Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:-.2658,.6965,-.0645;-.2363,1.5399,1.3665;.3151,1.2522,-.5942;-1.7648,1.3692,-.2947;.7232,-.3057,.651;1.8693,-1.8764,-.287;-.5728,-1.2467,-1.9255;-.5192,-.525,-1.2552;-.1783,2.0216,2.2342;.3351,1.4287,2.7868;.2528,-1.7304,-1.7886;2.5747,-1.7125,-1.6392;1.3572,-.9571,1.0958;.7819,-1.57,1.5647;-2.653,1.7998,-.4027;-2.7477,2.3284,.3926;2.0902,-2.3593,-1.1165; 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 415 RIJ-ON(X) (HFX calculated with O(N)) on functions 415 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 60 Dim 112 ENuc 272.3412587301 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 2.831e-02 Time for diagonalization 0.003 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 0.011 sec -1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:-.2658,.6965,-.0645;-.2363,1.5399,1.3665;.3151,1.2522,-.5942;-1.7648,1.3692,-.2947;.7232,-.3057,.651;1.8693,-1.8764,-.287;-.5728,-1.2467,-1.9255;-.5192,-.525,-1.2552;-.1783,2.0216,2.2342;.3351,1.4287,2.7868;.2528,-1.7304,-1.7886;2.5747,-1.7125,-1.6392;1.3572,-.9571,1.0958;.7819,-1.57,1.5647;-2.653,1.7998,-.4027;-2.7477,2.3284,.3926;2.0902,-2.3593,-1.1165; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 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 1268 GEPOL Volume 698.4845 GEPOL Surface-area 591.2912 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -457.21922206 272.34125873 -729.56048079 -1183.61878135 454.05830056 -0.13706579 -911.70679224 454.48757017 2.00601040 30.000000539219 30.000000539219 60.000001078438 -30.033447180828 -2.678512643380 -32.711959824208 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -529.6982 -529.6060 -529.1448 -529.1166 -529.0097 -528.5031 -29.8265 -29.3689 -29.2080 -29.0972 -29.0111 -27.2784 -15.4911 -15.4260 -15.1291 -15.0106 -14.7686 -12.7774 -12.1826 -11.8829 -11.7500 -11.4610 -11.1885 -9.6783 -9.5534 -9.3122 -9.2893 -9.2097 -8.3715 -8.3068 3.4413 4.6110 5.2024 5.6688 5.8724 6.8540 8.6705 8.8207 9.9831 10.1659 10.6376 22.7858 23.2084 23.7300 24.2323 24.5938 25.2538 25.6240 26.2539 26.4856 26.8639 27.0605 27.2272 27.2391 27.3244 27.8623 28.6086 29.4401 29.7455 30.8873 31.3851 32.3347 32.5015 34.0704 34.1331 34.5785 35.4726 37.4362 38.3039 40.4994 46.6363 48.3870 48.7166 48.8215 48.9495 48.9831 49.1757 49.2748 49.4921 49.6416 49.7394 49.7704 50.0261 50.1732 50.2724 50.4621 50.5098 50.5833 51.2304 51.6446 53.2821 53.7833 54.1626 55.1869 58.3211 68.9776 69.3871 69.7178 70.2274 70.5978 71.3819 75.0658 75.7749 76.3672 77.1338 78.2334 686.3184 691.4993 693.7394 694.5383 695.1290 698.0141 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O -0.951666 0.432687 0.412361 0.435380 0.448056 0.448271 -0.994498 0.424036 -0.978205 0.431172 0.415670 0.447296 -0.939476 0.447253 -0.978626 0.432017 -0.931728 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 8.9517 0.5673 0.5876 0.5646 0.5519 0.5517 8.9945 0.5760 8.9782 0.5688 0.5843 0.5527 8.9395 0.5527 8.9786 0.5680 8.9317 