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:-.9263,-.3141,-1.3348;.7533,.2617,1.6621;-1.416,-.5776,-2.1175;-.3748,1.0979,-1.3694;.2559,-1.2162,-.9886;1.4085,1.3097,-.282;-2.2102,-.4155,.8282;-1.7397,-.394,-.0847;.1231,-.0878,2.3102;-.7113,-.1844,1.8095;-2.4069,-1.3439,.9851;1.8694,-.1361,-.1081;1.0738,-1.7283,-.6598;.8366,-1.9866,.2361;.0641,2.0173,-1.2835;-.4573,2.4673,-.6122;2.0327,.7634,.2382; 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 293.3993212360 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 2.755e-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:-.9263,-.3141,-1.3348;.7533,.2617,1.6621;-1.416,-.5776,-2.1175;-.3748,1.0979,-1.3694;.2559,-1.2162,-.9886;1.4085,1.3097,-.282;-2.2102,-.4155,.8282;-1.7397,-.394,-.0847;.1231,-.0878,2.3102;-.7113,-.1844,1.8095;-2.4069,-1.3439,.9851;1.8694,-.1361,-.1081;1.0738,-1.7283,-.6598;.8366,-1.9866,.2361;.0641,2.0173,-1.2835;-.4573,2.4673,-.6122;2.0327,.7634,.2382; 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 1251 GEPOL Volume 683.8667 GEPOL Surface-area 560.6877 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -457.22877387 293.39932124 -750.62809510 -1226.19475328 475.56665818 -0.12634278 -911.69322960 454.46445573 2.00608258 29.999984534233 29.999984534233 59.999969068465 -30.029860257938 -2.684299096479 -32.714159354417 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 -529.4357 -529.3378 -529.3326 -529.2672 -529.1522 -528.3974 -29.6877 -29.3092 -29.1817 -29.1471 -28.8729 -27.2905 -15.3467 -15.2401 -15.2001 -15.1455 -15.0611 -12.7634 -12.1543 -11.9789 -11.9394 -11.5098 -10.8193 -9.5209 -9.3794 -9.3530 -9.2933 -9.2345 -8.3792 -8.3132 3.4116 5.0091 5.3204 5.6731 6.6197 7.4216 9.1088 9.1950 9.8266 10.8895 11.0755 22.5427 23.1727 23.3537 24.2493 24.7645 24.8061 25.4537 25.9696 26.1890 26.7492 27.0891 27.4155 28.0377 28.2699 28.8876 28.9144 29.5139 30.9727 31.5871 32.2294 33.1609 33.3145 33.7603 34.3770 35.0653 35.6520 36.0852 39.3213 39.9955 47.8104 48.4039 48.7887 48.9242 49.0736 49.2524 49.3095 49.4438 49.5050 49.6232 49.8200 50.1420 50.2792 50.3611 50.4836 50.7217 50.8484 50.9524 51.3509 52.3217 53.2480 53.7807 55.2354 55.8682 56.1861 69.4148 69.8354 69.9559 70.1642 70.4326 71.9469 74.9498 75.2173 77.7548 78.8386 79.1804 687.1199 690.7963 694.7235 695.4133 696.1424 698.8080 -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 -0.974123 0.418429 0.413757 0.446899 0.444344 0.433707 -0.953638 0.447556 -0.988156 0.428910 0.437680 0.432007 -0.950570 0.432115 -0.949947 0.439119 -0.958088 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 8.9741 0.5816 0.5862 0.5531 0.5557 0.5663 8.9536 0.5524 8.9882 0.5711 0.5623 0.5680 8.9506 0.5679 8.9499 0.5609 8.9581 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 -0.9741 0.4184 0.4138 0.4469 0.4443 0.4337 -0.9536 0.4476 -0.9882 0.4289 0.4377 0.4320 -0.9506 0.4321 -0.9499 0.4391 -0.9581 1.6026 0.8543 0.8076 0.8315 0.8356 0.8436 1.5584 0.8293 1.4720 0.8501 0.7916 0.8420 1.5616 0.8033 1.5654 0.7904 1.5588 1.6026 0.8543 0.8076 0.8315 0.8356 0.8436 1.5584 0.8293 1.4720 0.8501 0.7916 0.8420 1.5616 0.8033 1.5654 0.7904 1.5588 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7969 0.2463 0.2436 0.2530 0.7277 0.1261 0.5809 0.5877 0.1566 0.6892 0.5704 0.1584 0.7910 0.6949 0.1466 0.6967 0.7868 0.7903 0 2 0 3 0 4 0 7 1 8 1 16 3 14 4 12 5 14 5 16 6 7 6 9 6 10 8 9 11 12 11 16 12 13 14 15 -0.006042964 -457.186924403974 -1.90761 0.21022 -1.69739 -0.95188 0.12313 -0.82875 -0.88226 0.16901 -0.71325 2.01908 5.13210 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:-.9287,-.313,-1.3344;.754,.255,1.6533;-1.4181,-.5769,-2.1172;-.3749,1.098,-1.3699;.2574,-1.2115,-.9874;1.4001,1.3102,-.2696;-2.2095,-.4179,.8288;-1.7404,-.3932,-.0836;.1226,-.0762,2.3104;-.7101,-.1921,1.8106;-2.4008,-1.3471,.9837;1.8653,-.1351,-.102;1.0721,-1.7287,-.6589;.8314,-1.9901,.2352;.0672,2.0152,-1.2859;-.4537,2.4698,-.6176;2.0409,.766,.2331; 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 293.3388588678 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 2.749e-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:-.9287,-.313,-1.3344;.754,.255,1.6533;-1.4181,-.5769,-2.1172;-.3749,1.098,-1.3699;.2574,-1.2115,-.9874;1.4001,1.3102,-.2696;-2.2095,-.4179,.8288;-1.7404,-.3932,-.0836;.1226,-.0762,2.3104;-.7101,-.1921,1.8106;-2.4008,-1.3471,.9837;1.8653,-.1351,-.102;1.0721,-1.7287,-.6589;.8314,-1.9901,.2352;.0672,2.0152,-1.2859;-.4537,2.4698,-.6176;2.0409,.766,.2331; 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 1249 GEPOL Volume 684.0535 GEPOL Surface-area 560.6625 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -457.22874541 293.33885887 -750.56760428 -1226.04508054 475.47747626 -0.12679134 -911.69662238 454.46787696 2.00607495 29.999988950840 29.999988950840 59.999977901681 -30.030186929426 -2.684276211089 -32.714463140515 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 -529.4427 -529.3381 -529.3355 -529.2640 -529.1634 -528.3943 -29.6911 -29.3162 -29.1868 -29.1509 -28.8787 -27.2882 -15.3480 -15.2435 -15.2063 -15.1475 -15.0641 -12.7643 -12.1507 -11.9885 -11.9410 -11.5121 -10.8221 -9.5106 -9.3828 -9.3539 -9.3075 -9.2458 -8.3783 -8.3106 3.4034 5.0020 5.3217 5.6770 6.6104 7.4406 9.1166 9.1981 9.8296 10.8926 11.0907 22.5327 23.1616 23.3556 24.2775 24.7671 24.8096 25.4702 25.9689 26.1984 26.7489 27.1057 27.3982 28.0305 28.2441 28.8849 28.9216 29.5015 30.9979 31.5831 32.2204 33.1494 33.3237 33.7433 34.3788 35.0499 35.6484 36.0673 39.4548 40.0866 47.8023 48.4089 48.7880 48.9288 49.0609 49.2477 49.3196 49.4437 49.4875 49.6205 49.8343 50.1481 50.2602 50.3586 50.4772 50.6992 50.8528 50.9575 51.4063 