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 B F F F O H H H O H H O H 1 2 2 2 3 4 4 4 3 4 4 3 4 115.80440959999997 AuxInfo=1/0/N:1,2,3,4,5;12;9/E:(2,3,4);;/CRV:1.4,5.3;;/rA:13nB4FFFO3HHHOHHOH/rB:s1;s1;s1;s1;s5;s5;;;s9;s9;s8;s12;/rC:.1115,-.8496,.377;.3777,-2.0403,.9345;-.006,-.8642,-.9803;-.97,-.2198,.9409;1.361,.106,.6731;1.1838,1.0224,.1673;1.4108,.2571,1.625;1.3352,2.2575,-1.4059;-1.5914,1.4807,-1.2488;-1.3824,.6257,-1.6433;-2.0294,1.2754,-.4161;.84,2.2243,-.5836;-.1132,2.0684,-.8385; 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 409 RIJ-ON(X) (HFX calculated with O(N)) on functions 409 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 62 Dim 117 ENuc 367.0189360631 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 1.817e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.009 sec Total time needed 0.015 sec 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 4 cpcm smd true smdsolvent "WATER" 115.80440959999997 AuxInfo=1/0/N:1,2,3,4,5;12;9/E:(2,3,4);;/CRV:1.4,5.3;;/rA:13nB4FFFO3HHHOHHOH/rB:s1;s1;s1;s1;s5;s5;;;s9;s9;s8;s12;/rC:.1115,-.8496,.377;.3777,-2.0403,.9345;-.006,-.8642,-.9803;-.97,-.2198,.9409;1.361,.106,.6731;1.1838,1.0224,.1673;1.4108,.2571,1.625;1.3352,2.2575,-1.4059;-1.5914,1.4807,-1.2488;-1.3824,.6257,-1.6433;-2.0294,1.2754,-.4161;.84,2.2243,-.5836;-.1132,2.0684,-.8385; 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 903 GEPOL Volume 696.2646 GEPOL Surface-area 487.2867 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.0s) Overall time for CPCM initialization 0.1s -552.85437349 367.01893606 -919.87330956 -1498.45590700 578.58259744 -0.03786263 -1102.43966929 549.58529579 2.00594826 31.000042788076 31.000042788076 62.000085576153 -34.203502222370 -2.846388078013 -37.049890300383 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -682.1439 -682.1015 -681.8819 -531.7926 -530.6444 -530.6092 -192.5637 -36.3301 -35.1212 -34.8075 -31.7722 -30.7922 -30.2532 -17.8034 -17.6231 -16.4350 -16.4047 -16.1704 -15.7632 -15.6194 -13.7761 -13.6046 -13.2036 -12.8642 -12.7156 -12.4895 -11.9933 -11.9103 -11.5868 -10.6547 -10.3103 3.4553 4.4377 4.9844 5.9450 6.6208 7.3997 7.9814 8.2697 8.9256 9.6451 10.3559 13.0494 14.2977 15.3293 22.2267 22.5702 23.1007 23.7381 25.0534 25.6965 26.1995 27.0802 27.7976 28.7882 29.7606 30.1007 30.4919 31.2781 31.5716 32.0495 32.3856 32.7339 33.0999 33.5098 33.9615 34.5902 35.0239 35.1663 35.7775 36.2223 36.8996 37.3100 38.5426 39.1255 39.6995 40.5189 45.0180 45.3786 45.8008 46.7200 47.4293 47.8574 48.0166 48.3439 48.4448 48.7558 49.1200 49.3003 49.9599 50.8274 52.1024 52.9281 53.5713 56.9156 57.9378 65.2601 66.4224 67.9680 68.2253 68.7819 70.0752 70.9869 72.7075 75.2507 77.1425 80.3446 88.4738 89.2105 89.8995 269.6359 687.9922 692.5355 696.7816 890.6836 891.8490 900.5619 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 B F F F O H H H O H H O H 0.705354 -0.339305 -0.372661 -0.383238 -0.794677 0.529569 0.519989 0.477622 -0.872857 0.475854 0.474534 -0.902684 0.482499 0 1 2 3 4 5 6 7 8 9 10 11 12 B F F F O H H H O H H O H 4.2946 9.3393 9.3727 9.3832 8.7947 0.4704 0.4800 0.5224 8.8729 0.5241 0.5255 8.9027 0.5175 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 0.7054 -0.3393 -0.3727 -0.3832 -0.7947 0.5296 0.5200 0.4776 -0.8729 0.4759 0.4745 -0.9027 0.4825 3.6518 1.0820 1.0408 1.0248 1.8627 0.7366 0.7154 0.7575 1.6989 0.7730 0.7699 1.6748 0.7916 3.6518 1.0820 1.0408 1.0248 1.8627 0.7366 0.7154 0.7575 1.6989 0.7730 0.7699 1.6748 0.7916 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0466 0.9620 0.9597 0.6260 0.4851 0.7102 0.2493 0.7562 0.7342 0.7452 0.1710 0.6185 0 1 0 2 0 3 0 4 4 5 4 6 5 11 7 11 8 9 8 10 8 12 11 12 -0.004430446 -552.806659119451 0.85888 -0.31460 0.54428 10.63580 -9.18974 1.44607 -3.48776 3.36608 -0.12168 1.54989 3.93951 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 B F F F O H H H O H H O H 1 2 2 2 3 4 4 4 3 4 4 3 4 115.80440959999997 AuxInfo=1/0/N:1,2,3,4,5;12;9/E:(2,3,4);;/CRV:1.4,5.3;;/rA:13nB4FFFO3HHHOHHOH/rB:s1;s1;s1;s1;s5;s5;;;s9;s9;s8;s12;/rC:.1251,-.8686,.4013;.4329,-2.0628,.9659;.0098,-.9359,-.9661;-.9915,-.2955,.9797;1.348,.1084,.6631;1.1904,1.0248,.1622;1.4384,.2839,1.6134;1.3475,2.2511,-1.3837;-1.6419,1.5499,-1.2914;-1.4153,.6969,-1.6786;-2.0442,1.3216,-.4456;.8349,2.2201,-.5681;-.1067,2.05,-.8512; 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 409 RIJ-ON(X) (HFX calculated with O(N)) on functions 409 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 62 Dim 117 ENuc 362.6862655920 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 1.960e-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 0.013 sec Total time needed 0.018 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 4 