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:1.2849,.6533,.363;1.5619,.9619,1.9081;2.0365,.1327,.0654;.7812,1.4633,-.8461;.2335,-.2851,.5913;-1.153,.9357,-1.62;-.9712,-3.0206,-.9634;-.8246,-2.3416,-.2762;1.6874,1.1047,2.8908;1.2688,.3378,3.2884;-1.2755,-2.5105,-1.7176;-1.6082,-.1295,-.6384;-.5762,-.9416,.7315;-.9101,-.7862,1.6178;.3862,1.9506,-1.6476;.063,2.7823,-1.2906;-1.9081,.3471,-1.4309; 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 274.0279389941 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 2.518e-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:1.2849,.6533,.363;1.5619,.9619,1.9081;2.0365,.1327,.0654;.7812,1.4633,-.8461;.2335,-.2851,.5913;-1.153,.9357,-1.62;-.9712,-3.0206,-.9634;-.8246,-2.3416,-.2762;1.6874,1.1047,2.8908;1.2688,.3378,3.2884;-1.2755,-2.5105,-1.7176;-1.6082,-.1295,-.6384;-.5762,-.9416,.7315;-.9101,-.7862,1.6178;.3862,1.9506,-1.6476;.063,2.7823,-1.2906;-1.9081,.3471,-1.4309; 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 1267 GEPOL Volume 690.1501 GEPOL Surface-area 583.6434 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -457.21742523 274.02793899 -731.24536423 -1187.10397268 455.85860845 -0.12983618 -911.72306800 454.50564277 2.00596644 29.999987448043 29.999987448043 59.999974896085 -30.039293661808 -2.681723322240 -32.721016984048 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 -529.3935 -529.3688 -529.3419 -529.1428 -528.9978 -528.4557 -29.6293 -29.4061 -29.1156 -29.0553 -28.9179 -27.3395 -15.4204 -15.3116 -15.2765 -14.9991 -14.9100 -12.9117 -12.2474 -11.9215 -11.7543 -11.2461 -10.7986 -9.5436 -9.4170 -9.3791 -9.2819 -9.1987 -8.3960 -8.2906 3.5072 4.7728 4.8639 5.7802 6.1059 7.1932 8.6991 9.2453 9.4787 10.7127 11.4353 22.8216 23.5079 23.6196 23.8897 24.2768 25.1169 25.5910 26.0080 26.1481 26.6837 26.8134 27.0708 27.2374 27.6395 28.4180 28.7889 29.5450 30.5504 30.8470 31.7353 32.3145 33.0528 33.4082 34.4803 34.5935 35.0571 35.8778 37.4435 39.4274 46.7870 48.1620 48.5666 48.9356 49.0495 49.0768 49.3417 49.4247 49.5324 49.6594 49.7821 49.8743 50.2554 50.2616 50.4129 50.5906 50.6804 50.8588 51.1684 52.6415 53.4906 53.9583 54.6422 55.5229 56.5702 68.7778 69.4736 69.9040 70.0433 70.6733 71.8399 74.9527 75.8558 77.7546 78.2441 80.5921 686.4791 691.9452 692.8231 695.0641 695.7750 698.9470 -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 -0.975320 0.435182 0.414414 0.445147 0.457941 0.425735 -0.960287 0.447111 -0.985195 0.428129 0.435101 0.428657 -0.942535 0.445164 -0.949539 0.439903 -0.989609 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 8.9753 0.5648 0.5856 0.5549 0.5421 0.5743 8.9603 0.5529 8.9852 0.5719 0.5649 0.5713 8.9425 0.5548 8.9495 0.5601 8.9896 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 -0.9753 0.4352 0.4144 0.4451 0.4579 0.4257 -0.9603 0.4471 -0.9852 0.4281 0.4351 0.4287 -0.9425 