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:.0948,.8594,-1.1231;.7812,1.2394,.1674;.5278,1.3737,-1.8141;-1.4406,1.2497,-1.2177;.5939,-.5775,-1.2965;1.4818,-1.5115,.4311;-1.3285,-1.0518,1.3309;-1.3673,-.4332,.5931;1.2604,1.4176,1.0601;.5428,1.5672,1.6848;-.3795,-1.2252,1.4471;1.5832,-.3208,1.3767;.9626,-1.5314,-1.33;.1831,-2.0892,-1.2413;-2.4066,1.5276,-1.2798;-2.8313,1.0736,-.5504;1.5986,-1.2999,1.3772; 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 286.5621077180 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 2.889e-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 0.015 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:.0948,.8594,-1.1231;.7812,1.2394,.1674;.5278,1.3737,-1.8141;-1.4406,1.2497,-1.2177;.5939,-.5775,-1.2965;1.4818,-1.5115,.4311;-1.3285,-1.0518,1.3309;-1.3673,-.4332,.5931;1.2604,1.4176,1.0601;.5428,1.5672,1.6848;-.3795,-1.2252,1.4471;1.5832,-.3208,1.3767;.9626,-1.5314,-1.33;.1831,-2.0892,-1.2413;-2.4066,1.5276,-1.2798;-2.8313,1.0736,-.5504;1.5986,-1.2999,1.3772; 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 1255 GEPOL Volume 694.6733 GEPOL Surface-area 583.3209 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -457.22085704 286.56210772 -743.78296475 -1211.94452453 468.16155978 -0.12655854 -911.67405189 454.45319485 2.00609009 30.000033885786 30.000033885786 60.000067771572 -30.028111663461 -2.680354591303 -32.708466254764 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 -529.6341 -529.3930 -529.3433 -529.3177 -528.9704 -528.3606 -29.7601 -29.4787 -29.1459 -29.0709 -28.9197 -27.1977 -15.4385 -15.2452 -15.1802 -15.0750 -14.8551 -12.8117 -12.1673 -11.9058 -11.8468 -11.6460 -10.8482 -9.6853 -9.5214 -9.3490 -9.2685 -9.2070 -8.2561 -8.2356 3.0226 4.8350 5.1194 5.6452 6.6428 7.2274 8.4600 9.2699 9.4618 10.7225 10.9176 22.7746 23.2027 23.2378 24.3772 24.8988 25.0216 25.6897 26.1386 26.2796 26.7364 26.9013 26.9966 27.0969 28.0912 28.5384 28.6907 29.2917 29.7625 31.9890 32.0100 32.3693 33.3259 33.4728 34.5232 34.8509 35.2393 36.3763 39.3532 40.0507 46.5829 48.3697 48.5534 48.9791 49.0079 49.2422 49.2634 49.4212 49.4710 49.5571 49.7612 49.9630 49.9932 50.2150 50.4540 50.5110 50.7966 50.9449 51.2165 52.2421 52.4720 53.8132 55.4088 55.6818 55.9509 67.2443 69.5114 70.0064 70.4635 70.4858 71.6567 73.7854 75.3142 77.7429 78.2465 78.7961 686.3335 690.8482 693.1375 694.8728 696.1284 699.2510 -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 -0.974177 0.443141 0.411010 0.435545 0.442538 0.432544 -0.943648 0.439020 -0.951426 0.437245 0.427537 0.434822 -0.950774 0.437575 -0.990422 0.432421 -0.962950 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 8.9742 0.5569 0.5890 0.5645 0.5575 0.5675 8.9436 0.5610 8.9514 0.5628 0.5725 0.5652 8.9508 0.5624 8.9904 0.5676 8.9630 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 -0.9742 0.4431 0.4110 0.4355 0.4425 0.4325 -0.9436 0.4390 -0.9514 0.4372 0.4275 0.4348 -0.9508 0.4376 -0.9904 0.4324 -0.9630 1.6059 0.8347 0.8070 0.8477 0.8367 0.8432 1.5235 0.8077 1.5630 0.7931 0.8482 0.8425 1.5626 0.7935 1.4593 0.7981 1.5557 1.6059 0.8347 0.8070 0.8477 0.8367 0.8432 1.5235 0.8077 1.5630 0.7931 0.8482 0.8425 1.5626 0.7935 1.4593 0.7981 1.5557 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2572 0.7982 0.2230 0.2497 0.5728 0.6258 0.5824 0.1502 0.6941 0.7742 0.7176 0.7898 0.1585 0.1291 0.6854 0.7891 0.7978 0 1 0 2 0 3 0 4 1 8 3 14 4 12 5 12 5 16 6 7 6 10 8 9 8 11 10 16 11 16 12 13 14 15 -0.005898998 -457.182629584065 -0.55213 0.06488 -0.48725 0.41176 -0.35139 0.06037 -0.40711 0.40761 0.00049 0.49098 1.24796 