52.3193 53.2534 53.7857 55.2453 55.8874 56.1842 69.4554 69.7543 69.9795 70.1960 70.4536 71.9474 74.9537 75.2226 77.7922 78.8569 79.2331 687.1150 690.8301 694.7466 695.4160 696.1738 698.8176 -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 -0.974340 0.417832 0.413679 0.447024 0.444317 0.433634 -0.953390 0.447528 -0.987759 0.429010 0.437689 0.431919 -0.950492 0.432472 -0.949769 0.439245 -0.958600 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 8.9743 0.5822 0.5863 0.5530 0.5557 0.5664 8.9534 0.5525 8.9878 0.5710 0.5623 0.5681 8.9505 0.5675 8.9498 0.5608 8.9586 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 -0.9743 0.4178 0.4137 0.4470 0.4443 0.4336 -0.9534 0.4475 -0.9878 0.4290 0.4377 0.4319 -0.9505 0.4325 -0.9498 0.4392 -0.9586 1.6023 0.8548 0.8077 0.8314 0.8357 0.8438 1.5588 0.8295 1.4719 0.8500 0.7916 0.8422 1.5618 0.8028 1.5658 0.7903 1.5575 1.6023 0.8548 0.8077 0.8314 0.8357 0.8438 1.5588 0.8295 1.4719 0.8500 0.7916 0.8422 1.5618 0.8028 1.5658 0.7903 1.5575 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7969 0.2462 0.2436 0.2529 0.7282 0.1257 0.5810 0.5877 0.1571 0.6888 0.5708 0.1586 0.7910 0.6947 0.1467 0.6967 0.7869 0.7902 0 2 0 3 0 4 0 7 1 8 1 16 3 14 4 12 5 14 5 16 6 7 6 9 6 10 8 9 11 12 11 16 12 13 14 15 -0.006045596 -457.186946840685 -1.92544 0.20893 -1.71652 -0.97710 0.12204 -0.85506 -0.86959 0.16877 -0.70082 2.04174 5.18968 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:-.9313,-.3105,-1.3346;.7544,.2568,1.6575;-1.4198,-.575,-2.1178;-.3732,1.0989,-1.3705;.253,-1.2112,-.9834;1.407,1.3104,-.278;-2.2097,-.4228,.8297;-1.7415,-.3945,-.0825;.1207,-.0781,2.3099;-.7111,-.1867,1.8076;-2.3949,-1.3533,.9827;1.8698,-.134,-.1037;1.07,-1.7259,-.6572;.8291,-1.994,.235;.0696,2.0152,-1.2848;-.4534,2.4713,-.6193;2.0362,.7658,.2379; 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 293.4270741868 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 2.747e-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 0.010 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:-.9313,-.3105,-1.3346;.7544,.2568,1.6575;-1.4198,-.575,-2.1178;-.3732,1.0989,-1.3705;.253,-1.2112,-.9834;1.407,1.3104,-.278;-2.2097,-.4228,.8297;-1.7415,-.3945,-.0825;.1207,-.0781,2.3099;-.7111,-.1867,1.8076;-2.3949,-1.3533,.9827;1.8698,-.134,-.1037;1.07,-1.7259,-.6572;.8291,-1.994,.235;.0696,2.0152,-1.2848;-.4534,2.4713,-.6193;2.0362,.7658,.2379; 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 1252 GEPOL Volume 683.8779 GEPOL Surface-area 560.6059 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -457.22879263 293.42707419 -750.65586681 -1226.24237637 475.58650956 -0.12660031 -911.70304804 454.47425541 2.00606093 29.999985065495 29.999985065495 59.999970130991 -30.031057005179 -2.684385033655 -32.715442038834 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 -529.4355 -529.3395 -529.3342 -529.2707 -529.1522 -528.3889 -29.6936 -29.3215 -29.1885 -29.1513 -28.8804 -27.2846 -15.3532 -15.2469 -15.2098 -15.1466 -15.0640 -12.7645 -12.1579 -11.9815 -11.9402 -11.5132 -10.8224 -9.5185 -9.3828 -9.3546 -9.2983 -9.2395 -8.3761 -8.3090 3.4108 5.0025 5.3310 5.6803 6.6143 7.4378 9.1202 9.2031 9.8405 10.8937 11.0972 22.5420 23.1592 23.3501 24.2655 24.7708 24.8135 25.4521 25.9772 26.1953 26.7477 27.1014 27.4095 28.0371 28.2524 28.8969 28.9238 29.5169 30.9967 31.6020 32.2226 33.1554 33.3238 33.7508 34.3813 35.0502 35.6471 36.0803 39.3537 40.0523 47.8067 48.4040 48.7896 48.9257 49.0579 49.2460 49.3067 49.4423 49.4971 49.6208 49.8185 50.1431 50.2726 50.3565 50.4852 50.7032 50.8578 50.9628 51.3974 52.3238 53.2585 53.7832 55.2557 55.8749 56.1943 69.4361 69.8383 69.9943 70.1926 70.4529 71.9415 74.9837 75.2656 77.7911 78.8377 79.2542 687.1209 690.8252 694.7442 695.4373 696.1715 698.8164 -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 -0.974416 0.418048 0.413544 0.447007 0.444207 0.433847 -0.953388 0.447583 -0.988343 0.428980 0.437775 0.432155 -0.950539 0.432443 -0.949792 0.439300 -0.958410 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 8.9744 0.5820 0.5865 0.5530 0.5558 0.5662 8.9534 0.5524 8.9883 0.5710 0.5622 0.5678 8.9505 0.5676 8.9498 0.5607 8.9584 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 -0.9744 0.4180 0.4135 0.4470 0.4442 0.4338 -0.9534 0.4476 -0.9883 0.4290 0.4378 0.4322 -0.9505 0.4324 -0.9498 0.4393 -0.9584 1.6020 0.8548 0.8078 0.8315 0.8358 0.8436 1.5589 0.8296 1.4714 0.8501 0.7915 0.8418 1.5616 0.8028 1.5657 0.7902 1.5583 1.6020 0.8548 0.8078 0.8315 0.8358 0.8436 1.5589 0.8296 1.4714 0.8501 0.7915 0.8418 1.5616 0.8028 1.5657 0.7902 1.5583 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.7970 0.2464 0.2434 0.2529 0.7278 0.1262 0.5810 0.5880 0.1572 0.6886 0.5709 0.1586 0.7909 0.6947 0.1461 0.6970 0.7870 0.7902 0 2 0 3 0 4 0 7 1 8 1 16 3 14 4 12 5 14 5 16 6 7 6 9 6 10 8 9 11 12 11 16 12 13 14 15 -0.006044995 -457.186956227591 -1.90367 0.21076 -1.69291 -0.97304 0.12315 -0.84988 -0.88836 0.16921 -0.71915 2.02619 5.15015 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:-.9313,-.3105,-1.3346;.7544,.2568,1.6575;-1.4198,-.575,-2.1178;-.3732,1.0989,-1.3705;.253,-1.2112,-.9834;1.407,1.3104,-.278;-2.2097,-.4228,.8297;-1.7415,-.3945,-.0825;.1207,-.0781,2.3099;-.7111,-.1867,1.8076;-2.3949,-1.3533,.9827;1.8698,-.134,-.1037;1.07,-1.7259,-.6572;.8291,-1.994,.235;.0696,2.0152,-1.2848;-.4534,2.4713,-.6193;2.0362,.7658,.2379; 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 293.4270741868 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 