552 0.4862 0.4766 0.4868 -0.8706 0.4742 3.6740 1.0062 1.0024 1.0031 1.8218 0.7413 0.7418 0.7765 1.6799 0.7963 1.7295 0.7494 0.7584 0.7480 1.6878 0.7599 3.6740 1.0062 1.0024 1.0031 1.8218 0.7413 0.7418 0.7765 1.6799 0.7963 1.7295 0.7494 0.7584 0.7480 1.6878 0.7599 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.9709 0.9378 0.9681 0.7408 0.5329 0.4951 0.2039 0.2418 0.7439 0.6357 0.7572 0.1605 0.7477 0.7480 0.7614 0 1 0 2 0 3 0 4 4 5 4 6 5 10 6 8 7 14 8 9 8 12 9 14 10 11 10 13 14 15 -0.005208206 -629.100799195927 -5.57816 5.34040 -0.23776 11.25607 -9.42611 1.82996 0.84957 -2.28906 -1.43949 2.34039 5.94879 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 B F F F O H H H O H O H H H O H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 131.80380959999997 AuxInfo=1/0/N:1,2,3,4,5;15;9;11/E:(2,3,4);;;/CRV:1.4,5.3;;;/rA:16nB4FFFO3HHHOHOHHHOH/rB:s1;s1;s1;s1;s5;s5;;;s9;;s11;s9;s11;s8;s15;/rC:.5727,-.9414,-.1355;.2479,-.9012,-1.4861;-.3505,-1.7167,.5607;1.859,-1.4289,.0386;.531,.4458,.458;1.3145,1.0367,.1827;-.3571,.9731,.3266;-2.6204,-.9831,.9279;-1.624,1.697,.1758;-2.3075,1.0216,.4094;2.5369,1.8668,-.2301;3.3062,1.3439,.0235;-1.7478,1.8638,-.7647;2.554,1.8637,-1.1955;-3.2977,-.3041,.827;-3.7536,-.5495,.0144; 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 480 RIJ-ON(X) (HFX calculated with O(N)) on functions 480 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 72 Dim 136 ENuc 445.4499048842 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 2.168e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.131 sec Total time needed 0.141 sec 0 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 2 cpcm smd true smdsolvent "WATER" 131.80380959999997 AuxInfo=1/0/N:1,2,3,4,5;15;9;11/E:(2,3,4);;;/CRV:1.4,5.3;;;/rA:16nB4FFFO3HHHOHOHHHOH/rB:s1;s1;s1;s1;s5;s5;;;s9;;s11;s9;s11;s8;s15;/rC:.5727,-.9414,-.1355;.2479,-.9012,-1.4861;-.3505,-1.7167,.5607;1.859,-1.4289,.0386;.531,.4458,.458;1.3145,1.0367,.1827;-.3571,.9731,.3266;-2.6204,-.9831,.9279;-1.624,1.697,.1758;-2.3075,1.0216,.4094;2.5369,1.8668,-.2301;3.3062,1.3439,.0235;-1.7478,1.8638,-.7647;2.554,1.8637,-1.1955;-3.2977,-.3041,.827;-3.7536,-.5495,.0144; 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 1152 GEPOL Volume 823.3657 GEPOL Surface-area 616.6935 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.9s) Overall time for CPCM initialization 1.0s -629.14801945 445.44990488 -1074.59792433 -1760.87470275 686.27677842 -0.06153243 -1254.45658375 625.30856430 2.00614010 35.999992521118 35.999992521118 71.999985042235 -39.210257026818 -3.290155731763 -42.500412758581 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.6657 -681.5928 -681.5575 -531.2583 -531.0210 -530.6443 -530.6420 -192.2416 -35.6724 -34.3774 -34.3169 -31.5965 -30.9123 -30.6806 -30.2774 -17.6748 -17.4740 -16.5190 -16.4029 -16.1664 -15.9902 -15.2964 -15.0241 -13.4991 -13.0478 -12.9580 -12.7534 -12.6254 -12.4497 -12.1252 -11.9445 -11.5055 -11.3708 -10.7500 -10.5164 -10.3695 3.2578 3.6510 4.8629 5.7865 5.9565 6.7675 7.0223 7.4692 8.1195 8.5340 9.9080 10.2177 11.2722 12.9061 13.6057 14.9142 22.0888 22.2408 22.8619 23.4653 24.3041 25.2445 25.5935 26.0747 26.6005 27.4348 27.5127 28.6839 29.3368 29.7847 30.0409 30.9753 31.2356 31.3753 31.7320 32.1713 32.3174 32.7470 32.8365 33.3702 33.5834 33.9629 34.6962 35.0910 35.2118 35.4669 36.5251 36.6609 37.2583 37.4613 39.6580 40.4399 41.3724 45.0317 45.8880 46.1658 47.2298 47.3465 47.6868 47.8398 47.8668 48.0241 48.2188 48.4628 48.5890 48.8208 49.0175 49.1075 49.4821 51.6134 52.2946 52.5355 53.1672 54.4980 56.2445 59.9733 64.8000 64.9746 66.6212 67.0218 68.5143 69.3673 69.9846 72.1935 72.4807 74.4600 75.8393 79.7136 81.9551 87.7721 88.8421 88.9321 270.1311 687.5154 689.7691 694.4032 698.2325 890.4515 890.9539 898.9591 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 B F F F O H H H O H O H H H O H 0.700137 -0.396719 -0.398079 -0.395382 -0.815186 0.528730 0.528209 0.469837 -0.898093 0.478078 -0.855783 0.486040 0.476637 0.486767 -0.869609 0.474416 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 B F F F O H H H O H O H H H O H 4.2999 9.3967 9.3981 9.3954 8.8152 0.4713 0.4718 0.5302 8.8981 0.5219 8.8558 0.5140 0.5234 0.5132 8.8696 0.5256 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 0.7001 -0.3967 -0.3981 -0.3954 -0.8152 0.5287 0.5282 0.4698 -0.8981 0.4781 -0.8558 0.4860 0.4766 0.4868 -0.8696 0.4744 3.6733 1.0060 1.0013 