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:.1066,.8618,-1.127;.7953,1.2388,.1643;.533,1.3774,-1.818;-1.4322,1.253,-1.22;.6116,-.5737,-1.2997;1.4738,-1.509,.4248;-1.3261,-1.0642,1.3432;-1.3874,-.4419,.6129;1.2545,1.4245,1.0651;.5263,1.5632,1.6783;-.3713,-1.2079,1.4447;1.5765,-.3202,1.3736;.9573,-1.5355,-1.3393;.1683,-2.0769,-1.2399;-2.4019,1.5118,-1.282;-2.8168,1.0674,-.5392;1.589,-1.3008,1.3734; 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 286.4796639791 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 2.886e-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 0.011 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:.1066,.8618,-1.127;.7953,1.2388,.1643;.533,1.3774,-1.818;-1.4322,1.253,-1.22;.6116,-.5737,-1.2997;1.4738,-1.509,.4248;-1.3261,-1.0642,1.3432;-1.3874,-.4419,.6129;1.2545,1.4245,1.0651;.5263,1.5632,1.6783;-.3713,-1.2079,1.4447;1.5765,-.3202,1.3736;.9573,-1.5355,-1.3393;.1683,-2.0769,-1.2399;-2.4019,1.5118,-1.282;-2.8168,1.0674,-.5392;1.589,-1.3008,1.3734; 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 1254 GEPOL Volume 694.5996 GEPOL Surface-area 583.8092 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -457.22107354 286.47966398 -743.70073752 -1211.74088425 468.04014673 -0.12663667 -911.68002860 454.45895506 2.00607782 30.000039763524 30.000039763524 60.000079527049 -30.028838344425 -2.680357067991 -32.709195412416 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 -529.6255 -529.4297 -529.3393 -529.3085 -528.9815 -528.3475 -29.7774 -29.4898 -29.1512 -29.0768 -28.9250 -27.2031 -15.4330 -15.2574 -15.1729 -15.0891 -14.8685 -12.8138 -12.1739 -11.9045 -11.8713 -11.6515 -10.8449 -9.6860 -9.5340 -9.3548 -9.2787 -9.2124 -8.2574 -8.2260 3.0111 4.8205 5.1248 5.6553 6.6745 7.2435 8.5415 9.2311 9.4523 10.7206 10.9319 22.7894 23.1864 23.2436 24.3642 24.9137 24.9847 25.6981 26.1488 26.2789 26.7199 26.9048 27.0093 27.1009 28.1331 28.5054 28.6524 29.3147 29.7874 31.9755 32.0676 32.3379 33.3623 33.5703 34.6086 34.8312 35.3104 36.3107 39.3632 39.9557 46.5687 48.3712 48.5323 48.9539 49.0005 49.2389 49.2573 49.4172 49.4640 49.5592 49.7496 49.9598 49.9916 50.2041 50.4475 50.5120 50.7931 50.9260 51.2224 52.2481 52.4614 53.8271 55.3896 55.6950 55.9920 67.4729 69.4721 69.9521 70.3852 70.4321 71.7767 73.8897 75.1466 77.7261 78.4135 78.8273 686.3284 690.9158 693.1881 694.9052 696.1335 699.1933 -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 -0.975187 0.443065 0.410988 0.434925 0.442419 0.432650 -0.944163 0.438646 -0.951413 0.437285 0.427346 0.435038 -0.950786 0.437542 -0.989833 0.432903 -0.961425 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 8.9752 0.5569 0.5890 0.5651 0.5576 0.5673 8.9442 0.5614 8.9514 0.5627 0.5727 0.5650 8.9508 0.5625 8.9898 0.5671 8.9614 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 -0.9752 0.4431 0.4110 0.4349 0.4424 0.4327 -0.9442 0.4386 -0.9514 0.4373 0.4273 0.4350 -0.9508 0.4375 -0.9898 0.4329 -0.9614 1.6052 0.8352 0.8069 0.8488 0.8372 0.8429 1.5229 0.8074 1.5629 0.7932 0.8492 0.8419 1.5625 0.7938 1.4600 0.7979 1.5586 1.6052 0.8352 0.8069 0.8488 0.8372 0.8429 1.5229 0.8074 1.5629 0.7932 0.8492 0.8419 1.5625 0.7938 1.4600 0.7979 1.5586 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.2573 0.7983 0.2232 0.2502 0.5731 0.6267 0.5823 0.1504 0.6935 0.7756 0.7155 0.7897 0.1582 0.1323 0.6851 0.7890 0.7973 0 1 0 2 0 3 0 4 1 8 3 14 4 12 5 12 5 16 6 7 6 10 8 9 8 11 10 16 11 16 12 13 14 15 -0.005897751 -457.182891244932 -0.54762 0.06248 -0.48514 0.46872 -0.35484 0.11388 -0.40285 0.41205 0.00920 0.49841 1.26687 