cpcm smd true smdsolvent "WATER" 115.80440959999997 AuxInfo=1/0/N:1,2,3,4,5;12;9/E:(2,3,4);;/CRV:1.4,5.3;;/rA:13nB4FFFO3HHHOHHOH/rB:s1;s1;s1;s1;s5;s5;;;s9;s9;s8;s12;/rC:.1251,-.8686,.4013;.4329,-2.0628,.9659;.0098,-.9359,-.9661;-.9915,-.2955,.9797;1.348,.1084,.6631;1.1904,1.0248,.1622;1.4384,.2839,1.6134;1.3475,2.2511,-1.3837;-1.6419,1.5499,-1.2914;-1.4153,.6969,-1.6786;-2.0442,1.3216,-.4456;.8349,2.2201,-.5681;-.1067,2.05,-.8512; 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 912 GEPOL Volume 705.8049 GEPOL Surface-area 500.5728 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -552.85626086 362.68626559 -915.54252645 -1489.79430773 574.25178128 -0.04158044 -1102.35589827 549.49963742 2.00610851 31.000035387037 31.000035387037 62.000070774075 -34.193841025934 -2.843830489627 -37.037671515561 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -682.0163 -682.0007 -681.8947 -531.8537 -530.7208 -530.6850 -192.6032 -36.1427 -34.8912 -34.7288 -31.8511 -30.8292 -30.3266 -17.7744 -17.6417 -16.4016 -16.3071 -16.1755 -15.6523 -15.4819 -13.7305 -13.4319 -13.1259 -12.8039 -12.6779 -12.4207 -12.1184 -11.8578 -11.6419 -10.6685 -10.4130 3.3504 4.3179 4.9343 5.8737 6.6371 7.4417 7.8640 8.1315 8.8376 9.7564 10.2404 12.9888 13.9374 15.0575 22.2640 22.5280 23.0288 23.7333 25.1476 25.6899 26.4592 27.0077 28.0848 28.8279 29.5279 30.0634 30.6275 31.0574 31.5493 32.0995 32.2810 32.5846 32.9927 33.5353 34.0692 34.6832 34.7294 35.0733 35.6200 36.3109 36.7975 37.0138 38.4751 39.0609 39.3963 40.5241 44.9360 45.4563 45.5573 46.6908 47.3389 47.7594 47.9201 48.1470 48.2744 48.6341 48.8759 49.0533 49.4926 50.9504 52.0575 53.0316 53.6365 57.1886 57.4373 65.1232 66.2778 67.4306 67.7101 68.6947 69.5766 70.9060 72.5102 74.8537 77.5486 80.5668 88.4685 88.7045 89.2003 269.3931 687.7852 692.7695 696.7363 890.3091 891.6048 899.9492 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 B F F F O H H H O H H O H 0.720509 -0.355669 -0.381468 -0.388114 -0.789275 0.532406 0.522167 0.479164 -0.868673 0.474099 0.473763 -0.900050 0.481142 0 1 2 3 4 5 6 7 8 9 10 11 12 B F F F O H H H O H H O H 4.2795 9.3557 9.3815 9.3881 8.7893 0.4676 0.4778 0.5208 8.8687 0.5259 0.5262 8.9000 0.5189 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 0.7205 -0.3557 -0.3815 -0.3881 -0.7893 0.5324 0.5222 0.4792 -0.8687 0.4741 0.4738 -0.9000 0.4811 3.6359 1.0587 1.0269 1.0203 1.8696 0.7332 0.7133 0.7559 1.7009 0.7717 0.7687 1.6778 0.7931 3.6359 1.0587 1.0269 1.0203 1.8696 0.7332 0.7133 0.7559 1.7009 0.7717 0.7687 1.6778 0.7931 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 1.0247 0.9570 0.9592 0.6399 0.4807 0.7081 0.2508 0.7552 0.7413 0.7488 0.1684 0.6228 0 1 0 2 0 3 0 4 4 5 4 6 5 11 7 11 8 9 8 10 8 12 11 12 -0.004355317 -552.811671433806 0.80681 -0.14074 0.66606 10.96191 -9.33666 1.62525 -3.67358 3.51492 -0.15866 1.76359 4.48270 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 B F F F O H H H O H H O H 1 2 2 2 3 4 4 4 3 4 4 3 4 115.80440959999997 AuxInfo=1/0/N:1,2,3,4,5;12;9/E:(2,3,4);;/CRV:1.4,5.3;;/rA:13nB4FFFO3HHHOHHOH/rB:s1;s1;s1;s1;s5;s5;;;s9;s9;s8;s12;/rC:.1504,-.9013,.435;.5213,-2.0995,1.0008;.0142,-1.008,-.9378;-.9901,-.3893,1.0416;1.3191,.1087,.6564;1.1587,1.0306,.1692;1.4704,.3052,1.6004;1.3662,2.2268,-1.3681;-1.6732,1.6284,-1.335;-1.4814,.7795,-1.7492;-2.0759,1.3774,-.4956;.841,2.2177,-.5577;-.093,2.0675,-.8589; 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 409 RIJ-ON(X) (HFX calculated with O(N)) on functions 409 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 62 Dim 117 ENuc 358.4334806529 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 2.112e-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 0.006 sec Total time needed 0.011 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 4 cpcm smd true smdsolvent "WATER" 115.80440959999997 AuxInfo=1/0/N:1,2,3,4,5;12;9/E:(2,3,4);;/CRV:1.4,5.3;;/rA:13nB4FFFO3HHHOHHOH/rB:s1;s1;s1;s1;s5;s5;;;s9;s9;s8;s12;/rC:.1504,-.9013,.435;.5213,-2.0995,1.0008;.0142,-1.008,-.9378;-.9901,-.3893,1.0416;1.3191,.1087,.6564;1.1587,1.0306,.1692;1.4704,.3052,1.6004;1.3662,2.2268,-1.3681;-1.6732,1.6284,-1.335;-1.4814,.7795,-1.7492;-2.0759,1.3774,-.4956;.841,2.2177,-.5577;-.093,2.0675,-.8589; 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 930 GEPOL Volume 713.0629 GEPOL Surface-area 516.0772 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -552.85598096 358.43348065 -911.28946161 -1481.40769947 570.11823785 -0.04573447 -1102.30022174 549.44424078 2.00620944 30.999968542314 30.999968542314 61.999937084628 -34.188579384192 -2.842067748990 -37.030647133181 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.9073 -681.8464 -681.8349 -531.8975 -530.8054 -530.6963 -192.5983 -35.9293 -34.6611 -34.5944 -31.9375 -30.8444 -30.4000 -17.8150 -17.6501 -16.4310 -16.2110 -16.1640 -15.5336 -15.2825 -13.6733 -13.2539 -13.0129 -12.7689 -12.6256 -12.3546 -12.1316 -11.7472 -11.6265 -10.7232 -10.4490 3.2507 4.2018 4.8887 5.8369 6.6238 7.4658 7.7032 8.0164 8.8282 9.9062 10.3281 12.9253 13.5647 14.7981 22.2934 22.5024 23.0013 23.7196 25.1569 25.6796 26.5615 27.0355 28.2706 28.9165 29.3411 30.1768 30.6639 30.9491 31.5816 32.0931 32.2654 32.6087 33.0280 33.5774 34.0743 34.4529 34.7103 34.9194 35.5836 36.3266 36.4776 37.0221 37.8681 38.8253 39.1070 40.5184 44.8745 45.2678 45.5902 46.7587 47.2777 47.6260 47.8296 47.9983 48.2572 48.5501 48.6222 48.8496 49.3931 51.0838 52.0241 53.0925 53.5900 56.8721 57.9185 65.0141 66.0229 66.9495 67.2039 68.4693 69.2826 71.2185 72.4349 74.4823 78.0586 81.0031 88.1251 88.4033 88.6836 269.3348 687.5784 692.7471 696.7533 890.1041 891.2627 899.3895 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 B F F F O H H H O H H O H 0.730887 -0.376219 -0.389367 -0.393380 -0.779983 0.536087 0.524620 0.481293 -0.865840 0.473230 0.473297 -0.896097 0.481472 0 1 2 3 4 5 6 7 8 9 10 11 12 B F F F O H H H O H H O H 4.2691 9.3762 9.3894 9.3934 8.7800 0.4639 0.4754 0.5187 8.8658 0.5268 0.5267 8.8961 0.5185 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 0.7309 -0.3762 -0.3894 -0.3934 -0.7800 0.5361 0.5246 0.4813 -0.8658 0.4732 0.4733 -0.8961 0.4815 3.6264 1.0305 1.0139 1.0129 1.8804 0.7282 0.7110 0.7539 1.7002 0.7686 0.7662 1.6838 0.7928 3.6264 1.0305 1.0139 1.0129 1.8804 0.7282 0.7110 0.7539 1.7002 0.7686 0.7662 1.6838 0.7928 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.9969 0.9549 0.9593 0.6641 0.4719 0.7054 0.2549 0.7535 0.7488 0.7533 0.1623 0.6290 0 1 0 2 0 3 0 4 4 5 4 6 5 11 7 11 8 9 8 10 8 12 11 12 -0.004255542 -552.814160071113 0.61854 0.07096 0.68950 11.37400 -9.52703 1.84697 -3.96155 3.70309 -0.25846 1.98835 5.05398 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 B F F F O H H H O H H O H 1 2 2 2 3 4 4 4 3 4 4 3 4 115.80440959999997 AuxInfo=1/0/N:1,2,3,4,5;12;9/E:(2,3,4);;/CRV:1.4,5.3;;/rA:13nB4FFFO3HHHOHHOH/rB:s1;s1;s1;s1;s5;s5;;;s9;s9;s8;s12;/rC:.1756,-.9307,.4648;.5924,-2.1245,1.0327;.0241,-1.0591,-.9062;-.9853,-.4669,1.0765;1.3008,.104,.6594;1.1411,1.0225,.1547;1.4783,.3197,1.5926;1.3808,2.2166,-1.355;-1.691,1.6889,-1.3613;-1.541,.8433,-1.8044;-2.1071,1.4292,-.5319;.8442,2.2139,-.5519;-.0853,2.0867,-.8689; 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 409 RIJ-ON(X) (HFX calculated with O(N)) on functions 409 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 62 Dim 117 ENuc 355.8752253006 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 2.169e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.007 sec Total time needed 0.012 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 4 cpcm smd true smdsolvent "WATER" 115.80440959999997 AuxInfo=1/0/N:1,2,3,4,5;12;9/E:(2,3,4);;/CRV:1.4,5.3;;/rA:13nB4FFFO3HHHOHHOH/rB:s1;s1;s1;s1;s5;s5;;;s9;s9;s8;s12;/rC:.1756,-.9307,.4648;.5924,-2.1245,1.0327;.0241,-1.0591,-.9062;-.9853,-.4669,1.0765;1.3008,.104,.6594;1.1411,1.0225,.1547;1.4783,.3197,1.5926;1.3808,2.2166,-1.355;-1.691,1.6889,-1.3613;-1.541,.8433,-1.8044;-2.1071,1.4292,-.5319;.8442,2.2139,-.5519;-.0853,2.0867,-.8689; 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 938 GEPOL Volume 713.8314 GEPOL Surface-area 525.3252 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -552.85543051 355.87522530 -908.73065581 -1476.40639291 567.67573710 -0.04847105 -1102.29075518 549.43532467 2.00622477 30.999942613757 30.999942613757 61.999885227515 -34.188745942996 -2.841615970123 -37.030361913119 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.8165 -681.7713 -681.7461 -531.9107 -530.8732 -530.6879 -192.5466 -35.8257 -34.5533 -34.4889 -31.9933 -30.8599 -30.4312 -17.8769 -17.6751 -16.4780 -16.1611 -16.1534 -15.4619 -15.1770 -13.6434 -13.1653 -12.9326 -12.7375 -12.5895 -12.3185 -12.0899 -11.6642 -11.6077 -10.7748 -10.4552 3.2029 4.1646 4.8749 5.8338 6.6457 7.4681 7.5926 7.9559 8.8091 9.9366 10.5393 12.9063 13.3977 14.7479 22.3244 22.5045 23.0145 23.7363 25.1393 25.6637 26.5760 27.1358 28.3003 28.9707 29.2481 30.2652 30.6376 30.9554 31.6174 31.9951 32.3399 32.6507 33.0241 33.6150 33.8969 34.2982 34.7446 34.9460 35.5815 36.2395 36.4165 36.9055 37.4542 38.3111 39.2409 40.5473 44.8585 45.3557 45.7361 46.8329 47.2739 47.5675 47.7572 47.9575 48.2799 48.4824 48.6253 48.7576 49.3895 51.1323 51.9738 53.0110 53.5203 56.6446 58.5066 64.9236 65.9046 66.6950 67.1025 68.4096 69.2445 71.5545 72.3735 74.2808 78.4294 81.2379 87.8741 88.3342 88.6299 269.4524 687.4398 692.6468 696.7651 890.1385 891.0661 899.1286 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 B F F F O