1.0013 1.8224 0.7406 0.7414 0.7750 1.6787 0.7958 1.7282 0.7495 0.7584 0.7480 1.6891 0.7596 3.6733 1.0060 1.0013 1.0013 1.8224 0.7406 0.7414 0.7750 1.6787 0.7958 1.7282 0.7495 0.7584 0.7480 1.6891 0.7596 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.9705 0.9398 0.9660 0.7410 0.5336 0.4949 0.2025 0.2416 0.7457 0.6347 0.7572 0.1609 0.7477 0.7481 0.7611 0 1 0 2 0 3 0 4 4 5 4 6 5 10 6 8 7 14 8 9 8 12 9 14 10 11 10 13 14 15 -0.005189065 -629.100825063241 -5.65651 5.37853 -0.27797 11.28927 -9.43647 1.85280 0.83366 -2.27643 -1.44277 2.36469 6.01056 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 B F F F O H H H O H O H H H O H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 131.80380959999997 AuxInfo=1/0/N:1,2,3,4,5;15;9;11/E:(2,3,4);;;/CRV:1.4,5.3;;;/rA:16nB4FFFO3HHHOHOHHHOH/rB:s1;s1;s1;s1;s5;s5;;;s9;;s11;s9;s11;s8;s15;/rC:.5828,-.9449,-.1356;.2515,-.9064,-1.4845;-.3295,-1.7291,.5647;1.875,-1.4211,.0334;.5332,.4429,.4572;1.3163,1.0333,.1804;-.3557,.9683,.3202;-2.6512,-.9898,.9309;-1.6238,1.6887,.174;-2.3085,1.0142,.4079;2.5391,1.8665,-.232;3.3103,1.3485,.0258;-1.7537,1.8665,-.7638;2.5672,1.8763,-1.1964;-3.3128,-.295,.8306;-3.7766,-.5315,.0196; 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 480 RIJ-ON(X) (HFX calculated with O(N)) on functions 480 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 72 Dim 136 ENuc 444.9120542333 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 2.173e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.016 sec Total time needed 0.039 sec 0 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 2 cpcm smd true smdsolvent "WATER" 131.80380959999997 AuxInfo=1/0/N:1,2,3,4,5;15;9;11/E:(2,3,4);;;/CRV:1.4,5.3;;;/rA:16nB4FFFO3HHHOHOHHHOH/rB:s1;s1;s1;s1;s5;s5;;;s9;;s11;s9;s11;s8;s15;/rC:.5828,-.9449,-.1356;.2515,-.9064,-1.4845;-.3295,-1.7291,.5647;1.875,-1.4211,.0334;.5332,.4429,.4572;1.3163,1.0333,.1804;-.3557,.9683,.3202;-2.6512,-.9898,.9309;-1.6238,1.6887,.174;-2.3085,1.0142,.4079;2.5391,1.8665,-.232;3.3103,1.3485,.0258;-1.7537,1.8665,-.7638;2.5672,1.8763,-1.1964;-3.3128,-.295,.8306;-3.7766,-.5315,.0196; 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 1152 GEPOL Volume 824.5454 GEPOL Surface-area 617.9045 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -629.14777106 444.91205423 -1074.05982530 -1759.85246660 685.79264130 -0.06178542 -1254.45528633 625.30751526 2.00614139 35.999987563605 35.999987563605 71.999975127210 -39.210240995804 -3.290072227634 -42.500313223438 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.6511 -681.5862 -681.5574 -531.2592 -531.0151 -530.6529 -530.6439 -192.2380 -35.6632 -34.3637 -34.3150 -31.5916 -30.9085 -30.6831 -30.2753 -17.6651 -17.4752 -16.5236 -16.4018 -16.1694 -15.9865 -15.2911 -15.0152 -13.5041 -13.0426 -12.9488 -12.7445 -12.6222 -12.4405 -12.1141 -11.9370 -11.4999 -11.3682 -10.7475 -10.5159 -10.3763 3.2534 3.6494 4.8547 5.7769 5.9573 6.7539 7.0159 7.4561 8.0943 8.5548 9.9065 10.2169 11.2616 12.9125 13.5934 14.9126 22.0910 22.2610 22.8805 23.4495 24.3096 25.2304 25.5911 26.0788 26.5942 27.4263 27.5029 28.6761 29.3241 29.7595 30.0388 30.9574 31.2246 31.3709 31.7541 32.1580 32.3338 32.7382 32.8282 33.3498 33.5934 33.9553 34.7079 35.0857 35.2164 35.4733 36.5273 36.6825 37.2291 37.4728 39.4168 40.4135 41.3185 45.0348 45.8713 46.1459 47.2136 47.3452 47.6863 47.8312 47.8711 48.0274 48.2135 48.4555 48.6002 48.8372 49.0141 49.0828 49.4925 51.6111 52.2597 52.5290 53.1794 54.5000 56.2413 59.9558 64.8300 64.9364 66.6083 67.0142 68.5657 69.3849 69.9843 72.2172 72.4649 74.5092 75.8181 79.6893 81.9414 87.7671 88.8195 88.9218 270.1114 687.4598 689.7364 694.4303 698.2299 890.4513 890.9511 898.9570 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 B F F F O H H H O H O H H H O H 0.700106 -0.396692 -0.398134 -0.396432 -0.815340 0.528883 0.528515 0.470218 -0.898898 0.478497 -0.856208 0.485976 0.476728 0.486684 -0.868597 0.474693 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 B F F F O H H H O H O H H H O H 4.2999 9.3967 9.3981 9.3964 8.8153 0.4711 0.4715 0.5298 8.8989 0.5215 8.8562 0.5140 0.5233 0.5133 8.8686 0.5253 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 0.7001 -0.3967 -0.3981 -0.3964 -0.8153 0.5289 0.5285 0.4702 -0.8989 0.4785 -0.8562 0.4860 0.4767 0.4867 -0.8686 0.4747 3.6738 1.0061 1.0009 1.0000 1.8225 0.7404 0.7410 0.7734 1.6775 0.7954 1.7273 0.7496 0.7584 0.7482 1.6904 0.7593 3.6738 1.0061 