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:.1363,.874,-1.1444;.7917,1.2463,.1662;.5609,1.3908,-1.8324;-1.4147,1.2493,-1.2304;.6155,-.571,-1.3061;1.4609,-1.5025,.4128;-1.3247,-1.0779,1.3797;-1.4245,-.465,.6474;1.2436,1.4354,1.0676;.5124,1.5607,1.6784;-.362,-1.1999,1.4395;1.5678,-.3149,1.3635;.9481,-1.5358,-1.3527;.154,-2.0663,-1.2407;-2.3888,1.4852,-1.2819;-2.7842,1.0565,-.5169;1.5638,-1.2971,1.3653; 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 286.3369840233 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 2.869e-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 0.014 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:.1363,.874,-1.1444;.7917,1.2463,.1662;.5609,1.3908,-1.8324;-1.4147,1.2493,-1.2304;.6155,-.571,-1.3061;1.4609,-1.5025,.4128;-1.3247,-1.0779,1.3797;-1.4245,-.465,.6474;1.2436,1.4354,1.0676;.5124,1.5607,1.6784;-.362,-1.1999,1.4395;1.5678,-.3149,1.3635;.9481,-1.5358,-1.3527;.154,-2.0663,-1.2407;-2.3888,1.4852,-1.2819;-2.7842,1.0565,-.5169;1.5638,-1.2971,1.3653; 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 1257 GEPOL Volume 693.8934 GEPOL Surface-area 583.7555 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -457.22120067 286.33698402 -743.55818469 -1211.44024257 467.88205788 -0.12719381 -911.69001516 454.46881449 2.00605627 30.000056853776 30.000056853776 60.000113707552 -30.029961570667 -2.680413281626 -32.710374852294 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 -529.6010 -529.4600 -529.3465 -529.3218 -529.0060 -528.3210 -29.7861 -29.4888 -29.1700 -29.0852 -28.9355 -27.1947 -15.4020 -15.2596 -15.1675 -15.1116 -14.8983 -12.8127 -12.1787 -11.9096 -11.8990 -11.6493 -10.8397 -9.6694 -9.5523 -9.3660 -9.2881 -9.2236 -8.2515 -8.2136 2.9848 4.7919 5.1281 5.6569 6.7166 7.2991 8.6598 9.1853 9.4612 10.7156 10.9693 22.7734 23.1583 23.2564 24.3597 24.9341 24.9977 25.7029 26.1918 26.2403 26.6945 26.9174 27.0123 27.1175 28.1956 28.4780 28.5988 29.2807 29.8462 31.9310 32.0878 32.3959 33.4165 33.5846 34.6142 34.8054 35.4054 36.1297 39.2552 39.7326 46.5484 48.3800 48.5085 48.9204 49.0055 49.2495 49.2659 49.4085 49.4540 49.5609 49.7332 49.9333 49.9998 50.1865 50.4162 50.5270 50.8118 50.9035 51.2205 52.2092 52.4803 53.9216 55.3596 55.7115 55.9864 67.8030 69.4586 69.9044 70.3189 70.4798 71.8505 73.9529 74.9563 77.6848 78.4892 78.8956 686.3189 690.9496 693.2820 694.9483 696.1556 699.1694 -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 -0.976669 0.443207 0.410577 0.433992 0.442443 0.433103 -0.946218 0.438158 -0.951886 0.437517 0.427584 0.435396 -0.951033 0.437689 -0.988918 0.433609 -0.958550 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 8.9767 0.5568 0.5894 0.5660 0.5576 0.5669 8.9462 0.5618 8.9519 0.5625 0.5724 0.5646 8.9510 0.5623 8.9889 0.5664 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 -0.9767 0.4432 0.4106 0.4340 0.4424 0.4331 -0.9462 0.4382 -0.9519 0.4375 0.4276 0.4354 -0.9510 0.4377 -0.9889 0.4336 -0.9586 1.6024 0.8355 0.8073 0.8504 0.8376 0.8421 1.5202 0.8064 1.5621 0.7931 0.8502 0.8411 1.5622 0.7936 1.4610 0.7976 1.5646 1.6024 0.8355 0.8073 0.8504 0.8376 0.8421 1.5202 0.8064 1.5621 0.7931 0.8502 0.8411 1.5622 0.7936 1.4610 0.7976 1.5646 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.2571 0.7988 0.2234 0.2509 0.5735 0.6283 0.5819 0.1509 0.6924 0.7779 0.7104 0.7895 0.1577 0.1386 0.6848 0.7890 0.7964 0 1 0 2 0 3 0 4 1 8 3 14 4 12 5 12 5 16 6 7 6 10 8 9 8 11 10 16 11 16 12 13 14 15 -0.005887012 -457.183102554497 -0.54544 0.06233 -0.48311 0.50177 -0.36214 0.13962 -0.40359 0.42218 0.01859 0.50323 1.27910 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:.1877,.8953,-1.1701;.8158,1.2697,.1545;.6073,1.4156,-1.8569;-1.3835,1.2325,-1.239;.6335,-.5588,-1.3348;1.435,-1.4895,.3935;-1.3223,-1.1104,1.4439;-1.4857,-.5129,.7064;1.227,1.452,1.0763;.4714,1.553,1.6634;-.3475,-1.1942,1.4473;1.541,-.3055,1.3502;.9295,-1.5365,-1.3685;.1165,-2.0361,-1.241;-2.3629,1.4374,-1.2808;-2.7301,1.0446,-.4793;1.5232,-1.2883,1.3497; 