0.4452 -0.9495 0.4399 -0.9896 1.6024 0.8488 0.8054 0.8343 0.8126 0.8507 1.5058 0.8302 1.4639 0.8014 0.8002 0.8445 1.6082 0.7858 1.5641 0.7896 1.4757 1.6024 0.8488 0.8054 0.8343 0.8126 0.8507 1.5058 0.8302 1.4639 0.8014 0.8002 0.8445 1.6082 0.7858 1.5641 0.7896 1.4757 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2152 0.7982 0.2393 0.2858 0.6350 0.5907 0.5157 0.1471 0.7080 0.6914 0.7921 0.1392 0.8022 0.1232 0.7177 0.7792 0.7899 0 1 0 2 0 3 0 4 1 8 3 14 4 12 5 14 5 16 6 7 6 10 7 12 8 9 11 12 11 16 12 13 14 15 -0.005227401 -457.179777273545 0.29524 -0.32868 -0.03344 0.32720 -0.21476 0.11243 0.99639 -0.15553 0.84086 0.84900 2.15799 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:1.2858,.654,.3628;1.5565,.9671,1.9087;2.0373,.1321,.0671;.7856,1.4603,-.8529;.2325,-.2823,.5926;-1.1559,.9397,-1.6179;-.9844,-3.0245,-.959;-.8088,-2.3404,-.2823;1.6904,1.1028,2.8913;1.2659,.3385,3.2877;-1.2779,-2.514,-1.7178;-1.6097,-.1278,-.6379;-.5774,-.9386,.7298;-.9074,-.7916,1.6204;.3865,1.953,-1.6486;.0643,2.7822,-1.2844;-1.9066,.3437,-1.4344; 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 273.9252029696 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 2.519e-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 -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:1.2858,.654,.3628;1.5565,.9671,1.9087;2.0373,.1321,.0671;.7856,1.4603,-.8529;.2325,-.2823,.5926;-1.1559,.9397,-1.6179;-.9844,-3.0245,-.959;-.8088,-2.3404,-.2823;1.6904,1.1028,2.8913;1.2659,.3385,3.2877;-1.2779,-2.514,-1.7178;-1.6097,-.1278,-.6379;-.5774,-.9386,.7298;-.9074,-.7916,1.6204;.3865,1.953,-1.6486;.0643,2.7822,-1.2844;-1.9066,.3437,-1.4344; 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 690.1619 GEPOL Surface-area 583.7761 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -457.21747713 273.92520297 -731.14268010 -1186.89681724 455.75413713 -0.12982905 -911.71826483 454.50078770 2.00597730 29.999987040035 29.999987040035 59.999974080071 -30.038439855317 -2.681613527906 -32.720053383223 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 -529.4059 -529.3837 -529.3457 -529.1434 -529.0004 -528.4482 -29.6261 -29.4046 -29.1149 -29.0566 -28.9180 -27.3330 -15.4143 -15.3073 -15.2765 -15.0006 -14.9114 -12.9089 -12.2471 -11.9202 -11.7581 -11.2455 -10.8010 -9.5429 -9.4229 -9.3756 -9.2883 -9.2013 -8.3911 -8.2862 3.5002 4.7663 4.8606 5.7775 6.1039 7.1863 8.6928 9.2404 9.4635 10.7019 11.4344 22.8333 23.5114 23.6044 23.8866 24.2739 25.1410 25.5860 26.0125 26.1406 26.6792 26.8093 27.0474 27.2338 27.6369 28.4172 28.7934 29.5400 30.5524 30.8353 31.7288 32.3184 33.0622 33.3995 34.4799 34.5867 35.0461 35.8598 37.4500 39.4314 46.7809 48.1547 48.5731 48.9327 49.0373 49.0745 49.3404 49.4255 49.5307 49.6528 49.7812 49.8652 50.2502 50.2647 50.4118 50.5898 50.6794 50.8485 51.1782 52.6434 53.4949 53.9637 54.6475 55.5269 56.5461 