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 -0.9517 0.4327 0.4124 0.4354 0.4481 0.4483 -0.9945 0.4240 -0.9782 0.4312 0.4157 0.4473 -0.9395 0.4473 -0.9786 0.4320 -0.9317 1.6682 0.8536 0.8064 0.8492 0.8355 0.8298 1.4577 0.8603 1.4737 0.8007 0.8494 0.7842 1.5868 0.7829 1.4742 0.7987 1.5814 1.6682 0.8536 0.8064 0.8492 0.8355 0.8298 1.4577 0.8603 1.4737 0.8007 0.8494 0.7842 1.5868 0.7829 1.4742 0.7987 1.5814 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1966 0.7980 0.1958 0.2268 0.1841 0.6455 0.6493 0.5916 0.1648 0.6638 0.6710 0.7478 0.7985 0.1048 0.7857 0.7841 0.7992 0 1 0 2 0 3 0 4 0 7 1 8 3 14 4 12 5 12 5 16 6 7 6 10 8 9 10 16 11 16 12 13 14 15 -0.005308123 -457.181899800926 1.67362 0.37187 2.04549 0.23619 -0.44608 -0.20989 1.03457 0.10407 1.13864 2.35044 5.97434 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:-.2655,.6959,-.0627;-.231,1.5488,1.3645;.314,1.2528,-.5929;-1.7602,1.3719,-.2973;.7241,-.3051,.6503;1.8684,-1.8755,-.2886;-.5707,-1.2435,-1.9283;-.5192,-.5265,-1.2523;-.1868,2.0178,2.2396;.3344,1.426,2.7872;.2506,-1.7329,-1.7868;2.5751,-1.7167,-1.6399;1.3589,-.956,1.0942;.7851,-1.567,1.5664;-2.6533,1.7942,-.4017;-2.7476,2.3286,.3903;2.0853,-2.3592,-1.1184; 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 415 RIJ-ON(X) (HFX calculated with O(N)) on functions 415 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 60 Dim 112 ENuc 272.4079106401 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 2.821e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.008 sec Total time needed 0.014 sec -1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:-.2655,.6959,-.0627;-.231,1.5488,1.3645;.314,1.2528,-.5929;-1.7602,1.3719,-.2973;.7241,-.3051,.6503;1.8684,-1.8755,-.2886;-.5707,-1.2435,-1.9283;-.5192,-.5265,-1.2523;-.1868,2.0178,2.2396;.3344,1.426,2.7872;.2506,-1.7329,-1.7868;2.5751,-1.7167,-1.6399;1.3589,-.956,1.0942;.7851,-1.567,1.5664;-2.6533,1.7942,-.4017;-2.7476,2.3286,.3903;2.0853,-2.3592,-1.1184; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 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 1266 GEPOL Volume 698.6304 GEPOL Surface-area 591.6089 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -457.21924811 272.40791064 -729.62715875 -1183.75804081 454.13088207 -0.13714357 -911.70853707 454.48928896 2.00600665 29.999999403915 29.999999403915 59.999998807830 -30.033748073679 -2.678583303945 -32.712331377624 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -529.6942 -529.6023 -529.1467 -529.1122 -529.0079 -528.5054 -29.8324 -29.3723 -29.2049 -29.0919 -29.0082 -27.2802 -15.4995 -15.4309 -15.1295 -15.0073 -14.7678 -12.7789 -12.1806 -11.8808 -11.7487 -11.4608 -11.1871 -9.6785 -9.5528 -9.3116 -9.2836 -9.2084 -8.3732 -8.3089 3.4439 4.6144 5.2045 5.6660 5.8749 6.8600 8.6772 8.8291 9.9717 10.1702 10.6515 22.7812 23.2132 23.7264 24.2332 24.5776 25.2569 25.6309 26.2507 26.4866 26.8714 27.0429 27.2289 27.2436 27.3325 27.8618 28.6108 29.4451 29.7453 30.8955 31.3924 32.3368 32.5107 34.0730 34.1184 34.5681 35.4723 37.4697 38.3484 