1.0009 1.0000 1.8225 0.7404 0.7410 0.7734 1.6775 0.7954 1.7273 0.7496 0.7584 0.7482 1.6904 0.7593 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.9705 0.9427 0.9645 0.7407 0.5345 0.4946 0.2014 0.2415 0.7476 0.6337 0.7571 0.1614 0.7477 0.7483 0.7608 0 1 0 2 0 3 0 4 4 5 4 6 5 10 6 8 7 14 8 9 8 12 9 14 10 11 10 13 14 15 -0.005168929 -629.100795298121 -5.75887 5.43443 -0.32444 11.32256 -9.45252 1.87004 0.83396 -2.27494 -1.44098 2.38301 6.05713 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 B F F F O H H H O H O H H H O H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 131.80380959999997 AuxInfo=1/0/N:1,2,3,4,5;15;9;11/E:(2,3,4);;;/CRV:1.4,5.3;;;/rA:16nB4FFFO3HHHOHOHHHOH/rB:s1;s1;s1;s1;s5;s5;;;s9;;s11;s9;s11;s8;s15;/rC:.599,-.9506,-.1379;.2599,-.9162,-1.4845;-.2995,-1.7453,.5667;1.8985,-1.4101,.0258;.5376,.4383,.453;1.3188,1.0304,.1756;-.3535,.9598,.3123;-2.6956,-.994,.9383;-1.6216,1.6765,.171;-2.3103,1.0066,.4085;2.5426,1.8691,-.2306;3.3156,1.354,.0286;-1.7598,1.8639,-.7642;2.5783,1.8917,-1.1937;-3.3361,-.2799,.8355;-3.8101,-.507,.0277; 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 480 RIJ-ON(X) (HFX calculated with O(N)) on functions 480 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 72 Dim 136 ENuc 444.1687846900 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 2.173e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.030 sec Total time needed 0.054 sec 0 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 2 cpcm smd true smdsolvent "WATER" 131.80380959999997 AuxInfo=1/0/N:1,2,3,4,5;15;9;11/E:(2,3,4);;;/CRV:1.4,5.3;;;/rA:16nB4FFFO3HHHOHOHHHOH/rB:s1;s1;s1;s1;s5;s5;;;s9;;s11;s9;s11;s8;s15;/rC:.599,-.9506,-.1379;.2599,-.9162,-1.4845;-.2995,-1.7453,.5667;1.8985,-1.4101,.0258;.5376,.4383,.453;1.3188,1.0304,.1756;-.3535,.9598,.3123;-2.6956,-.994,.9383;-1.6216,1.6765,.171;-2.3103,1.0066,.4085;2.5426,1.8691,-.2306;3.3156,1.354,.0286;-1.7598,1.8639,-.7642;2.5783,1.8917,-1.1937;-3.3361,-.2799,.8355;-3.8101,-.507,.0277; 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 1155 GEPOL Volume 825.7564 GEPOL Surface-area 619.6363 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -629.14743411 444.16878469 -1073.31621880 -1758.42772174 685.11150294 -0.06215428 -1254.45561128 625.30817717 2.00613978 35.999978286333 35.999978286333 71.999956572666 -39.210505777993 -3.290028506871 -42.500534284864 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.6327 -681.5782 -681.5540 -531.2528 -531.0079 -530.6618 -530.6420 -192.2276 -35.6551 -34.3509 -34.3116 -31.5823 -30.9037 -30.6840 -30.2705 -17.6548 -17.4724 -16.5263 -16.3996 -16.1739 -15.9819 -15.2847 -15.0082 -13.5076 -13.0364 -12.9379 -12.7372 -12.6177 -12.4262 -12.1000 -11.9287 -11.4916 -11.3602 -10.7438 -10.5135 -10.3821 3.2480 3.6470 4.8451 5.7651 5.9584 6.7369 7.0131 7.4453 8.0622 8.5729 9.9086 10.2234 11.2532 12.9285 13.5891 14.9248 22.0983 22.2802 22.8936 23.4316 24.3180 25.2149 25.5908 26.0847 26.5830 27.4062 27.4895 28.6666 29.3201 29.7375 30.0374 30.9378 31.2108 31.3823 31.7751 32.1448 32.3522 32.7273 32.8188 33.3250 33.6087 33.9450 34.7323 35.0807 35.2223 35.4715 36.5342 36.7119 37.1864 37.4895 39.0437 40.3884 41.2877 45.0467 45.8738 46.1328 47.1764 47.3506 47.6891 47.8276 47.8798 48.0353 48.2090 48.4434 48.6129 48.8574 49.0246 49.0600 49.5128 51.6019 52.2318 52.5295 53.1875 54.5063 56.2377 59.9396 64.8516 64.9003 66.6015 67.0311 68.6031 69.4133 69.9911 72.2387 72.4632 74.5576 75.8106 79.7031 81.9262 87.7726 88.8076 88.9268 270.1077 687.3985 689.7071 694.4507 698.2343 890.4667 890.9556 898.9643 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 B F F F O H H H O H O H H H O H 0.699418 -0.396587 -0.397678 -0.397422 -0.815794 0.528824 0.528920 0.470874 -0.899691 0.478984 -0.856561 0.485846 0.476796 0.486545 -0.867490 0.475018 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 B F F F O H H H O H O H H H O H 4.3006 9.3966 9.3977 9.3974 8.8158 0.4712 0.4711 0.5291 8.8997 0.5210 8.8566 0.5142 0.5232 0.5135 8.8675 0.5250 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 0.6994 -0.3966 -0.3977 -0.3974 -0.8158 0.5288 0.5289 0.4709 -0.8997 0.4790 -0.8566 0.4858 0.4768 0.4865 -0.8675 0.4750 3.6750 1.0061 1.0009 0.9987 1.8220 0.7404 0.7404 0.7712 1.6762 0.7949 1.7265 0.7498 0.7584 0.7483 1.6919 0.7589 3.6750 1.0061 1.0009 0.9987 1.8220 0.7404 0.7404 0.7712 1.6762 0.7949 1.7265 0.7498 0.7584 0.7483 1.6919 0.7589 