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 286.0685504477 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 2.890e-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:.1877,.8953,-1.1701;.8158,1.2697,.1545;.6073,1.4156,-1.8569;-1.3835,1.2325,-1.239;.6335,-.5588,-1.3348;1.435,-1.4895,.3935;-1.3223,-1.1104,1.4439;-1.4857,-.5129,.7064;1.227,1.452,1.0763;.4714,1.553,1.6634;-.3475,-1.1942,1.4473;1.541,-.3055,1.3502;.9295,-1.5365,-1.3685;.1165,-2.0361,-1.241;-2.3629,1.4374,-1.2808;-2.7301,1.0446,-.4793;1.5232,-1.2883,1.3497; 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 1258 GEPOL Volume 693.1726 GEPOL Surface-area 582.0582 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -457.22139868 286.06855045 -743.28994912 -1210.90174274 467.61179361 -0.12800246 -911.66686235 454.44546367 2.00610840 30.000078345362 30.000078345362 60.000156690725 -30.027000254709 -2.680292638219 -32.707292892928 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 -529.5903 -529.5024 -529.3507 -529.3195 -529.0353 -528.2916 -29.7790 -29.4399 -29.1630 -29.0862 -28.9396 -27.1755 -15.3340 -15.2327 -15.1843 -15.1224 -14.9205 -12.8015 -12.1862 -11.9148 -11.9061 -11.6424 -10.8220 -9.6319 -9.5675 -9.3660 -9.2964 -9.2370 -8.2460 -8.1978 2.9276 4.7553 5.1182 5.6267 6.7538 7.3810 8.8363 9.1630 9.4442 10.6849 10.9593 22.7408 23.1049 23.2900 24.3253 24.8936 24.9751 25.6555 26.1649 26.2480 26.6529 26.9407 27.0447 27.1014 28.2757 28.4478 28.5440 29.1618 29.9474 31.8969 31.9188 32.7659 33.4587 33.6338 34.7090 34.7474 35.5224 35.7862 39.1713 39.4213 46.5177 48.4244 48.4965 48.9176 48.9923 49.2387 49.3088 49.3982 49.4379 49.5521 49.7204 49.9223 50.0574 50.1681 50.3990 50.5364 50.8258 50.8943 51.2048 52.1626 52.4875 53.9699 55.3079 55.6458 55.9538 68.1693 69.3653 69.8955 70.2091 70.2964 71.9183 73.9418 74.8491 77.5131 78.4236 78.9171 686.2941 690.9769 693.4234 694.8975 696.2466 699.0438 -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 -0.977486 0.442740 0.409973 0.432659 0.442232 0.434090 -0.950465 0.437429 -0.951457 0.437337 0.428648 0.436085 -0.950620 0.437657 -0.987286 0.434191 -0.955727 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 8.9775 0.5573 0.5900 0.5673 0.5578 0.5659 8.9505 0.5626 8.9515 0.5627 0.5714 0.5639 8.9506 0.5623 8.9873 0.5658 8.9557 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 -0.9775 0.4427 0.4100 0.4327 0.4422 0.4341 -0.9505 0.4374 -0.9515 0.4373 0.4286 0.4361 -0.9506 0.4377 -0.9873 0.4342 -0.9557 1.6016 0.8363 0.8080 0.8522 0.8379 0.8413 1.5145 0.8052 1.5625 0.7936 0.8505 0.8402 1.5630 0.7936 1.4629 0.7975 1.5717 1.6016 0.8363 0.8080 0.8522 0.8379 0.8413 1.5145 0.8052 1.5625 0.7936 0.8505 0.8402 1.5630 0.7936 1.4629 0.7975 1.5717 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.2580 0.7996 0.2231 0.2526 0.5736 0.6306 0.5810 0.1527 0.6897 0.7808 0.7010 0.7893 0.1583 0.1482 0.6832 0.7889 0.7956 0 1 0 2 0 3 0 4 1 8 3 14 4 12 5 12 5 16 6 7 6 10 8 9 8 11 10 16 11 16 12 13 14 15 -0.005865793 -457.183263869338 -0.55471 0.06141 -0.49330 0.58318 -0.36947 0.21371 -0.44409 0.43072 -0.01336 0.53777 1.36690 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:.1971,.8997,-1.1763;.817,1.2773,.1496;.6182,1.4214,-1.8632;-1.3751,1.2272,-1.2373;.633,-.5545,-1.3443;1.4224,-1.486,.3902;-1.3228,-1.1197,1.4497;-1.4708,-.5193,.7171;1.2241,1.4547,1.0743;.4652,1.5535,1.6573;-.3538,-1.2094,1.4729;1.5297,-.3012,1.3471;.9237,-1.5344,-1.3688;.1071,-2.0279,-1.2435;-2.3531,1.437,-1.2717;-2.7212,1.0325,-.4829;1.5153,-1.283,1.3446; 