40.4887 46.6373 48.3920 48.7206 48.8253 48.9469 48.9905 49.1741 49.2774 49.4938 49.6437 49.7350 49.7708 50.0229 50.1943 50.2896 50.4649 50.5156 50.5878 51.2261 51.6389 53.2766 53.7808 54.1546 55.1895 58.2992 69.0249 69.3846 69.7286 70.1617 70.6030 71.4256 75.0854 75.7841 76.3775 77.1446 78.2511 686.3217 691.5147 693.7325 694.5485 695.1415 698.0312 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O -0.951555 0.432484 0.412469 0.435275 0.448162 0.448402 -0.994831 0.423997 -0.977884 0.431251 0.415847 0.447309 -0.939614 0.447221 -0.978798 0.431929 -0.931666 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 8.9516 0.5675 0.5875 0.5647 0.5518 0.5516 8.9948 0.5760 8.9779 0.5687 0.5842 0.5527 8.9396 0.5528 8.9788 0.5681 8.9317 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 -0.9516 0.4325 0.4125 0.4353 0.4482 0.4484 -0.9948 0.4240 -0.9779 0.4313 0.4158 0.4473 -0.9396 0.4472 -0.9788 0.4319 -0.9317 1.6685 0.8539 0.8062 0.8493 0.8353 0.8297 1.4574 0.8603 1.4740 0.8007 0.8494 0.7842 1.5866 0.7829 1.4738 0.7988 1.5817 1.6685 0.8539 0.8062 0.8493 0.8353 0.8297 1.4574 0.8603 1.4740 0.8007 0.8494 0.7842 1.5866 0.7829 1.4738 0.7988 1.5817 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.1966 0.7979 0.1963 0.2270 0.1839 0.6460 0.6488 0.5913 0.1648 0.6636 0.6710 0.7474 0.7984 0.1052 0.7857 0.7841 0.7992 0 1 0 2 0 3 0 4 0 7 1 8 3 14 4 12 5 12 5 16 6 7 6 10 8 9 10 16 11 16 12 13 14 15 -0.005309175 -457.181892128629 1.69651 0.37374 2.07024 0.24985 -0.44664 -0.19679 1.02999 0.10472 1.13471 2.36900 6.02153 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:-.264,.6956,-.0632;-.2387,1.5415,1.371;.3136,1.2569,-.5912;-1.7589,1.3663,-.293;.7258,-.3035,.6484;1.8663,-1.8754,-.2904;-.5736,-1.2476,-1.9237;-.5165,-.5226,-1.2567;-.1796,2.0225,2.2373;.3275,1.4259,2.7939;.2518,-1.7315,-1.7881;2.574,-1.7212,-1.6413;1.3614,-.9538,1.092;.7893,-1.5628,1.5678;-2.6474,1.7967,-.407;-2.7503,2.3263,.3877;2.0809,-2.36,-1.1201; 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 415 RIJ-ON(X) (HFX calculated with O(N)) on functions 415 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 60 Dim 112 ENuc 272.4788166847 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 2.816e-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 -1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:-.264,.6956,-.0632;-.2387,1.5415,1.371;.3136,1.2569,-.5912;-1.7589,1.3663,-.293;.7258,-.3035,.6484;1.8663,-1.8754,-.2904;-.5736,-1.2476,-1.9237;-.5165,-.5226,-1.2567;-.1796,2.0225,2.2373;.3275,1.4259,2.7939;.2518,-1.7315,-1.7881;2.574,-1.7212,-1.6413;1.3614,-.9538,1.092;.7893,-1.5628,1.5678;-2.6474,1.7967,-.407;-2.7503,2.3263,.3877;2.0809,-2.36,-1.1201; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 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 1266 GEPOL Volume 698.2624 GEPOL Surface-area 591.0221 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.4s -457.21928757 272.47881668 -729.69810426 -1183.90749117 454.20938691 -0.13723581 -911.71216711 454.49287954 2.00599879 