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.9705 0.9472 0.9629 0.7400 0.5355 0.4939 0.2004 0.2414 0.7498 0.6326 0.7570 0.1618 0.7478 0.7484 0.7604 0 1 0 2 0 3 0 4 4 5 4 6 5 10 6 8 7 14 8 9 8 12 9 14 10 11 10 13 14 15 -0.005141397 -629.100726519577 -5.92042 5.52128 -0.39915 11.36808 -9.48288 1.88520 0.85288 -2.28359 -1.43071 2.40005 6.10044 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 B F F F O H H H O H O H H H O H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 131.80380959999997 AuxInfo=1/0/N:1,2,3,4,5;15;9;11/E:(2,3,4);;;/CRV:1.4,5.3;;;/rA:16nB4FFFO3HHHOHOHHHOH/rB:s1;s1;s1;s1;s5;s5;;;s9;;s11;s9;s11;s8;s15;/rC:.6251,-.9594,-.1434;.2783,-.9324,-1.4877;-.2559,-1.7668,.5655;1.9338,-1.3951,.0156;.5455,.4306,.4448;1.3236,1.0279,.1719;-.3501,.9454,.3022;-2.7626,-.9955,.95;-1.617,1.6576,.1673;-2.3135,.9966,.4097;2.5471,1.8766,-.2262;3.322,1.3623,.0302;-1.7631,1.8531,-.7653;2.5863,1.9124,-1.1881;-3.3735,-.2559,.8439;-3.8625,-.47,.0414; 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 480 RIJ-ON(X) (HFX calculated with O(N)) on functions 480 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 72 Dim 136 ENuc 443.0556253753 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 2.168e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.016 sec Total time needed 0.037 sec 0 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 2 cpcm smd true smdsolvent "WATER" 131.80380959999997 AuxInfo=1/0/N:1,2,3,4,5;15;9;11/E:(2,3,4);;;/CRV:1.4,5.3;;;/rA:16nB4FFFO3HHHOHOHHHOH/rB:s1;s1;s1;s1;s5;s5;;;s9;;s11;s9;s11;s8;s15;/rC:.6251,-.9594,-.1434;.2783,-.9324,-1.4877;-.2559,-1.7668,.5655;1.9338,-1.3951,.0156;.5455,.4306,.4448;1.3236,1.0279,.1719;-.3501,.9454,.3022;-2.7626,-.9955,.95;-1.617,1.6576,.1673;-2.3135,.9966,.4097;2.5471,1.8766,-.2262;3.322,1.3623,.0302;-1.7631,1.8531,-.7653;2.5863,1.9124,-1.1881;-3.3735,-.2559,.8439;-3.8625,-.47,.0414; 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 1158 GEPOL Volume 826.6229 GEPOL Surface-area 622.6898 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.6s) Overall time for CPCM initialization 0.7s -629.14700619 443.05562538 -1072.20263156 -1756.27459561 684.07196404 -0.06278521 -1254.45670396 625.30969777 2.00613665 35.999964892359 35.999964892359 71.999929784718 -39.210942013409 -3.290009706492 -42.500951719902 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.6090 -681.5683 -681.5469 -531.2385 -531.0002 -530.6696 -530.6415 -192.2106 -35.6470 -34.3389 -34.3055 -31.5662 -30.8974 -30.6805 -30.2654 -17.6442 -17.4652 -16.5239 -16.3962 -16.1766 -15.9748 -15.2761 -15.0023 -13.5080 -13.0283 -12.9245 -12.7313 -12.6109 -12.4071 -12.0830 -11.9197 -11.4798 -11.3462 -10.7360 -10.5093 -10.3893 3.2446 3.6439 4.8379 5.7524 5.9586 6.7154 7.0122 7.4375 8.0163 8.5851 9.9068 10.2370 11.2466 12.9551 13.5923 14.9490 22.1064 22.3009 22.9048 23.4137 24.3275 25.2021 25.5956 26.0916 26.5711 27.3698 27.4844 28.6544 29.3295 29.7303 30.0358 30.9244 31.1962 31.4128 31.7931 32.1420 32.3643 32.7125 32.8137 33.2934 33.6260 33.9273 34.7713 35.0761 35.2270 35.4580 36.5407 36.7441 37.0931 37.5109 38.5133 40.3651 41.2952 45.0657 45.8889 46.1258 47.1195 47.3609 47.6945 47.8306 47.8915 48.0466 48.2048 48.4214 48.6212 48.8855 49.0260 49.0705 49.5418 51.5840 52.2172 52.5355 53.1874 54.5068 56.2310 59.9218 64.8569 64.8762 66.5881 67.0715 68.6396 69.4504 70.0068 72.2553 72.4634 74.5941 75.8110 79.7611 81.9000 87.7850 88.8071 88.9425 270.1189 687.3295 689.6756 694.4640 698.2365 890.4935 890.9637 898.9755 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 B F F F O H H H O H O H H H O H 0.698218 -0.396524 -0.396514 -0.398407 -0.816593 0.528473 0.529489 0.472193 -0.900428 0.479480 -0.856893 0.485636 0.476893 0.486315 -0.866608 0.475270 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 B F F F O H H H O H O H H H O H 4.3018 9.3965 9.3965 9.3984 8.8166 0.4715 0.4705 0.5278 8.9004 0.5205 8.8569 0.5144 0.5231 0.5137 8.8666 0.5247 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 0.6982 -0.3965 -0.3965 -0.3984 -0.8166 0.5285 0.5295 0.4722 -0.9004 0.4795 -0.8569 0.4856 0.4769 0.4863 -0.8666 0.4753 3.6769 1.0061 1.0019 0.9974 1.8209 0.7408 0.7395 0.7679 1.6750 0.7944 1.7257 0.7501 0.7583 0.7485 1.6931 0.7587 3.6769 1.0061 1.0019 0.9974 1.8209 0.7408 0.7395 0.7679 1.6750 0.7944 1.7257 0.7501 0.7583 0.7485 1.6931 0.7587 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.9704 0.9537 0.9612 0.7388 