H H H O H H O H 0.728997 -0.387111 -0.391680 -0.395201 -0.773261 0.538605 0.525809 0.483003 -0.864875 0.473060 0.473839 -0.893429 0.482244 0 1 2 3 4 5 6 7 8 9 10 11 12 B F F F O H H H O H H O H 4.2710 9.3871 9.3917 9.3952 8.7733 0.4614 0.4742 0.5170 8.8649 0.5269 0.5262 8.8934 0.5178 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 0.7290 -0.3871 -0.3917 -0.3952 -0.7733 0.5386 0.5258 0.4830 -0.8649 0.4731 0.4738 -0.8934 0.4822 3.6305 1.0152 1.0086 1.0098 1.8877 0.7249 0.7098 0.7523 1.6989 0.7663 0.7638 1.6891 0.7922 3.6305 1.0152 1.0086 1.0098 1.8877 0.7249 0.7098 0.7523 1.6989 0.7663 0.7638 1.6891 0.7922 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.9820 0.9569 0.9616 0.6827 0.4627 0.7038 0.2603 0.7520 0.7533 0.7553 0.1589 0.6318 0 1 0 2 0 3 0 4 4 5 4 6 5 11 7 11 8 9 8 10 8 12 11 12 -0.004175431 -552.814955935132 0.42326 0.23609 0.65934 11.70214 -9.68079 2.02135 -4.21095 3.84112 -0.36983 2.15810 5.48544 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 B F F F O H H H O H H O H 1 2 2 2 3 4 4 4 3 4 4 3 4 115.80440959999997 AuxInfo=1/0/N:1,2,3,4,5;12;9/E:(2,3,4);;/CRV:1.4,5.3;;/rA:13nB4FFFO3HHHOHHOH/rB:s1;s1;s1;s1;s5;s5;;;s9;s9;s8;s12;/rC:.1969,-.957,.4858;.6528,-2.1378,1.0589;.0308,-1.0976,-.8801;-.9773,-.5315,1.0965;1.2864,.1026,.6643;1.114,1.0202,.1486;1.4801,.3223,1.5891;1.3914,2.207,-1.3498;-1.7013,1.7372,-1.3795;-1.5798,.8977,-1.8419;-2.1272,1.4754,-.5555;.8448,2.2043,-.5541;-.0837,2.1009,-.8812; 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 409 RIJ-ON(X) (HFX calculated with O(N)) on functions 409 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 62 Dim 117 ENuc 354.4404668931 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 2.141e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.006 sec Total time needed 0.011 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 4 cpcm smd true smdsolvent "WATER" 115.80440959999997 AuxInfo=1/0/N:1,2,3,4,5;12;9/E:(2,3,4);;/CRV:1.4,5.3;;/rA:13nB4FFFO3HHHOHHOH/rB:s1;s1;s1;s1;s5;s5;;;s9;s9;s8;s12;/rC:.1969,-.957,.4858;.6528,-2.1378,1.0589;.0308,-1.0976,-.8801;-.9773,-.5315,1.0965;1.2864,.1026,.6643;1.114,1.0202,.1486;1.4801,.3223,1.5891;1.3914,2.207,-1.3498;-1.7013,1.7372,-1.3795;-1.5798,.8977,-1.8419;-2.1272,1.4754,-.5555;.8448,2.2043,-.5541;-.0837,2.1009,-.8812; 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 936 GEPOL Volume 713.8553 GEPOL Surface-area 530.8778 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -552.85518660 354.44046689 -907.29565349 -1473.61671109 566.32105759 -0.05004938 -1102.30985718 549.45467058 2.00618889 30.999978068464 30.999978068464 61.999956136929 -34.192049306400 -2.841871675461 -37.033920981861 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.7589 -681.7123 -681.6893 -531.8893 -530.9332 -530.6761 -192.4842 -35.7915 -34.5075 -34.4358 -32.0094 -30.8862 -30.4490 -17.9071 -17.7028 -16.5345 -16.1586 -16.1481 -15.4264 -15.1433 -13.6327 -13.1211 -12.8913 -12.7154 -12.5654 -12.2959 -12.0594 -11.6135 -11.5751 -10.8158 -10.4609 3.1844 4.1707 4.8769 5.8497 6.6721 7.4423 7.5805 7.9351 8.7950 10.0106 10.6886 12.9081 13.3755 14.8123 22.3441 22.5074 23.0373 23.7539 25.1063 25.6689 26.5594 27.2195 28.2672 29.0090 29.1829 30.3009 30.6565 30.9613 31.6472 31.9533 32.3750 32.6891 32.9879 33.6387 33.6976 34.1981 34.8031 34.9759 35.5562 36.1352 36.3986 36.7066 37.3433 38.0478 39.3459 40.6047 44.8987 45.5613 45.8549 46.8793 47.2743 47.5928 47.7521 47.9387 48.2877 48.4495 48.7334 48.7512 49.4288 51.1466 51.9742 52.9220 53.4817 56.5725 58.8956 64.8874 65.9333 66.6898 67.1251 68.3974 69.3584 71.8414 72.3737 74.1846 78.7373 81.3974 87.7776 88.5059 88.6252 269.6271 687.3720 692.5930 696.8254 890.2805 890.9873 899.0664 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 B F F F O H H H O H H O H 0.722205 -0.391579 -0.390704 -0.394614 -0.770582 0.540668 0.525602 0.484675 -0.864457 0.473585 0.474297 -0.892408 0.483312 0 1 2 3 4 5 6 7 8 9 10 11 12 B F F F O H H H O H H O H 4.2778 9.3916 9.3907 9.3946 8.7706 0.4593 0.4744 0.5153 8.8645 0.5264 0.5257 8.8924 0.5167 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 0.7222 -0.3916 -0.3907 -0.3946 -0.7706 0.5407 0.5256 0.4847 -0.8645 0.4736 0.4743 -0.8924 0.4833 3.6400 1.0086 1.0084 1.0095 1.8898 0.7216 0.7099 0.7509 1.6985 0.7643 0.7622 1.6915 0.7912 3.6400 1.0086 1.0084 1.0095 1.8898 0.7216 0.7099 0.7509 1.6985 0.7643 0.7622 1.6915 0.7912 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.9756 0.9613 0.9652 0.6937 0.4541 0.7037 0.2650 0.7504 0.7551 0.7564 0.1585 0.6314 0 1 0 2 0 3 0 4 4 5 4 6 5 11 7 11 8 9 8 10 8 12 11 12 -0.004118618 -552.815320781795 0.24876 0.36018 0.60894 11.96109 -9.81181 2.14928 -4.38953 3.93479 -0.45474 2.27969 5.79452 