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 286.3072775243 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 2.889e-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 0.013 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:.1971,.8997,-1.1763;.817,1.2773,.1496;.6182,1.4214,-1.8632;-1.3751,1.2272,-1.2373;.633,-.5545,-1.3443;1.4224,-1.486,.3902;-1.3228,-1.1197,1.4497;-1.4708,-.5193,.7171;1.2241,1.4547,1.0743;.4652,1.5535,1.6573;-.3538,-1.2094,1.4729;1.5297,-.3012,1.3471;.9237,-1.5344,-1.3688;.1071,-2.0279,-1.2435;-2.3531,1.437,-1.2717;-2.7212,1.0325,-.4829;1.5153,-1.283,1.3446; 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 1258 GEPOL Volume 692.5035 GEPOL Surface-area 581.2790 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -457.22152275 286.30727752 -743.52880027 -1211.36454715 467.83574688 -0.12786394 -911.69051762 454.46899487 2.00605658 30.000078868923 30.000078868923 60.000157737846 -30.030906608743 -2.680709636125 -32.711616244868 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 -529.5362 -529.4791 -529.3438 -529.3167 -529.0020 -528.2997 -29.7954 -29.4650 -29.1631 -29.0941 -28.9535 -27.1725 -15.3821 -15.2424 -15.1981 -15.1240 -14.9540 -12.8009 -12.1743 -11.9164 -11.9098 -11.6352 -10.8128 -9.6317 -9.5522 -9.3619 -9.2934 -9.2359 -8.2479 -8.2005 2.9437 4.8023 5.1247 5.6173 6.7766 7.4431 8.8653 9.2104 9.4818 10.7110 10.9656 22.7316 23.1081 23.2781 24.3352 24.8605 25.0379 25.6748 26.1675 26.2602 26.6989 26.9454 27.0581 27.0916 28.2666 28.4482 28.5492 29.1156 29.9784 31.9325 31.9515 32.8204 33.4582 33.6153 34.7279 34.7859 35.5276 35.7353 39.2469 39.5000 46.5427 48.4216 48.5159 48.9230 48.9865 49.2404 49.2830 49.3987 49.4403 49.5424 49.7045 49.9383 50.0561 50.1718 50.3955 50.5326 50.8266 50.9184 51.2123 52.1479 52.5082 53.9695 55.3355 55.6346 55.9408 68.2156 69.4372 70.0375 70.2942 70.3369 71.8884 74.2032 75.0021 77.5916 78.3927 78.9656 686.3229 691.0537 693.4470 694.9042 696.2986 699.0716 -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 -0.977230 0.442913 0.409916 0.432712 0.442447 0.433936 -0.950090 0.437407 -0.951347 0.437316 0.429254 0.435858 -0.950534 0.437551 -0.987619 0.434412 -0.956902 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 8.9772 0.5571 0.5901 0.5673 0.5576 0.5661 8.9501 0.5626 8.9513 0.5627 0.5707 0.5641 8.9505 0.5624 8.9876 0.5656 8.9569 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 -0.9772 0.4429 0.4099 0.4327 0.4424 0.4339 -0.9501 0.4374 -0.9513 0.4373 0.4293 0.4359 -0.9505 0.4376 -0.9876 0.4344 -0.9569 1.6017 0.8360 0.8081 0.8523 0.8374 0.8419 1.5153 0.8053 1.5628 0.7935 0.8503 0.8408 1.5633 0.7937 1.4625 0.7972 1.5701 1.6017 0.8360 0.8081 0.8523 0.8374 0.8419 1.5153 0.8053 1.5628 0.7935 0.8503 0.8408 1.5633 0.7937 1.4625 0.7972 1.5701 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2582 0.7997 0.2229 0.2530 0.5733 0.6307 0.5804 0.1537 0.6891 0.7810 0.7019 0.7893 0.1590 0.1479 0.6828 0.7889 0.7955 0 1 0 2 0 3 0 4 1 8 3 14 4 12 5 12 5 16 6 7 6 10 8 9 8 11 10 16 11 16 12 13 14 15 -0.005867306 -457.183408403073 -0.55979 0.05586 -0.50393 0.57187 -0.36778 0.20410 -0.44697 0.43027 -0.01670 0.54395 1.38260 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:.2145,.9093,-1.1868;.8168,1.2866,.1446;.6391,1.4321,-1.8727;-1.3583,1.2198,-1.2393;.6303,-.5466,-1.3526;1.4031,-1.481,.3857;-1.3205,-1.1309,1.4734;-1.477,-.5385,.7356;1.2169,1.4589,1.0738;.4522,1.5546,1.649;-.353,-1.2289,1.4874;1.5158,-.2951,1.3433;.9129,-1.5297,-1.37;.0908,-2.0139,-1.2488;-2.3406,1.4138,-1.2764;-2.6964,1.0335,-.4689;1.5094,-1.2759,1.3373; 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 