0.5368 0.4929 0.1994 0.2414 0.7521 0.6316 0.7569 0.1623 0.7479 0.7486 0.7600 0 1 0 2 0 3 0 4 4 5 4 6 5 10 6 8 7 14 8 9 8 12 9 14 10 11 10 13 14 15 -0.005101781 -629.100624172409 -6.17646 5.66427 -0.51219 11.43325 -9.53364 1.89961 0.89679 -2.30850 -1.41171 2.42153 6.15503 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 B F F F O H H H O H O H H H O H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 131.80380959999997 AuxInfo=1/0/N:1,2,3,4,5;15;9;11/E:(2,3,4);;;/CRV:1.4,5.3;;;/rA:16nB4FFFO3HHHOHOHHHOH/rB:s1;s1;s1;s1;s5;s5;;;s9;;s11;s9;s11;s8;s15;/rC:.6338,-.9623,-.147;.2894,-.9378,-1.4918;-.2465,-1.7698,.5603;1.9429,-1.3934,.0141;.5494,.4274,.4409;1.3259,1.0286,.1728;-.3486,.9395,.3019;-2.779,-.9869,.9533;-1.6148,1.6508,.1671;-2.3154,.9946,.4113;2.5478,1.8826,-.2224;3.3228,1.3654,.0286;-1.7589,1.8417,-.7667;2.58,1.9156,-1.1845;-3.3871,-.2481,.8475;-3.8782,-.4606,.0466; 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 480 RIJ-ON(X) (HFX calculated with O(N)) on functions 480 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 72 Dim 136 ENuc 442.7854043000 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 2.165e-02 Time for diagonalization 0.051 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.096 sec Total time needed 0.156 sec 0 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 2 cpcm smd true smdsolvent "WATER" 131.80380959999997 AuxInfo=1/0/N:1,2,3,4,5;15;9;11/E:(2,3,4);;;/CRV:1.4,5.3;;;/rA:16nB4FFFO3HHHOHOHHHOH/rB:s1;s1;s1;s1;s5;s5;;;s9;;s11;s9;s11;s8;s15;/rC:.6338,-.9623,-.147;.2894,-.9378,-1.4918;-.2465,-1.7698,.5603;1.9429,-1.3934,.0141;.5494,.4274,.4409;1.3259,1.0286,.1728;-.3486,.9395,.3019;-2.779,-.9869,.9533;-1.6148,1.6508,.1671;-2.3154,.9946,.4113;2.5478,1.8826,-.2224;3.3228,1.3654,.0286;-1.7589,1.8417,-.7667;2.58,1.9156,-1.1845;-3.3871,-.2481,.8475;-3.8782,-.4606,.0466; 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 1158 GEPOL Volume 826.6775 GEPOL Surface-area 623.5131 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -629.14692540 442.78540430 -1071.93232970 -1755.72594896 683.79361925 -0.06300636 -1254.46605781 625.31913240 2.00612134 35.999963021851 35.999963021851 71.999926043703 -39.212220105544 -3.290125680280 -42.502345785824 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.5924 -681.5696 -681.5426 -531.2269 -530.9998 -530.6629 -530.6466 -192.2017 -35.6495 -34.3417 -34.3020 -31.5607 -30.9014 -30.6893 -30.2731 -17.6442 -17.4603 -16.5201 -16.4041 -16.1915 -15.9755 -15.2748 -15.0049 -13.5034 -13.0269 -12.9230 -12.7327 -12.6132 -12.4063 -12.0802 -11.9203 -11.4750 -11.3406 -10.7321 -10.5091 -10.3945 3.2486 3.6440 4.8444 5.7555 5.9568 6.7157 7.0171 7.4468 8.0177 8.5791 9.9061 10.2441 11.2562 12.9687 13.6124 14.9721 22.1127 22.2988 22.8989 23.4075 24.3299 25.2077 25.6026 26.0998 26.5797 27.3570 27.4891 28.6557 29.3395 29.7373 30.0359 30.9237 31.2102 31.4256 31.7834 32.1558 32.3600 32.7085 32.8162 33.2895 33.6266 33.9224 34.7813 35.0817 35.2278 35.4482 36.5453 36.7421 37.0797 37.5172 38.4159 40.3731 41.3378 45.0782 45.9204 46.1484 47.1073 47.3627 47.6917 47.8342 47.8934 48.0448 48.1999 48.4090 48.6158 48.8942 49.0326 49.0910 49.5458 51.5749 52.2226 52.5464 53.1772 54.5080 56.2344 59.9374 64.8465 64.9123 66.6082 67.1057 68.6327 69.4613 70.0211 72.2534 72.5351 74.5890 75.8232 79.8118 81.9048 87.8000 88.8359 88.9658 270.1494 687.3321 689.6840 694.4564 698.2354 890.5168 890.9837 898.9931 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 B F F F O H H H O H O H H H O H 0.696912 -0.396621 -0.395660 -0.397887 -0.816716 0.528102 0.529624 0.472343 -0.900375 0.479503 -0.856792 0.485564 0.476964 0.486209 -0.866548 0.475378 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 B F F F O H H H O H O H H H O H 4.3031 9.3966 9.3957 9.3979 8.8167 0.4719 0.4704 0.5277 8.9004 0.5205 8.8568 0.5144 0.5230 0.5138 8.8665 0.5246 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 0.6969 -0.3966 -0.3957 -0.3979 -0.8167 0.5281 0.5296 0.4723 -0.9004 0.4795 -0.8568 0.4856 0.4770 0.4862 -0.8665 0.4754 3.6785 1.0058 1.0027 0.9980 1.8204 0.7413 0.7393 0.7673 1.6751 0.7945 1.7259 0.7502 0.7582 0.7486 1.6931 0.7586 3.6785 1.0058 1.0027 0.9980 1.8204 0.7413 0.7393 0.7673 1.6751 0.7945 1.7259 0.7502 0.7582 0.7486 1.6931 0.7586 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.9703 0.9558 0.9618 0.7384 0.5371 0.4926 0.1996 0.2415 0.7526 0.6316 0.7568 0.1623 0.7480 0.7487 