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 B F F F O H H H O H H O H 1 2 2 2 3 4 4 4 3 4 4 3 4 115.80440959999997 AuxInfo=1/0/N:1,2,3,4,5;12;9/E:(2,3,4);;/CRV:1.4,5.3;;/rA:13nB4FFFO3HHHOHHOH/rB:s1;s1;s1;s1;s5;s5;;;s9;s9;s8;s12;/rC:.204,-.9706,.4932;.6776,-2.134,1.0793;.0357,-1.122,-.8685;-.9742,-.5579,1.0942;1.2787,.1017,.6649;1.1041,1.0184,.1371;1.4818,.3222,1.586;1.3927,2.2056,-1.343;-1.7015,1.7594,-1.3831;-1.5911,.9283,-1.8596;-2.13,1.494,-.5611;.839,2.1941,-.5528;-.0891,2.1047,-.8857; 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 409 RIJ-ON(X) (HFX calculated with O(N)) on functions 409 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 62 Dim 117 ENuc 354.3805836018 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 2.106e-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 0.006 sec Total time needed 0.011 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 4 cpcm smd true smdsolvent "WATER" 115.80440959999997 AuxInfo=1/0/N:1,2,3,4,5;12;9/E:(2,3,4);;/CRV:1.4,5.3;;/rA:13nB4FFFO3HHHOHHOH/rB:s1;s1;s1;s1;s5;s5;;;s9;s9;s8;s12;/rC:.204,-.9706,.4932;.6776,-2.134,1.0793;.0357,-1.122,-.8685;-.9742,-.5579,1.0942;1.2787,.1017,.6649;1.1041,1.0184,.1371;1.4818,.3222,1.586;1.3927,2.2056,-1.343;-1.7015,1.7594,-1.3831;-1.5911,.9283,-1.8596;-2.13,1.494,-.5611;.839,2.1941,-.5528;-.0891,2.1047,-.8857; 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 938 GEPOL Volume 712.7296 GEPOL Surface-area 532.1025 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -552.85532026 354.38058360 -907.23590387 -1473.54074626 566.30484239 -0.05040384 -1102.34336004 549.48803978 2.00612803 30.999994906992 30.999994906992 61.999989813984 -34.196467615894 -2.842559354498 -37.039026970391 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.7376 -681.6893 -681.6721 -531.8215 -530.9354 -530.6870 -192.4085 -35.8065 -34.5043 -34.4425 -31.9641 -30.9020 -30.4621 -17.8907 -17.6950 -16.5741 -16.1938 -16.1500 -15.4250 -15.1581 -13.6335 -13.1054 -12.8853 -12.7066 -12.5497 -12.2793 -12.0535 -11.5962 -11.5350 -10.8191 -10.4729 3.1887 4.1878 4.8881 5.8629 6.6879 7.4339 7.6271 7.9674 8.8342 10.0904 10.7553 12.9679 13.4679 14.9348 22.3458 22.4849 23.0602 23.7663 25.0666 25.6931 26.5456 27.2492 28.2302 28.9812 29.1846 30.2956 30.6775 30.9577 31.6608 31.9427 32.3713 32.6947 32.9737 33.6330 33.6519 34.1476 34.8464 34.9840 35.5721 36.1203 36.3883 36.6269 37.3389 38.0074 39.4283 40.7048 44.9998 45.7354 45.9563 46.9200 47.3118 47.6528 47.7513 47.9528 48.2649 48.4973 48.7433 48.9166 49.5316 51.1530 52.0076 52.9024 53.4998 56.6146 59.0419 64.8887 65.9781 66.8493 67.2886 68.4904 69.5031 71.9945 72.4149 74.2768 79.0387 81.5106 87.9029 88.6669 88.7369 269.8300 687.3767 692.6427 696.9363 890.4416 891.0367 899.1546 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 B F F F O H H H O H H O H 0.714934 -0.390097 -0.389593 -0.391709 -0.771998 0.541279 0.524340 0.485417 -0.864306 0.474332 0.474999 -0.891965 0.484367 0 1 2 3 4 5 6 7 8 9 10 11 12 B F F F O H H H O H H O H 4.2851 9.3901 9.3896 9.3917 8.7720 0.4587 0.4757 0.5146 8.8643 0.5257 0.5250 8.8920 0.5156 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 0.7149 -0.3901 -0.3896 -0.3917 -0.7720 0.5413 0.5243 0.4854 -0.8643 0.4743 0.4750 -0.8920 0.4844 3.6494 1.0099 1.0091 1.0125 1.8861 0.7199 0.7112 0.7502 1.6991 0.7630 0.7613 1.6924 0.7904 3.6494 1.0099 1.0091 1.0125 1.8861 0.7199 0.7112 0.7502 1.6991 0.7630 0.7613 1.6924 0.7904 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.9772 0.9640 0.9699 0.6954 0.4480 0.7046 0.2691 0.7496 0.7552 0.7561 0.1602 0.6287 0 1 0 2 0 3 0 4 4 5 4 6 5 11 7 11 8 9 8 10 8 12 11 12 -0.004100713 -552.815529198217 0.18008 0.39766 0.57774 12.07567 -9.86618 2.20949 -4.46609 3.95609 -0.50999 2.34003 5.94787 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 B F F F O H H H O H H O H 1 2 2 2 3 4 4 4 3 4 4 3 4 115.80440959999997 AuxInfo=1/0/N:1,2,3,4,5;12;9/E:(2,3,4);;/CRV:1.4,5.3;;/rA:13nB4FFFO3HHHOHHOH/rB:s1;s1;s1;s1;s5;s5;;;s9;s9;s8;s12;/rC:.2049,-.9789,.4962;.6958,-2.1252,1.0923;.037,-1.1388,-.8631;-.9796,-.5801,1.0908;1.2707,.1059,.6608;1.0885,1.0282,.1352;1.4877,.3162,1.5813;1.3933,2.2009,-1.3406;-1.6913,1.7721,-1.3811;-1.592,.9455,-1.8656;-2.1284,1.5092,-.5635;.8347,2.1866,-.554;-.0937,2.1021,-.8878; 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 409 RIJ-ON(X) (HFX calculated with O(N)) on functions 409 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 62 Dim 117 ENuc 354.5328324914 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 2.070e-02 Time for diagonalization 0.004 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 0.013 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 4 cpcm smd true smdsolvent "WATER" 115.80440959999997 