286.4212127860 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 2.880e-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:.2145,.9093,-1.1868;.8168,1.2866,.1446;.6391,1.4321,-1.8727;-1.3583,1.2198,-1.2393;.6303,-.5466,-1.3526;1.4031,-1.481,.3857;-1.3205,-1.1309,1.4734;-1.477,-.5385,.7356;1.2169,1.4589,1.0738;.4522,1.5546,1.649;-.353,-1.2289,1.4874;1.5158,-.2951,1.3433;.9129,-1.5297,-1.37;.0908,-2.0139,-1.2488;-2.3406,1.4138,-1.2764;-2.6964,1.0335,-.4689;1.5094,-1.2759,1.3373; 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 1256 GEPOL Volume 691.8936 GEPOL Surface-area 580.2398 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -457.22160464 286.42121279 -743.64281743 -1211.59537751 467.95256008 -0.12824236 -911.69896322 454.47735858 2.00603825 30.000074446095 30.000074446095 60.000148892191 -30.031958283189 -2.680924083552 -32.712882366741 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 -529.5423 -529.4641 -529.3380 -529.3135 -529.0182 -528.3068 -29.8003 -29.4655 -29.1646 -29.0912 -28.9482 -27.1714 -15.4020 -15.2356 -15.2214 -15.1233 -14.9502 -12.8046 -12.1654 -11.9189 -11.9082 -11.6366 -10.8041 -9.6316 -9.5396 -9.3604 -9.2955 -9.2359 -8.2521 -8.2061 2.9300 4.8152 5.1315 5.5953 6.7912 7.4797 8.8920 9.2626 9.4910 10.7326 10.9820 22.6946 23.1082 23.2789 24.3054 24.8250 25.0780 25.6770 26.1461 26.2819 26.6853 26.9651 27.0604 27.0688 28.2588 28.4440 28.5571 29.0493 30.0096 31.9185 31.9732 32.9569 33.4253 33.6051 34.7098 34.7868 35.5059 35.6583 39.2866 39.5036 46.5506 48.4258 48.5347 48.9372 48.9816 49.2397 49.2696 49.3975 49.4365 49.5271 49.7129 49.9492 50.0684 50.1721 50.3875 50.5334 50.8317 50.9344 51.2143 52.1603 52.5339 53.9739 55.2856 55.6062 55.9231 68.1978 69.4819 70.1278 70.3271 70.3389 71.8416 74.2828 75.1730 77.6044 78.3885 79.0317 686.3307 691.0710 693.4814 694.9336 696.3385 699.0868 -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 -0.976654 0.443229 0.409925 0.432907 0.442843 0.434079 -0.950877 0.437649 -0.951317 0.437182 0.430021 0.435782 -0.950615 0.437558 -0.988173 0.434357 -0.957896 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 8.9767 0.5568 0.5901 0.5671 0.5572 0.5659 8.9509 0.5624 8.9513 0.5628 0.5700 0.5642 8.9506 0.5624 8.9882 0.5656 8.9579 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 -0.9767 0.4432 0.4099 0.4329 0.4428 0.4341 -0.9509 0.4376 -0.9513 0.4372 0.4300 0.4358 -0.9506 0.4376 -0.9882 0.4344 -0.9579 1.6019 0.8354 0.8083 0.8517 0.8366 0.8422 1.5144 0.8047 1.5631 0.7936 0.8498 0.8414 1.5635 0.7935 1.4619 0.7973 1.5690 1.6019 0.8354 0.8083 0.8517 0.8366 0.8422 1.5144 0.8047 1.5631 0.7936 0.8498 0.8414 1.5635 0.7935 1.4619 0.7973 1.5690 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.2582 0.7998 0.2232 0.2535 0.5729 0.6300 0.5792 0.1550 0.6877 0.7812 0.7008 0.7893 0.1599 0.1488 0.6821 0.7890 0.7954 0 1 0 2 0 3 0 4 1 8 3 14 4 12 5 12 5 16 6 7 6 10 8 9 8 11 10 16 11 16 12 13 14 15 -0.005865650 -457.183482558255 -0.57958 0.05464 -0.52494 0.59271 -0.36498 0.22773 -0.44607 0.42781 -0.01826 0.57250 1.45518 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:.2289,.9179,-1.1939;.8183,1.2937,.14;.6583,1.4394,-1.8785;-1.3407,1.2112,-1.2535;.6262,-.5384,-1.3568;1.3981,-1.4739,.3768;-1.3205,-1.1487,1.4921;-1.4895,-.5562,.7549;1.2073,1.4626,1.0758;.4339,1.5562,1.64;-.3505,-1.237,1.5039;1.5114,-.2894,1.3382;.8976,-1.5261,-1.3701;.0684,-1.9992,-1.2527;-2.3254,1.4007,-1.2731;-2.6666,1.0256,-.4585;1.5002,-1.2702,1.3293; 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 286.5993326949 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 2.871e-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 -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:.2289,.9179,-1.1939;.8183,1.2937,.14;.6583,1.4394,-1.8785;-1.3407,1.2112,-1.2535;.6262,-.5384,-1.3568;1.3981,-1.4739,.3768;-1.3205,-1.1487,1.4921;-1.4895,-.5562,.7549;1.2073,1.4626,1.0758;.4339,1.5562,1.64;-.3505,-1.237,1.5039;1.5114,-.2894,1.3382;.8976,-1.5261,-1.3701;.0684,-1.9992,-1.2527;-2.3254,1.4007,-1.2731;-2.6666,1.0256,-.4585;1.5002,-1.2702,1.3293; 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 1256 GEPOL Volume 691.3029 GEPOL Surface-area 579.0557 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -457.22169890 286.59933269 -743.82103159 -1211.96597087 468.14493928 -0.12824814 -911.69693185 454.47523295 2.00604316 30.000068240114 30.000068240114 60.000136480227 -30.031859349663 -2.681145362082 -32.713004711746 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 -529.5462 -529.4590 -529.3334 -529.3121 -529.0003 -528.3199 -29.7894 -29.4464 -29.1553 -29.0854 -28.9384 -27.1838 -15.3965 -15.2306 -15.2240 -15.1144 -14.9622 -12.8177 -12.1550 -11.9232 -11.8998 -11.6304 -10.7861 -9.6221 -9.5369 -9.3535 -9.2837 -9.2285 -8.2623 -8.2139 2.9145 4.8262 5.1339 5.5776 6.7977 7.5185 8.9564 9.2793 9.4824 10.7651 10.9945 22.6726 23.0921 23.2742 24.2748 24.7854 25.0885 25.6492 26.1277 26.2972 26.6694 26.9730 27.0491 27.0833 28.2592 28.4412 28.5622 29.0198 30.0234 31.8541 31.9880 33.1046 33.4397 33.6049 34.6952 34.8157 35.5109 35.6013 39.2213 39.4627 46.5734 48.4507 48.5494 48.9557 48.9741 49.2379 49.2756 49.4006 49.4432 49.5385 49.7131 49.9531 50.0933 50.1656 50.3989 50.5385 50.8342 50.9663 51.2221 52.1506 52.5519 53.9642 55.2253 55.5662 55.8767 68.1683 69.4567 70.1886 70.2949 70.3853 71.8434 74.2749 75.2233 77.6942 78.4346 79.0892 686.3470 691.0712 693.5280 694.9473 696.3542 699.0959 -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 -0.975946 0.443553 0.410362 0.432973 0.443426 0.434434 -0.952262 0.437666 -0.951541 0.436962 0.430835 0.436010 -0.950983 0.437315 -0.988815 0.434186 -0.958175 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 8.9759 0.5564 0.5896 0.5670 0.5566 0.5656 8.9523 0.5623 8.9515 0.5630 0.5692 0.5640 8.9510 0.5627 8.9888 0.5658 8.9582 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 -0.9759 0.4436 0.4104 0.4330 0.4434 0.4344 -0.9523 0.4377 -0.9515 0.4370 0.4308 0.4360 -0.9510 0.4373 -0.9888 0.4342 -0.9582 1.6028 0.8346 0.8081 0.8514 0.8355 0.8421 1.5127 0.8044 1.5629 0.7938 0.8492 0.8412 1.5633 0.7938 1.4609 0.7976 1.5696 1.6028 0.8346 0.8081 0.8514 0.8355 0.8421 1.5127 0.8044 1.5629 0.7938 0.8492 0.8412 1.5633 0.7938 1.4609 0.7976 1.5696 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.2583 0.7995 0.2240 0.2540 0.5721 0.6289 0.5777 0.1560 0.6866 0.7815 0.6986 0.7895 0.1602 0.1505 0.6816 0.7891 0.7953 0 1 0 2 0 3 0 4 1 8 3 14 4 12 5 12 5 16 6 7 6 10 8 9 8 11 10 16 11 16 12 13 14 15 -0.005866340 -457.183522139894 -0.56933 0.05822 -0.51111 0.61511 -0.36392 0.25120 -0.46761 0.42559 -0.04202 0.57105 1.45150 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:.2339,.9214,-1.1966;.8159,1.2952,.1384;.6654,1.4417,-1.8803;-1.3304,1.2079,-1.2505;.6234,-.5333,-1.357;1.395,-1.4713,.3733;-1.3191,-1.1577,1.4979;-1.4891,-.5629,.7631;1.2013,1.4644,1.0762;.4248,1.5573,1.6365;-.3475,-1.242,1.5105;1.5097,-.2872,1.3362;.8882,-1.5238,-1.3699;.0552,-1.9912,-1.2534;-2.3174,1.3874,-1.2809;-2.656,1.0311,-.4558;1.5019,-1.2683,1.3259; 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 286.7165101383 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 