2.747e-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:-.9313,-.3105,-1.3346;.7544,.2568,1.6575;-1.4198,-.575,-2.1178;-.3732,1.0989,-1.3705;.253,-1.2112,-.9834;1.407,1.3104,-.278;-2.2097,-.4228,.8297;-1.7415,-.3945,-.0825;.1207,-.0781,2.3099;-.7111,-.1867,1.8076;-2.3949,-1.3533,.9827;1.8698,-.134,-.1037;1.07,-1.7259,-.6572;.8291,-1.994,.235;.0696,2.0152,-1.2848;-.4534,2.4713,-.6193;2.0362,.7658,.2379; 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 1252 GEPOL Volume 683.8779 GEPOL Surface-area 560.6059 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -457.22876198 293.42707419 -750.65583616 -1226.24042895 475.58459279 -0.12659938 -911.70092444 454.47216246 2.00606550 29.999985066454 29.999985066454 59.999970132909 -30.030998968078 -2.684382486242 -32.715381454319 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 -529.4310 -529.3353 -529.3330 -529.2652 -529.1508 -528.3904 -29.6923 -29.3198 -29.1872 -29.1502 -28.8789 -27.2846 -15.3523 -15.2456 -15.2087 -15.1458 -15.0632 -12.7640 -12.1567 -11.9805 -11.9392 -11.5121 -10.8215 -9.5169 -9.3817 -9.3532 -9.2976 -9.2386 -8.3761 -8.3087 3.4110 5.0031 5.3313 5.6805 6.6148 7.4390 9.1208 9.2041 9.8413 10.8942 11.0981 22.5425 23.1596 23.3507 24.2662 24.7715 24.8142 25.4528 25.9777 26.1960 26.7483 27.1018 27.4104 28.0377 28.2534 28.8974 28.9245 29.5177 30.9980 31.6031 32.2236 33.1561 33.3246 33.7516 34.3819 35.0506 35.6474 36.0810 39.3548 40.0534 47.8076 48.4050 48.7906 48.9264 49.0590 49.2470 49.3079 49.4430 49.4981 49.6217 49.8196 50.1440 50.2733 50.3575 50.4859 50.7041 50.8580 50.9630 51.3982 52.3241 53.2591 53.7838 55.2565 55.8757 56.1952 69.4368 69.8390 69.9950 70.1935 70.4542 71.9415 74.9846 75.2663 77.7918 78.8385 79.2554 687.1227 690.8280 694.7465 695.4398 696.1751 698.8171 -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 -0.974468 0.418048 0.413545 0.446992 0.444191 0.433826 -0.953307 0.447577 -0.988350 0.428958 0.437735 0.432142 -0.950526 0.432430 -0.949739 0.439277 -0.958332 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 8.9745 0.5820 0.5865 0.5530 0.5558 0.5662 8.9533 0.5524 8.9883 0.5710 0.5623 0.5679 8.9505 0.5676 8.9497 0.5607 8.9583 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 -0.9745 0.4180 0.4135 0.4470 0.4442 0.4338 -0.9533 0.4476 -0.9883 0.4290 0.4377 0.4321 -0.9505 0.4324 -0.9497 0.4393 -0.9583 1.6019 0.8548 0.8078 0.8315 0.8358 0.8436 1.5590 0.8296 1.4714 0.8501 0.7916 0.8418 1.5616 0.8028 1.5658 0.7903 1.5584 1.6019 0.8548 0.8078 0.8315 0.8358 0.8436 1.5590 0.8296 1.4714 0.8501 0.7916 0.8418 1.5616 0.8028 1.5658 0.7903 1.5584 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7970 0.2463 0.2434 0.2528 0.7278 0.1262 0.5810 0.5880 0.1572 0.6886 0.5710 0.1587 0.7910 0.6947 0.1461 0.6971 0.7870 0.7902 0 2 0 3 0 4 0 7 1 8 1 16 3 14 4 12 5 14 5 16 6 7 6 9 6 10 8 9 11 12 11 16 12 13 14 15 -0.006044995 -457.186925578401 -1.90367 0.21083 -1.69283 -0.97304 0.12333 -0.84971 -0.88836 0.16927 -0.71909 2.02602 5.14975