68.7591 69.4676 69.8888 70.0050 70.6398 71.8241 74.9388 75.8163 77.7590 78.2165 80.5765 686.4695 691.9036 692.8173 695.0486 695.7767 698.9334 -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 -0.975528 0.435190 0.414209 0.444931 0.457977 0.425620 -0.960309 0.446943 -0.985153 0.428149 0.435140 0.428805 -0.942410 0.445287 -0.949261 0.439959 -0.989548 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 8.9755 0.5648 0.5858 0.5551 0.5420 0.5744 8.9603 0.5531 8.9852 0.5719 0.5649 0.5712 8.9424 0.5547 8.9493 0.5600 8.9895 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 -0.9755 0.4352 0.4142 0.4449 0.4580 0.4256 -0.9603 0.4469 -0.9852 0.4281 0.4351 0.4288 -0.9424 0.4453 -0.9493 0.4400 -0.9895 1.6021 0.8489 0.8056 0.8348 0.8126 0.8508 1.5057 0.8303 1.4640 0.8014 0.8001 0.8443 1.6085 0.7857 1.5644 0.7895 1.4757 1.6021 0.8489 0.8056 0.8348 0.8126 0.8508 1.5057 0.8303 1.4640 0.8014 0.8001 0.8443 1.6085 0.7857 1.5644 0.7895 1.4757 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.2151 0.7984 0.2392 0.2857 0.6351 0.5913 0.5158 0.1469 0.7083 0.6914 0.7920 0.1393 0.8022 0.1235 0.7175 0.7791 0.7899 0 1 0 2 0 3 0 4 1 8 3 14 4 12 5 14 5 16 6 7 6 10 7 12 8 9 11 12 11 16 12 13 14 15 -0.005225516 -457.179831517602 0.31617 -0.33080 -0.01463 0.33451 -0.21562 0.11890 0.99964 -0.15554 0.84410 0.85256 2.16702 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:1.2874,.6543,.3629;1.564,.9604,1.9091;2.0383,.1323,.0659;.785,1.4636,-.852;.2336,-.2822,.5904;-1.1534,.9368,-1.6204;-.9755,-3.0252,-.9604;-.8201,-2.3387,-.2818;1.682,1.1076,2.8918;1.2646,.3402,3.2898;-1.2844,-2.5209,-1.7175;-1.61,-.1289,-.6395;-.5773,-.9365,.7286;-.9007,-.7959,1.6235;.3881,1.9554,-1.6486;.0637,2.7838,-1.2844;-1.9085,.3482,-1.4319; 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 273.8846748111 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 2.520e-02 Time for diagonalization 0.007 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.007 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:1.2874,.6543,.3629;1.564,.9604,1.9091;2.0383,.1323,.0659;.785,1.4636,-.852;.2336,-.2822,.5904;-1.1534,.9368,-1.6204;-.9755,-3.0252,-.9604;-.8201,-2.3387,-.2818;1.682,1.1076,2.8918;1.2646,.3402,3.2898;-1.2844,-2.5209,-1.7175;-1.61,-.1289,-.6395;-.5773,-.9365,.7286;-.9007,-.7959,1.6235;.3881,1.9554,-1.6486;.0637,2.7838,-1.2844;-1.9085,.3482,-1.4319; 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 1265 GEPOL Volume 690.3053 GEPOL Surface-area 583.8106 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -457.21746225 273.88467481 -731.10213706 -1186.82271465 455.72057759 -0.12995472 -911.71880338 454.50134114 2.00597605 29.999987810238 29.999987810238 59.999975620477 -30.038499722750 -2.681574030064 -32.720073752814 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 -529.4074 -529.3814 -529.3491 -529.1447 -529.0000 -528.4446 -29.6255 -29.4070 -29.1152 -29.0594 -28.9187 -27.3296 -15.4128 -15.3092 -15.2769 -15.0022 -14.9119 -12.9041 -12.2460 -11.9184 -11.7567 -11.2491 -10.8042 -9.5445 -9.4203 -9.3841 -9.2844 -9.1992 -8.3897 -8.2864 3.4982 4.7633 4.8564 5.7758 6.1039 7.1856 8.6873 9.2428 9.4760 10.7074 11.4361 22.8377 23.5137 23.6152 23.8939 24.2687 25.1309 25.5852 26.0155 26.1451 26.6911 26.8122 27.0631 27.2291 27.6365 28.4072 28.7815 29.5466 30.5373 30.8313 31.7263 32.3145 33.0396 33.3777 34.4640 34.5900 35.0689 35.8450 37.4651 39.4176 46.7753 48.1540 48.5633 48.9376 49.0346 49.0768 49.3390 49.4270 49.5335 49.6520 49.7726 49.8705 50.2512 50.2611 50.4117 50.5892 50.6848 50.8634 51.1766 52.6410 53.5032 53.9579 54.6455 55.5455 56.5782 68.7754 69.4565 69.8931 70.0290 70.6177 71.8342 74.9239 75.8311 77.7411 78.2135 80.5957 686.4656 691.9314 692.8216 695.0508 695.7593 698.9368 -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 -0.975589 0.435016 0.414101 0.444865 0.457896 0.425572 -0.960235 0.446932 -0.985155 0.428184 0.435276 0.429025 -0.942442 0.445216 -0.949157 0.439985 -0.989489 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 8.9756 0.5650 0.5859 0.5551 0.5421 0.5744 8.9602 0.5531 8.9852 0.5718 0.5647 0.5710 8.9424 0.5548 8.9492 0.5600 8.9895 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 -0.9756 0.4350 0.4141 0.4449 0.4579 0.4256 -0.9602 0.4469 -0.9852 0.4282 0.4353 0.4290 -0.9424 0.4452 -0.9492 0.4400 -0.9895 1.6020 0.8491 0.8056 0.8350 0.8128 0.8507 1.5058 0.8303 1.4638 0.8013 0.7999 0.8442 1.6082 0.7859 1.5644 0.7895 1.4757 1.6020 0.8491 0.8056 0.8350 0.8128 0.8507 1.5058 0.8303 1.4638 0.8013 0.7999 0.8442 1.6082 0.7859 1.5644 0.7895 1.4757 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.2154 0.7985 0.2388 0.2858 0.6350 0.5919 0.5158 0.1464 0.7087 0.6914 0.7922 0.1393 0.8022 0.1232 0.7175 0.7791 0.7899 0 1 0 2 0 3 0 4 1 8 3 14 4 12 5 14 5 16 6 7 6 10 7 12 8 9 11 12 11 16 12 13 14 15 -0.005222459 -457.179845816527 0.31168 -0.33322 -0.02154 0.30258 -0.21576 0.08682 0.99851 -0.15789 0.84062 0.84537 2.14875 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:1.2874,.6543,.3629;1.564,.9604,1.9091;2.0383,.1323,.0659;.785,1.4636,-.852;.2336,-.2822,.5904;-1.1534,.9368,-1.6204;-.9755,-3.0252,-.9604;-.8201,-2.3387,-.2818;1.682,1.1076,2.8918;1.2646,.3402,3.2898;-1.2844,-2.5209,-1.7175;-1.61,-.1289,-.6395;-.5773,-.9365,.7286;-.9007,-.7959,1.6235;.3881,1.9554,-1.6486;.0637,2.7838,-1.2844;-1.9085,.3482,-1.4319; 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 273.8846748111 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 2.520e-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 0.014 sec Total time needed 0.018 sec -1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 