30.000000574353 30.000000574353 60.000001148707 -30.034288493715 -2.678678221463 -32.712966715178 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -529.6923 -529.5967 -529.1524 -529.1086 -529.0031 -528.5058 -29.8373 -29.3754 -29.2045 -29.0906 -29.0046 -27.2795 -15.5080 -15.4349 -15.1344 -15.0074 -14.7684 -12.7824 -12.1807 -11.8782 -11.7447 -11.4599 -11.1819 -9.6783 -9.5531 -9.3172 -9.2811 -9.2047 -8.3710 -8.3090 3.4485 4.6178 5.2027 5.6667 5.8722 6.8755 8.6827 8.8358 9.9915 10.1738 10.6616 22.7831 23.2116 23.7220 24.2275 24.5918 25.2664 25.6292 26.2499 26.4697 26.8629 27.0656 27.2307 27.2521 27.3251 27.8671 28.6212 29.4361 29.7293 30.9006 31.3978 32.3367 32.5114 34.0685 34.1399 34.5775 35.4867 37.4385 38.3349 40.4950 46.6442 48.3893 48.7225 48.8257 48.9487 48.9977 49.1726 49.2755 49.4888 49.6496 49.7400 49.7688 50.0214 50.1813 50.2740 50.4652 50.5179 50.5882 51.2482 51.6399 53.2915 53.7794 54.1704 55.2050 58.3222 69.0530 69.4081 69.7381 70.1811 70.6293 71.3813 75.1099 75.7954 76.3777 77.1794 78.3117 686.3261 691.5231 693.7662 694.5692 695.1435 698.0412 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O -0.951677 0.432746 0.412448 0.435576 0.448273 0.448457 -0.995229 0.423919 -0.977669 0.431396 0.415947 0.447391 -0.939804 0.447160 -0.979193 0.431833 -0.931574 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 8.9517 0.5673 0.5876 0.5644 0.5517 0.5515 8.9952 0.5761 8.9777 0.5686 0.5841 0.5526 8.9398 0.5528 8.9792 0.5682 8.9316 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 -0.9517 0.4327 0.4124 0.4356 0.4483 0.4485 -0.9952 0.4239 -0.9777 0.4314 0.4159 0.4474 -0.9398 0.4472 -0.9792 0.4318 -0.9316 1.6681 0.8538 0.8063 0.8489 0.8352 0.8297 1.4570 0.8603 1.4744 0.8006 0.8495 0.7841 1.5862 0.7830 1.4733 0.7988 1.5821 1.6681 0.8538 0.8063 0.8489 0.8352 0.8297 1.4570 0.8603 1.4744 0.8006 0.8495 0.7841 1.5862 0.7830 1.4733 0.7988 1.5821 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.1956 0.7979 0.1965 0.2272 0.1841 0.6466 0.6481 0.5910 0.1649 0.6635 0.6710 0.7470 0.7984 0.1058 0.7856 0.7842 0.7993 0 1 0 2 0 3 0 4 0 7 1 8 3 14 4 12 5 12 5 16 6 7 6 10 8 9 10 16 11 16 12 13 14 15 -0.005309989 -457.181900117410 1.67324 0.37564 2.04889 0.23972 -0.44515 -0.20543 1.04763 0.10714 1.15477 2.36085 6.00081 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:-.264,.6956,-.0632;-.2387,1.5415,1.371;.3136,1.2569,-.5912;-1.7589,1.3663,-.293;.7258,-.3035,.6484;1.8663,-1.8754,-.2904;-.5736,-1.2476,-1.9237;-.5165,-.5226,-1.2567;-.1796,2.0225,2.2373;.3275,1.4259,2.7939;.2518,-1.7315,-1.7881;2.574,-1.7212,-1.6413;1.3614,-.9538,1.092;.7893,-1.5628,1.5678;-2.6474,1.7967,-.407;-2.7503,2.3263,.3877;2.0809,-2.36,-1.1201; 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 415 RIJ-ON(X) (HFX calculated with O(N)) on functions 415 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 60 Dim 112 ENuc 272.4788166847 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 2.816e-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 0.007 sec Total time needed 0.012 