AuxInfo=1/0/N:1,2,3,4,5;12;9/E:(2,3,4);;/CRV:1.4,5.3;;/rA:13nB4FFFO3HHHOHHOH/rB:s1;s1;s1;s1;s5;s5;;;s9;s9;s8;s12;/rC:.2049,-.9789,.4962;.6958,-2.1252,1.0923;.037,-1.1388,-.8631;-.9796,-.5801,1.0908;1.2707,.1059,.6608;1.0885,1.0282,.1352;1.4877,.3162,1.5813;1.3933,2.2009,-1.3406;-1.6913,1.7721,-1.3811;-1.592,.9455,-1.8656;-2.1284,1.5092,-.5635;.8347,2.1866,-.554;-.0937,2.1021,-.8878; 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 939 GEPOL Volume 711.6357 GEPOL Surface-area 532.0624 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -552.85539958 354.53283249 -907.38823207 -1473.88142915 566.49319708 -0.05050767 -1102.36640947 549.51100989 2.00608612 31.000003217654 31.000003217654 62.000006435309 -34.199474469233 -2.843163966550 -37.042638435782 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.7218 -681.6775 -681.6697 -531.7586 -530.9396 -530.6999 -192.3710 -35.8163 -34.5086 -34.4469 -31.9088 -30.9201 -30.4778 -17.8506 -17.6807 -16.6206 -16.2353 -16.1444 -15.4187 -15.1751 -13.6397 -13.0916 -12.8839 -12.7068 -12.5363 -12.2631 -12.0534 -11.5878 -11.5021 -10.8172 -10.4894 3.1982 4.2018 4.8936 5.8725 6.6960 7.4351 7.6741 8.0151 8.8870 10.1674 10.7716 12.9975 13.5600 15.0028 22.3197 22.4159 23.0782 23.7654 25.0101 25.7182 26.5272 27.2456 28.2134 28.9541 29.2170 30.2982 30.7059 30.9559 31.6876 31.9574 32.3708 32.7022 32.9803 33.6320 33.6599 34.1002 34.8614 34.9887 35.5576 36.0862 36.3719 36.5865 37.3418 37.9973 39.4855 40.8304 45.0131 45.8472 46.0134 46.9364 47.3217 47.7103 47.7685 47.9958 48.2325 48.5295 48.7315 49.0262 49.6283 51.1740 52.0238 52.9116 53.5240 56.6312 59.0406 64.9082 66.0509 66.9623 67.3826 68.5780 69.6040 72.0416 72.4658 74.5099 79.3445 81.5942 87.9651 88.7087 88.8820 269.9140 687.4119 692.7671 697.0890 890.5281 891.0910 899.2017 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 B F F F O H H H O H H O H 0.711170 -0.387640 -0.388809 -0.390904 -0.775497 0.541796 0.522765 0.486213 -0.863713 0.475222 0.475831 -0.892447 0.486014 0 1 2 3 4 5 6 7 8 9 10 11 12 B F F F O H H H O H H O H 4.2888 9.3876 9.3888 9.3909 8.7755 0.4582 0.4772 0.5138 8.8637 0.5248 0.5242 8.8924 0.5140 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 0.7112 -0.3876 -0.3888 -0.3909 -0.7755 0.5418 0.5228 0.4862 -0.8637 0.4752 0.4758 -0.8924 0.4860 3.6542 1.0126 1.0098 1.0134 1.8800 0.7181 0.7128 0.7497 1.7009 0.7619 0.7604 1.6917 0.7890 3.6542 1.0126 1.0098 1.0134 1.8800 0.7181 0.7128 0.7497 1.7009 0.7619 0.7604 1.6917 0.7890 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9801 0.9658 0.9716 0.6943 0.4415 0.7059 0.2736 0.7487 0.7547 0.7555 0.1635 0.6239 0 1 0 2 0 3 0 4 4 5 4 6 5 11 7 11 8 9 8 10 8 12 11 12 -0.004096034 -552.815652458948 0.15004 0.39016 0.54020 12.14595 -9.89745 2.24850 -4.50055 3.95431 -0.54624 2.37612 6.03961 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 B F F F O H H H O H H O H 1 2 2 2 3 4 4 4 3 4 4 3 4 115.80440959999997 AuxInfo=1/0/N:1,2,3,4,5;12;9/E:(2,3,4);;/CRV:1.4,5.3;;/rA:13nB4FFFO3HHHOHHOH/rB:s1;s1;s1;s1;s5;s5;;;s9;s9;s8;s12;/rC:.2061,-.9894,.4983;.7118,-2.1136,1.1169;.047,-1.1719,-.8605;-.9877,-.5996,1.0782;1.2613,.1089,.655;1.0807,1.0371,.1243;1.4916,.3133,1.5738;1.3936,2.2007,-1.3328;-1.6788,1.7888,-1.3735;-1.6005,.9687,-1.8764;-2.125,1.5228,-.5616;.8284,2.1798,-.5507;-.1008,2.0982,-.8898; 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 409 RIJ-ON(X) (HFX calculated with O(N)) on functions 409 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 62 Dim 117 ENuc 354.4870968429 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 2.044e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.007 sec Total time needed 0.012 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 4 cpcm smd true smdsolvent "WATER" 115.80440959999997 AuxInfo=1/0/N:1,2,3,4,5;12;9/E:(2,3,4);;/CRV:1.4,5.3;;/rA:13nB4FFFO3HHHOHHOH/rB:s1;s1;s1;s1;s5;s5;;;s9;s9;s8;s12;/rC:.2061,-.9894,.4983;.7118,-2.1136,1.1169;.047,-1.1719,-.8605;-.9877,-.5996,1.0782;1.2613,.1089,.655;1.0807,1.0371,.1243;1.4916,.3133,1.5738;1.3936,2.2007,-1.3328;-1.6788,1.7888,-1.3735;-1.6005,.9687,-1.8764;-2.125,1.5228,-.5616;.8284,2.1798,-.5507;-.1008,2.0982,-.8898; 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 931 GEPOL Volume 710.8249 GEPOL Surface-area 532.6123 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.0s) Overall time for CPCM initialization 0.1s -552.85534052 354.48709684 -907.34243737 -1473.85000922 566.50757185 -0.05085750 -1102.37128156 549.51594103 2.00607698 31.000009833350 31.000009833350 62.000019666701 -34.200286461697 -2.843617663066 -37.043904124763 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.6977 -681.6763 -681.6708 -531.6272 -530.9746 -530.7418 -192.3441 -35.8097 -34.5039 -34.4426 -31.8328 -30.9302 -30.4843 -17.8038 -17.6376 -16.6684 -16.2584 -16.1262 -15.4033 -15.1790 -13.6550 -13.0693 -12.8772 -12.7118 -12.5166 -12.2416 -12.0515 -11.5792 -11.4501 -10.8079 -10.5138 3.1982 4.2151 4.8960 5.8638 6.6949 7.4249 7.6977 8.0668 8.9511 10.2275 10.8099 13.0077 13.6301 15.0242 22.2760 22.3297 23.1071 23.7499 24.9269 25.7424 26.4927 27.2593 28.1988 28.9236 29.2541 30.3054 30.7463 30.9585 31.6970 31.9619 32.3841 32.6981 33.0021 33.6316 33.6754 34.0228 34.8762 34.9886 35.5716 36.0435 36.2743 36.5449 37.3421 37.9516 39.4993 41.0067 45.0302 45.9141 46.0420 46.9533 47.3248 47.7073 47.8044 48.0487 48.2052 48.5611 48.7063 49.0683 49.7647 51.1910 52.0140 52.9001 53.5450 56.6234 59.0359 64.8618 66.0264 67.0428 67.4528 68.7010 69.6714 72.0935 72.4056 74.7907 79.7148 81.6849 87.9904 88.7127 88.9608 269.9562 687.4350 692.9291 697.2601 890.5610 891.1075 899.2010 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 B F F F O H H H O H H O H 0.709763 -0.386172 -0.390162 -0.390567 -0.778064 0.541950 0.520406 0.487271 -0.862925 0.476702 0.477051 -0.893634 0.488383 0 1 2 3 4 5 6 7 8 9 10 11 12 B F F F O H H H O H H O H 4.2902 9.3862 9.3902 9.3906 8.7781 0.4581 0.4796 0.5127 8.8629 0.5233 0.5229 8.8936 0.5116 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 0.7098 -0.3862 -0.3902 -0.3906 -0.7781 0.5419 0.5204 0.4873 -0.8629 0.4767 0.4771 -0.8936 0.4884 3.6559 1.0140 1.0081 1.0139 1.8744 0.7164 0.7151 0.7488 1.7037 0.7601 0.7592 1.6905 0.7867 3.6559 1.0140 1.0081 1.0139 1.8744 0.7164 0.7151 0.7488 1.7037 0.7601 0.7592 1.6905 0.7867 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9816 0.9652 0.9724 0.6948 0.4332 0.7078 0.2800 0.7476 0.7540 0.7543 0.1681 0.6168 0 1 0 2 0 3 0 4 4 5 4 6 5 11 7 11 8 9 8 10 8 12 11 12 -0.004088012 -552.815710067340 0.11271 0.37949 0.49220 12.23959 -9.93431 2.30528 -4.54203 3.93330 -0.60873 2.43457 6.18819 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 B F F F O H H H O H H O H 1 2 2 2 3 4 4 4 3 4 4 3 4 115.80440959999997 AuxInfo=1/0/N:1,2,3,4,12,5,6;9/E:(2,3,4);/CRV:1.4,5.3,6.3,7.2;/rA:13nB4FFFO3H2HHOHHO3H/rB:s1;s1;s1;s1;s5;s5;;;s9;s9;s6s8;s12;/rC:.2092,-.9998,.499;.7199,-2.1056,1.1442;.0677,-1.2104,-.8604;-.9963,-.6121,1.0578;1.2528,.11,.6481;1.0716,1.0459,.1154;1.4935,.3091,1.565;1.3904,2.2024,-1.3291;-1.6697,1.8051,-1.3656;-1.6043,.991,-1.8776;-2.1208,1.537,-.557;.8227,2.1766,-.549;-.1089,2.0944,-.8898; 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 409 RIJ-ON(X) (HFX calculated with O(N)) on functions 409 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 62 Dim 117 ENuc 354.2513384635 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 2.029e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.006 sec Total time needed 0.011 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 4 cpcm smd true smdsolvent "WATER" 115.80440959999997 AuxInfo=1/0/N:1,2,3,4,12,5,6;9/E:(2,3,4);/CRV:1.4,5.3,6.3,7.2;/rA:13nB4FFFO3H2HHOHHO3H/rB:s1;s1;s1;s1;s5;s5;;;s9;s9;s6s8;s12;/rC:.2092,-.9998,.499;.7199,-2.1056,1.1442;.0677,-1.2104,-.8604;-.9963,-.6121,1.0578;1.2528,.11,.6481;1.0716,1.0459,.1154;1.4935,.3091,1.565;1.3904,2.2024,-1.3291;-1.6697,1.8051,-1.3656;-1.6043,.991,-1.8776;-2.1208,1.537,-.557;.8227,2.1766,-.549;-.1089,2.0944,-.8898; 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 926 GEPOL Volume 710.5060 GEPOL Surface-area 533.1804 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -552.85523099 354.25133846 -907.10656945 -1473.41601126 566.30944181 -0.05137330 -1102.37175989 549.51652890 2.00607571 31.000014654474 31.000014654474 62.000029308948 -34.200563736882 -2.843887242905 -37.044450979788 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.6807 -681.6668 -681.6613 -531.5948 -530.9837 -530.7653 -192.3321 -35.7872 -34.4874 -34.4250 -31.7995 -30.9472 -30.4996 -17.7831 -17.6103 -16.6984 -16.2924 -16.1080 -15.3843 -15.1649 -13.6715 -13.0479 -12.8638 -12.7213 -12.5014 -12.2283 -12.0446 -11.5690 -11.4204 -10.8024 -10.5376 3.2001 4.2271 4.9009 5.8670 6.6930 7.4189 7.6946 8.1045 9.0023 10.2477 10.8523 12.9903 13.6497 14.9993 22.2150 22.2672 23.1370 23.7423 24.8579 25.7623 26.4755 27.2772 28.1954 28.8901 29.2794 30.3121 30.7828 30.9764 31.7137 31.9750 32.4035 32.6995 33.0220 33.6286 33.7099 33.9511 34.8887 34.9882 35.5748 35.9641 36.2158 36.5319 37.3437 37.8940 39.4763 41.1345 45.0293 45.9113 46.0511 46.9651 47.2955 47.6832 47.8174 48.0936 48.1850 48.5596 48.6921 49.0343 49.8564 51.1985 51.9692 52.8590 53.5340 56.6039 59.0484 64.8683 65.9748 67.0176 67.5010 68.7888 69.6917 72.1176 72.4216 75.0395 79.9350 81.7352 87.9576 88.6875 88.9461 269.9504 687.4729 693.0671 697.3630 890.5235 891.1014 899.1577 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 B F