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:1.2874,.6543,.3629;1.564,.9604,1.9091;2.0383,.1323,.0659;.785,1.4636,-.852;.2336,-.2822,.5904;-1.1534,.9368,-1.6204;-.9755,-3.0252,-.9604;-.8201,-2.3387,-.2818;1.682,1.1076,2.8918;1.2646,.3402,3.2898;-1.2844,-2.5209,-1.7175;-1.61,-.1289,-.6395;-.5773,-.9365,.7286;-.9007,-.7959,1.6235;.3881,1.9554,-1.6486;.0637,2.7838,-1.2844;-1.9085,.3482,-1.4319; 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 1265 GEPOL Volume 690.3053 GEPOL Surface-area 583.8106 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -457.21745130 273.88467481 -731.10212611 -1186.82198491 455.71985879 -0.12995400 -911.71812653 454.50067523 2.00597750 29.999987809725 29.999987809725 59.999975619450 -30.038480089696 -2.681573423123 -32.720053512819 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 -529.4052 -529.3782 -529.3525 -529.1455 -529.0006 -528.4390 -29.6250 -29.4070 -29.1150 -29.0597 -28.9187 -27.3279 -15.4121 -15.3084 -15.2775 -15.0023 -14.9120 -12.9032 -12.2455 -11.9186 -11.7567 -11.2488 -10.8036 -9.5435 -9.4200 -9.3846 -9.2850 -9.1995 -8.3881 -8.2851 3.4984 4.7632 4.8566 5.7761 6.1040 7.1855 8.6876 9.2429 9.4761 10.7076 11.4368 22.8378 23.5137 23.6154 23.8940 24.2687 25.1310 25.5852 26.0153 26.1452 26.6914 26.8124 27.0638 27.2293 27.6364 28.4070 28.7814 29.5469 30.5375 30.8314 31.7264 32.3147 33.0403 33.3780 34.4646 34.5905 35.0691 35.8455 37.4663 39.4175 46.7755 48.1545 48.5633 48.9382 49.0341 49.0766 49.3389 49.4275 49.5334 49.6522 49.7725 49.8707 50.2519 50.2608 50.4115 50.5891 50.6859 50.8643 51.1776 52.6419 53.5040 53.9585 54.6457 55.5454 56.5785 68.7761 69.4565 69.8930 70.0288 70.6178 71.8352 74.9239 75.8315 77.7413 78.2132 80.5965 686.4670 691.9335 692.8209 695.0496 695.7602 698.9396 -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 -0.975502 0.435005 0.414066 0.444868 0.457878 0.425580 -0.960203 0.446912 -0.985168 0.428188 0.435262 0.429028 -0.942419 0.445197 -0.949202 0.440003 -0.989493 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 8.9755 0.5650 0.5859 0.5551 0.5421 0.5744 8.9602 0.5531 8.9852 0.5718 0.5647 0.5710 8.9424 0.5548 8.9492 0.5600 8.9895 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 -0.9755 0.4350 0.4141 0.4449 0.4579 0.4256 -0.9602 0.4469 -0.9852 0.4282 0.4353 0.4290 -0.9424 0.4452 -0.9492 0.4400 -0.9895 1.6021 0.8491 0.8057 0.8350 0.8128 0.8507 1.5058 0.8303 1.4638 0.8013 0.7999 0.8442 1.6082 0.7859 1.5643 0.7895 1.4757 1.6021 0.8491 0.8057 0.8350 0.8128 0.8507 1.5058 0.8303 1.4638 0.8013 0.7999 0.8442 1.6082 0.7859 1.5643 0.7895 1.4757 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2154 0.7985 0.2388 0.2859 0.6350 0.5919 0.5158 0.1464 0.7087 0.6914 0.7922 0.1393 0.8022 0.1232 0.7175 0.7792 0.7899 0 1 0 2 0 3 0 4 1 8 3 14 4 12 5 14 5 16 6 7 6 10 7 12 8 9 11 12 11 16 12 13 14 15 -0.005222459 -457.179834870627 0.31168 -0.33324 -0.02157 0.30258 -0.21558 0.08700 0.99851 -0.15790 0.84061 0.84537 2.14877