sec -1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:-.264,.6956,-.0632;-.2387,1.5415,1.371;.3136,1.2569,-.5912;-1.7589,1.3663,-.293;.7258,-.3035,.6484;1.8663,-1.8754,-.2904;-.5736,-1.2476,-1.9237;-.5165,-.5226,-1.2567;-.1796,2.0225,2.2373;.3275,1.4259,2.7939;.2518,-1.7315,-1.7881;2.574,-1.7212,-1.6413;1.3614,-.9538,1.092;.7893,-1.5628,1.5678;-2.6474,1.7967,-.407;-2.7503,2.3263,.3877;2.0809,-2.36,-1.1201; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 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 1266 GEPOL Volume 698.2624 GEPOL Surface-area 591.0221 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -457.21927959 272.47881668 -729.69809627 -1183.90697076 454.20887449 -0.13723718 -911.71159397 454.49231438 2.00600002 30.000000573541 30.000000573541 60.000001147081 -30.034273198066 -2.678677691940 -32.712950890006 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -529.6885 -529.5957 -529.1516 -529.1119 -529.0030 -528.5047 -29.8360 -29.3746 -29.2046 -29.0911 -29.0043 -27.2793 -15.5068 -15.4347 -15.1342 -15.0079 -14.7683 -12.7820 -12.1801 -11.8780 -11.7447 -11.4597 -11.1818 -9.6770 -9.5523 -9.3172 -9.2822 -9.2044 -8.3709 -8.3088 3.4487 4.6182 5.2030 5.6668 5.8722 6.8760 8.6830 8.8364 9.9915 10.1740 10.6618 22.7834 23.2117 23.7220 24.2278 24.5917 25.2664 25.6295 26.2502 26.4692 26.8633 27.0657 27.2304 27.2522 27.3247 27.8677 28.6216 29.4361 29.7292 30.9010 31.3985 32.3371 32.5119 34.0685 34.1402 34.5778 35.4868 37.4388 38.3351 40.4953 46.6446 48.3901 48.7230 48.8259 48.9493 48.9973 49.1732 49.2760 49.4888 49.6488 49.7403 49.7692 50.0222 50.1814 50.2743 50.4649 50.5175 50.5885 51.2486 51.6402 53.2919 53.7793 54.1707 55.2057 58.3223 69.0541 69.4081 69.7385 70.1810 70.6293 71.3816 75.1108 75.7956 76.3779 77.1790 78.3120 686.3268 691.5247 693.7652 694.5692 695.1445 698.0420 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O -0.951661 0.432762 0.412435 0.435597 0.448273 0.448423 -0.995256 0.423907 -0.977635 0.431387 0.415952 0.447397 -0.939807 0.447164 -0.979249 0.431845 -0.931533 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 8.9517 0.5672 0.5876 0.5644 0.5517 0.5516 8.9953 0.5761 8.9776 0.5686 0.5840 0.5526 8.9398 0.5528 8.9792 0.5682 8.9315 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 -0.9517 0.4328 0.4124 0.4356 0.4483 0.4484 -0.9953 0.4239 -0.9776 0.4314 0.4160 0.4474 -0.9398 0.4472 -0.9792 0.4318 -0.9315 1.6681 0.8537 0.8063 0.8489 0.8352 0.8297 1.4569 0.8603 1.4745 0.8006 0.8495 0.7841 1.5863 0.7830 1.4733 0.7988 1.5821 1.6681 0.8537 0.8063 0.8489 0.8352 0.8297 1.4569 0.8603 1.4745 0.8006 0.8495 0.7841 1.5863 0.7830 1.4733 0.7988 1.5821 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1955 0.7979 0.1966 0.2272 0.1841 0.6466 0.6480 0.5910 0.1650 0.6635 0.6710 0.7469 0.7984 0.1059 0.7856 0.7842 0.7993 0 1 0 2 0 3 0 4 0 7 1 8 3 14 4 12 5 12 5 16 6 7 6 10 8 9 10 16 11 16 12 13 14 15 -0.005309989 -457.181892132338 1.67324 0.37583 2.04908 0.23972 -0.44508 -0.20535 1.04763 0.10724 1.15486 2.36106 6.00133