0.7599 0 1 0 2 0 3 0 4 4 5 4 6 5 10 6 8 7 14 8 9 8 12 9 14 10 11 10 13 14 15 -0.005093162 -629.100612652479 -6.25501 5.71393 -0.54108 11.44982 -9.55239 1.89744 0.92555 -2.32915 -1.40360 2.42139 6.15469 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 B F F F O H H H O H O H H H O H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 131.80380959999997 AuxInfo=1/0/N:1,2,3,4,5;15;9;11/E:(2,3,4);;;/CRV:1.4,5.3;;;/rA:16nB4FFFO3HHHOHOHHHOH/rB:s1;s1;s1;s1;s5;s5;;;s9;;s11;s9;s11;s8;s15;/rC:.6541,-.9698,-.1532;.3123,-.9511,-1.499;-.2211,-1.7814,.553;1.9665,-1.3877,.0095;.5573,.4198,.4326;1.3293,1.0287,.1704;-.3458,.9253,.2981;-2.8285,-.9868,.9621;-1.609,1.6362,.1644;-2.3164,.9894,.413;2.5486,1.8944,-.2152;3.3248,1.375,.0282;-1.7523,1.8216,-.7704;2.5762,1.93,-1.1787;-3.4126,-.2269,.8554;-3.92,-.4295,.0616; 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 480 RIJ-ON(X) (HFX calculated with O(N)) on functions 480 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 72 Dim 136 ENuc 442.0272313420 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 2.154e-02 Time for diagonalization 0.025 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.122 sec Total time needed 0.160 sec 0 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 2 cpcm smd true smdsolvent "WATER" 131.80380959999997 AuxInfo=1/0/N:1,2,3,4,5;15;9;11/E:(2,3,4);;;/CRV:1.4,5.3;;;/rA:16nB4FFFO3HHHOHOHHHOH/rB:s1;s1;s1;s1;s5;s5;;;s9;;s11;s9;s11;s8;s15;/rC:.6541,-.9698,-.1532;.3123,-.9511,-1.499;-.2211,-1.7814,.553;1.9665,-1.3877,.0095;.5573,.4198,.4326;1.3293,1.0287,.1704;-.3458,.9253,.2981;-2.8285,-.9868,.9621;-1.609,1.6362,.1644;-2.3164,.9894,.413;2.5486,1.8944,-.2152;3.3248,1.375,.0282;-1.7523,1.8216,-.7704;2.5762,1.93,-1.1787;-3.4126,-.2269,.8554;-3.92,-.4295,.0616; 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 1157 GEPOL Volume 827.0029 GEPOL Surface-area 625.8062 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -629.14669751 442.02723134 -1071.17392885 -1754.25095169 683.07702284 -0.06352352 -1254.46732854 625.32063103 2.00611857 35.999963561520 35.999963561520 71.999927123040 -39.212400136552 -3.290146532816 -42.502546669368 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.5847 -681.5630 -681.5305 -531.2146 -531.0064 -530.6720 -530.6447 -192.1864 -35.6470 -34.3433 -34.2915 -31.5511 -30.8967 -30.6793 -30.2706 -17.6431 -17.4539 -16.5036 -16.4025 -16.1837 -15.9722 -15.2684 -15.0056 -13.4988 -13.0261 -12.9178 -12.7339 -12.6116 -12.3934 -12.0740 -11.9189 -11.4672 -11.3289 -10.7276 -10.5055 -10.3968 3.2479 3.6360 4.8412 5.7480 5.9468 6.7041 7.0165 7.4470 7.9820 8.5902 9.8966 10.2601 11.2651 12.9810 13.6274 14.9949 22.1215 22.2908 22.8905 23.3928 24.3295 25.2060 25.6145 26.1005 26.5680 27.3193 27.5050 28.6586 29.3634 29.7488 30.0439 30.9160 31.2239 31.4514 31.7745 32.1596 32.3530 32.7098 32.8199 33.2754 33.6337 33.9016 34.7991 35.0874 35.2259 35.4182 36.5343 36.7411 36.9873 37.5212 38.1273 40.3778 41.3940 45.0922 45.9581 46.1548 47.0738 47.3648 47.6920 47.8472 47.9064 48.0501 48.1996 48.3942 48.6111 48.8960 49.0234 49.1193 49.5652 51.5475 52.2352 52.5586 53.1502 54.5167 56.2297 59.9507 64.8128 64.8818 66.6150 67.1400 68.6466 69.4741 70.0403 72.2182 72.4964 74.6513 75.8407 79.8996 81.8948 87.8022 88.8681 88.9769 270.1792 687.3002 689.6667 694.4693 698.2382 890.5420 890.9892 898.9991 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 B F F F O H H H O H O H H H O H 0.695826 -0.397133 -0.394852 -0.397626 -0.817113 0.527595 0.530043 0.473166 -0.900512 0.479785 -0.856894 0.485379 0.476936 0.486118 -0.866257 0.475539 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 B F F F O H H H O H O H H H O H 4.3042 9.3971 9.3949 9.3976 8.8171 0.4724 0.4700 0.5268 8.9005 0.5202 8.8569 0.5146 0.5231 0.5139 8.8663 0.5245 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 0.6958 -0.3971 -0.3949 -0.3976 -0.8171 0.5276 0.5300 0.4732 -0.9005 0.4798 -0.8569 0.4854 0.4769 0.4861 -0.8663 0.4755 3.6800 1.0049 1.0034 0.9983 1.8195 0.7420 0.7387 0.7654 1.6750 0.7943 1.7257 0.7504 0.7582 0.7486 1.6936 0.7584 3.6800 1.0049 1.0034 0.9983 1.8195 0.7420 0.7387 0.7654 1.6750 0.7943 1.7257 0.7504 0.7582 0.7486 1.6936 0.7584 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.9695 0.9594 0.9621 0.7379 0.5379 0.4915 0.1994 0.2419 0.7538 0.6312 0.7569 0.1626 0.7481 0.7488 0.7597 0 1 0 2 0 3 0 4 4 5 4 6 5 10 6 8 7 14 8 9 8 12 9 14 10 11 10 13 14 15 -0.005067557 -629.100535213499 -6.45174 5.82187 -0.62987 11.49567 -9.60129 1.89438 0.97758 -2.36165 -1.38407 2.42921 6.17456 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 B F F F O H H H O H O H H H O H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 131.80380959999997 AuxInfo=1/0/N:1,2,3,4,5;15;9;11/E:(2,3,4);;;/CRV:1.4,5.3;;;/rA:16nB4FFFO3HHHOHOHHHOH/rB:s1;s1;s1;s1;s5;s5;;;s9;;s11;s9;s11;s8;s15;/rC:.6538,-.9705,-.1544;.3189,-.9508,-1.5026;-.227,-1.7808,.5475;1.9646,-1.3911,.013;.5572,.4183,.4322;1.3284,1.0289,.1722;-.3462,.9234,.2992;-2.8249,-.9864,.9605;-1.6078,1.6367,.1632;-2.3152,.9913,.4138;2.5458,1.8972,-.2137;3.3222,1.3777,.028;-1.7488,1.8154,-.7735;2.5705,1.9288,-1.1778;-3.408,-.2252,.8578;-3.9199,-.4258,.0662; 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 480 RIJ-ON(X) (HFX calculated with O(N)) on functions 480 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 72 Dim 136 ENuc 442.0741637590 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 2.152e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.028 sec Total time needed 0.038 sec 0 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 2 cpcm smd true smdsolvent "WATER" 131.80380959999997 AuxInfo=1/0/N:1,2,3,4,5;15;9;11/E:(2,3,4);;;/CRV:1.4,5.3;;;/rA:16nB4FFFO3HHHOHOHHHOH/rB:s1;s1;s1;s1;s5;s5;;;s9;;s11;s9;s11;s8;s15;/rC:.6538,-.9705,-.1544;.3189,-.9508,-1.5026;-.227,-1.7808,.5475;1.9646,-1.3911,.013;.5572,.4183,.4322;1.3284,1.0289,.1722;-.3462,.9234,.2992;-2.8249,-.9864,.9605;-1.6078,1.6367,.1632;-2.3152,.9913,.4138;2.5458,1.8972,-.2137;3.3222,1.3777,.028;-1.7488,1.8154,-.7735;2.5705,1.9288,-1.1778;-3.408,-.2252,.8578;-3.9199,-.4258,.0662; 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 1156 GEPOL Volume 826.9585 GEPOL Surface-area 625.5305 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.6s) Overall time for CPCM initialization 0.7s -629.14672649 442.07416376 -1071.22089025 -1754.33284103 683.11195078 -0.06355145 -1254.46288882 625.31616232 2.00612580 35.999964190640 35.999964190640 71.999928381279 -39.212010012221 -3.290127081699 -42.502137093920 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.5829 -681.5650 -681.5270 -531.2177 -531.0013 -530.6628 -530.6458 -192.1893 -35.6434 -34.3432 -34.2860 -31.5550 -30.8963 -30.6781 -30.2700 -17.6465 -17.4548 -16.4963 -16.4028 -16.1823 -15.9720 -15.2650 -15.0036 -13.4950 -13.0267 -12.9174 -12.7339 -12.6113 -12.3930 -12.0755 -11.9196 -11.4662 -11.3305 -10.7264 -10.5054 -10.3936 3.2485 3.6356 4.8417 5.7475 5.9447 6.7078 7.0158 7.4484 7.9839 8.5993 9.8939 10.2615 11.2711 12.9687 13.6270 14.9855 22.1235 22.2793 22.8828 23.3905 24.3235 25.2064 25.6199 26.1007 26.5674 27.3109 27.5158 28.6697 29.3684 29.7506 30.0503 30.9115 31.2396 31.4509 31.7680 32.1679 32.3565 32.7173 32.8217 33.2771 33.6308 33.9036 34.7948 35.0940 35.2258 35.4145 36.5344 36.7347 37.0099 37.5115 38.1485 40.3832 41.4112 45.0857 45.9613 46.1524 47.0788 47.3616 47.6935 47.8493 47.9086 48.0482 48.1965 48.3944 48.6076 48.8813 49.0158 49.1077 49.5664 51.5425 52.2403 52.5583 53.1332 54.5172 56.2245 59.9626 64.8039 64.8824 66.6049 67.1276 68.6384 69.4588 70.0361 72.2086 72.4941 74.6917 75.8494 79.9196 81.8943 87.7841 88.8742 88.9625 270.1732 687.3152 689.6787 694.4817 698.2380 890.5366 890.9805 898.9872 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 B F F F O H H H O H O H H H O H 0.696319 -0.397560 -0.395277 -0.397464 -0.816901 0.527501 0.530046 0.472991 -0.900583 0.479816 -0.856601 0.485265 0.476924 0.486050 -0.866025 0.475500 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 B F F F O H H H O H O H H H O H 4.3037 9.3976 9.3953 9.3975 8.8169 0.4725 0.4700 0.5270 8.9006 0.5202 8.8566 0.5147 0.5231 0.5139 8.8660 0.5245 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 0.6963 -0.3976 -0.3953 -0.3975 -0.8169 0.5275 0.5300 0.4730 -0.9006 0.4798 -0.8566 0.4853 0.4769 0.4861 -0.8660 0.4755 3.6793 1.0044 1.0029 0.9985 1.8197 0.7421 0.7388 0.7657 1.6750 0.7943 1.7261 0.7504 0.7582 0.7487 1.6939 0.7585 3.6793 1.0044 1.0029 0.9985 1.8197 0.7421 0.7388 0.7657 1.6750 0.7943 1.7261 0.7504 0.7582 0.7487 1.6939 0.7585 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.9690 0.9585 0.9624 0.7383 0.5378 0.4913 0.1996 0.2421 0.7538 0.6310 0.7569 0.1628 0.7483 0.7489 0.7597 0 1 0 2 0 3 0 4 4 5 4 6 5 10 6 8 7 14 8 9 8 12 9 14 10 11 10 13 14 15 -0.005070993 -629.100553555463 -6.45190 5.81748 -0.63442 11.49806 -9.60809 1.88998 0.98987 -2.37021 -1.38035 2.42484 6.16345 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 B F F F O H H H O H O H H H O H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 131.80380959999997 AuxInfo=1/0/N:1,2,3,4,5;15;9;11/E:(2,3,4);;;/CRV:1.4,5.3;;;/rA:16nB4FFFO3HHHOHOHHHOH/rB:s1;s1;s1;s1;s5;s5;;;s9;;s11;s9;s11;s8;s15;/rC:.6538,-.9705,-.1544;.3189,-.9508,-1.5026;-.227,-1.7808,.5475;1.9646,-1.3911,.013;.5572,.4183,.4322;1.3284,1.0289,.1722;-.3462,.9234,.2992;-2.8249,-.9864,.9605;-1.6078,1.6367,.1632;-2.3152,.9913,.4138;2.5458,1.8972,-.2137;3.3222,1.3777,.028;-1.7488,1.8154,-.7735;2.5705,1.9288,-1.1778;-3.408,-.2252,.8578;-3.9199,-.4258,.0662; 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 480 RIJ-ON(X) (HFX calculated with O(N)) on functions 480 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 72 Dim 136 ENuc 442.0741637590 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 2.152e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.034 sec Total time needed 0.047 sec 0 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 2 cpcm smd true smdsolvent "WATER" 131.80380959999997 AuxInfo=1/0/N:1,2,3,4,5;15;9;11/E:(2,3,4);;;/CRV:1.4,5.3;;;/rA:16nB4FFFO3HHHOHOHHHOH/rB:s1;s1;s1;s1;s5;s5;;;s9;;s11;s9;s11;s8;s15;/rC:.6538,-.9705,-.1544;.3189,-.9508,-1.5026;-.227,-1.7808,.5475;1.9646,-1.3911,.013;.5572,.4183,.4322;1.3284,1.0289,.1722;-.3462,.9234,.2992;-2.8249,-.9864,.9605;-1.6078,1.6367,.1632;-2.3152,.9913,.4138;2.5458,1.8972,-.2137;3.3222,1.3777,.028;-1.7488,1.8154,-.7735;2.5705,1.9288,-1.1778;-3.408,-.2252,.8578;-3.9199,-.4258,.0662; 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 1156 GEPOL Volume 826.9585 GEPOL Surface-area 625.5305 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.9s) Overall time for CPCM initialization 0.9s -629.14674396 442.07416376 -1071.22090772 -1754.33384608 683.11293837 -0.06355207 -1254.46407142 625.31732746 2.00612396 35.999964189057 35.999964189057 71.999928378114 -39.212041953562 -3.290128419575 -42.502170373137 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.5849 -681.5644 -681.5286 -531.2152 -531.0064 -530.6668 -530.6449 -192.1901 -35.6438 -34.3435 -34.2866 -31.5546 -30.8975 -30.6792 -30.2702 -17.6463 -17.4543 -16.4978 -16.4029 -16.1833 -15.9721 -15.2652 -15.0039 -13.4954 -13.0274 -12.9180 -12.7344 -12.6121 -12.3935 -12.0757 -11.9199 -11.4666 -11.3303 -10.7276 -10.5055 -10.3945 3.2483 3.6351 4.8415 5.7471 5.9439 6.7076 7.0157 7.4482 7.9837 8.5993 9.8940 10.2616 11.2711 12.9683 13.6268 14.9850 22.1236 22.2792 22.8825 23.3902 24.3233 25.2062 25.6197 26.1000 26.5667 27.3104 27.5152 28.6696 29.3681 29.7501 30.0501 30.9110 31.2388 31.4502 31.7669 32.1675 32.3563 32.7172 32.8215 33.2770 33.6305 33.9034 34.7946 35.0939 35.2255 35.4143 36.5343 36.7347 37.0097 37.5113 38.1483 40.3833 41.4114 45.0854 45.9610 46.1523 47.0780 47.3611 47.6928 47.8489 47.9073 48.0481 48.1960 48.3940 48.6066 48.8810 49.0152 49.1075 49.5664 51.5422 52.2402 52.5583 53.1329 54.5169 56.2245 59.9627 64.8025 64.8814 66.6047 67.1272 68.6384 69.4584 70.0358 72.2072 72.4931 74.6918 75.8497 79.9202 81.8945 87.7837 88.8740 88.9619 270.1725 687.3129 689.6748 694.4813 698.2396 890.5354 890.9799 898.9863 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 B F F F O H H H O H O H H H O H 0.696295 -0.397576 -0.395298 -0.397447 -0.816841 0.527504 0.530041 0.473007 -0.900564 0.479839 -0.856672 0.485300 0.476903 0.486069 -0.866090 0.475532 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 B F F F O H H H O H O H H H O H 4.3037 9.3976 9.3953 9.3974 8.8168 0.4725 0.4700 0.5270 8.9006 0.5202 8.8567 0.5147 0.5231 0.5139 8.8661 0.5245 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 0.6963 -0.3976 -0.3953 -0.3974 -0.8168 0.5275 0.5300 0.4730 -0.9006 0.4798 -0.8567 0.4853 0.4769 0.4861 -0.8661 0.4755 3.6793 1.0044 1.0028 0.9985 1.8198 0.7421 0.7388 0.7656 1.6751 0.7943 1.7260 0.7504 0.7582 0.7487 1.6938 0.7585 3.6793 1.0044 1.0028 0.9985 1.8198 0.7421 0.7388 0.7656 1.6751 0.7943 1.7260 0.7504 0.7582 0.7487 1.6938 0.7585 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9690 0.9585 0.9624 0.7384 0.5378 0.4913 0.1996 0.2422 0.7538 0.6309 0.7569 0.1628 0.7482 0.7489 0.7597 0 1 0 2 0 3 0 4 4 5 4 6 5 10 6 8 7 14 8 9 8 12 9 14 10 11 10 13 14 15 -0.005070993 -629.100571020612 -6.45190 5.81753 -0.63437 11.49806 -9.60805 1.89002 0.98987 -2.37016 -1.38029 2.42483 6.16342