F F O H H H O H H O H 0.711226 -0.385880 -0.392764 -0.391418 -0.780900 0.542333 0.519181 0.487881 -0.861936 0.477868 0.477951 -0.893698 0.490155 0 1 2 3 4 5 6 7 8 9 10 11 12 B F F F O H H H O H H O H 4.2888 9.3859 9.3928 9.3914 8.7809 0.4577 0.4808 0.5121 8.8619 0.5221 0.5220 8.8937 0.5098 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 0.7112 -0.3859 -0.3928 -0.3914 -0.7809 0.5423 0.5192 0.4879 -0.8619 0.4779 0.4780 -0.8937 0.4902 3.6541 1.0143 1.0047 1.0131 1.8694 0.7147 0.7163 0.7483 1.7064 0.7585 0.7584 1.6907 0.7847 3.6541 1.0143 1.0047 1.0131 1.8694 0.7147 0.7163 0.7483 1.7064 0.7585 0.7584 1.6907 0.7847 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.9817 0.9630 0.9713 0.6966 0.4250 0.7087 0.2864 0.7469 0.7534 0.7534 0.1724 0.6106 0 1 0 2 0 3 0 4 4 5 4 6 5 11 7 11 8 9 8 10 8 12 11 12 -0.004080769 -552.815738187736 0.06893 0.38243 0.45137 12.33577 -9.97365 2.36212 -4.56215 3.91247 -0.64969 2.49108 6.33181 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 B F F F O H H H O H H O H 1 2 2 2 3 4 4 4 3 4 4 3 4 115.80440959999997 AuxInfo=1/0/N:1,2,3,4,12,5,6;9/E:(2,3,4);/CRV:1.4,5.3,6.3,7.2;/rA:13nB4FFFO3H2HHOHHO3H/rB:s1;s1;s1;s1;s5;s5;;;s9;s9;s6s8;s12;/rC:.2092,-.9998,.499;.7199,-2.1056,1.1442;.0677,-1.2104,-.8604;-.9963,-.6121,1.0578;1.2528,.11,.6481;1.0716,1.0459,.1154;1.4935,.3091,1.565;1.3904,2.2024,-1.3291;-1.6697,1.8051,-1.3656;-1.6043,.991,-1.8776;-2.1208,1.537,-.557;.8227,2.1766,-.549;-.1089,2.0944,-.8898; 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 409 RIJ-ON(X) (HFX calculated with O(N)) on functions 409 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 62 Dim 117 ENuc 354.2513384635 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 2.029e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.006 sec Total time needed 0.011 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 4 cpcm smd true smdsolvent "WATER" 115.80440959999997 AuxInfo=1/0/N:1,2,3,4,12,5,6;9/E:(2,3,4);/CRV:1.4,5.3,6.3,7.2;/rA:13nB4FFFO3H2HHOHHO3H/rB:s1;s1;s1;s1;s5;s5;;;s9;s9;s6s8;s12;/rC:.2092,-.9998,.499;.7199,-2.1056,1.1442;.0677,-1.2104,-.8604;-.9963,-.6121,1.0578;1.2528,.11,.6481;1.0716,1.0459,.1154;1.4935,.3091,1.565;1.3904,2.2024,-1.3291;-1.6697,1.8051,-1.3656;-1.6043,.991,-1.8776;-2.1208,1.537,-.557;.8227,2.1766,-.549;-.1089,2.0944,-.8898; 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 926 GEPOL Volume 710.5060 GEPOL Surface-area 533.1804 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -552.85520671 354.25133846 -907.10654517 -1473.41485940 566.30831422 -0.05137599 -1102.37016200 549.51495529 2.00607855 31.000014652849 31.000014652849 62.000029305699 -34.200522109701 -2.843887004198 -37.044409113898 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.6714 -681.6687 -681.6592 -531.5776 -530.9843 -530.7752 -192.3325 -35.7859 -34.4863 -34.4233 -31.7952 -30.9475 -30.5013 -17.7801 -17.6063 -16.6989 -16.2955 -16.1061 -15.3829 -15.1635 -13.6711 -13.0467 -12.8625 -12.7223 -12.5011 -12.2260 -12.0435 -11.5676 -11.4166 -10.8008 -10.5406 3.1999 4.2279 4.9011 5.8663 6.6933 7.4193 7.6951 8.1053 9.0030 10.2488 10.8542 12.9911 13.6503 15.0001 22.2146 22.2684 23.1384 23.7423 24.8575 25.7637 26.4741 27.2778 28.1946 28.8911 29.2812 30.3130 30.7811 30.9773 31.7136 31.9749 32.4048 32.7001 33.0227 33.6289 33.7105 33.9519 34.8891 34.9887 35.5760 35.9653 36.2160 36.5324 37.3440 37.8950 39.4780 41.1367 45.0307 45.9121 46.0525 46.9641 47.2968 47.6830 47.8172 48.0942 48.1839 48.5610 48.6900 49.0351 49.8577 51.2000 51.9701 52.8599 53.5341 56.6055 59.0510 64.8660 65.9768 67.0193 67.5021 68.7884 69.6925 72.1195 72.4194 75.0389 79.9377 81.7378 87.9588 88.6885 88.9466 269.9504 687.4684 693.0715 697.3690 890.5287 891.1014 899.1608 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 B F F F O H H H O H H O H 0.711082 -0.385906 -0.392718 -0.391417 -0.780730 0.542294 0.519088 0.487916 -0.862029 0.477955 0.478013 -0.893727 0.490179 0 1 2 3 4 5 6 7 8 9 10 11 12 B F F F O H H H O H H O H 4.2889 9.3859 9.3927 9.3914 8.7807 0.4577 0.4809 0.5121 8.8620 0.5220 0.5220 8.8937 0.5098 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 0.7111 -0.3859 -0.3927 -0.3914 -0.7807 0.5423 0.5191 0.4879 -0.8620 0.4780 0.4780 -0.8937 0.4902 3.6542 1.0143 1.0048 1.0131 1.8696 0.7148 0.7164 0.7483 1.7064 0.7584 0.7583 1.6907 0.7847 3.6542 1.0143 1.0048 1.0131 1.8696 0.7148 0.7164 0.7483 1.7064 0.7584 0.7583 1.6907 0.7847 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9817 0.9631 0.9713 0.6968 0.4249 0.7088 0.2866 0.7469 0.7533 0.7534 0.1725 0.6105 0 1 0 2 0 3 0 4 4 5 4 6 5 11 7 11 8 9 8 10 8 12 11 12 -0.004080769 -552.815713910243 0.06893 0.38227 0.45120 12.33577 -9.97331 2.36246 -4.56215 3.91203 -0.65013 2.49148 6.33284