2.859e-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:.2339,.9214,-1.1966;.8159,1.2952,.1384;.6654,1.4417,-1.8803;-1.3304,1.2079,-1.2505;.6234,-.5333,-1.357;1.395,-1.4713,.3733;-1.3191,-1.1577,1.4979;-1.4891,-.5629,.7631;1.2013,1.4644,1.0762;.4248,1.5573,1.6365;-.3475,-1.242,1.5105;1.5097,-.2872,1.3362;.8882,-1.5238,-1.3699;.0552,-1.9912,-1.2534;-2.3174,1.3874,-1.2809;-2.656,1.0311,-.4558;1.5019,-1.2683,1.3259; 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 691.0098 GEPOL Surface-area 578.8829 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -457.22173242 286.71651014 -743.93824256 -1212.19900337 468.26076081 -0.12838038 -911.69269235 454.47095993 2.00605269 30.000066077812 30.000066077812 60.000132155623 -30.031414552013 -2.681239571059 -32.712654123071 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 -529.5375 -529.4635 -529.3247 -529.3056 -528.9897 -528.3371 -29.7827 -29.4383 -29.1456 -29.0798 -28.9263 -27.2010 -15.3846 -15.2269 -15.2166 -15.1083 -14.9489 -12.8294 -12.1534 -11.9240 -11.8988 -11.6315 -10.7792 -9.6169 -9.5332 -9.3484 -9.2805 -9.2190 -8.2720 -8.2235 2.9108 4.8348 5.1353 5.5746 6.7914 7.5144 8.9524 9.2803 9.4968 10.7969 11.0093 22.6583 23.0863 23.2702 24.2490 24.7674 25.0916 25.6498 26.1276 26.2913 26.6657 26.9872 27.0484 27.0898 28.2572 28.4500 28.5743 29.0207 30.0256 31.8459 31.9880 33.1485 33.4371 33.6029 34.6745 34.8238 35.4845 35.5887 39.2078 39.4508 46.5849 48.4471 48.5526 48.9608 48.9760 49.2435 49.2819 49.4053 49.4478 49.5449 49.7312 49.9558 50.1011 50.1644 50.4067 50.5349 50.8338 50.9715 51.2487 52.1556 52.5602 53.9545 55.1985 55.5484 55.8712 68.1500 69.4520 70.2066 70.2906 70.3999 71.8516 74.2402 75.2240 77.7929 78.5052 79.1393 686.3584 691.0595 693.5812 694.9760 696.3692 699.1289 -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 -0.976002 0.443977 0.410930 0.433421 0.443844 0.434462 -0.952041 0.437528 -0.951591 0.436793 0.430800 0.435986 -0.951116 0.437066 -0.989260 0.433727 -0.958524 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 8.9760 0.5560 0.5891 0.5666 0.5562 0.5655 8.9520 0.5625 8.9516 0.5632 0.5692 0.5640 8.9511 0.5629 8.9893 0.5663 8.9585 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 -0.9760 0.4440 0.4109 0.4334 0.4438 0.4345 -0.9520 0.4375 -0.9516 0.4368 0.4308 0.4360 -0.9511 0.4371 -0.9893 0.4337 -0.9585 1.6023 0.8339 0.8078 0.8506 0.8347 0.8422 1.5130 0.8044 1.5630 0.7939 0.8491 0.8412 1.5633 0.7941 1.4604 0.7978 1.5692 1.6023 0.8339 0.8078 0.8506 0.8347 0.8422 1.5130 0.8044 1.5630 0.7939 0.8491 0.8412 1.5633 0.7941 1.4604 0.7978 1.5692 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.2579 0.7991 0.2243 0.2541 0.5717 0.6278 0.5767 0.1565 0.6861 0.7818 0.6985 0.7897 0.1604 0.1506 0.6814 0.7893 0.7957 0 1 0 2 0 3 0 4 1 8 3 14 4 12 5 12 5 16 6 7 6 10 8 9 8 11 10 16 11 16 12 13 14 15 -0.005870830 -457.183549700636 -0.57109 0.06024 -0.51085 0.64615 -0.36109 0.28506 -0.45000 0.42253 -0.02748 0.58564 1.48858 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:.2297,.9211,-1.1948;.8131,1.2933,.1388;.663,1.4392,-1.8782;-1.3293,1.2097,-1.2538;.6186,-.5323,-1.3535;1.3923,-1.4724,.3756;-1.316,-1.1523,1.4992;-1.4826,-.5634,.759;1.1993,1.4644,1.076;.4238,1.5571,1.6373;-.3448,-1.2471,1.5043;1.5097,-.2875,1.3369;.8854,-1.522,-1.369;.0543,-1.9918,-1.2509;-2.3162,1.3921,-1.2803;-2.6551,1.0294,-.4604;1.5101,-1.2689,1.3272; 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 286.7981020950 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 2.849e-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:.2297,.9211,-1.1948;.8131,1.2933,.1388;.663,1.4392,-1.8782;-1.3293,1.2097,-1.2538;.6186,-.5323,-1.3535;1.3923,-1.4724,.3756;-1.316,-1.1523,1.4992;-1.4826,-.5634,.759;1.1993,1.4644,1.076;.4238,1.5571,1.6373;-.3448,-1.2471,1.5043;1.5097,-.2875,1.3369;.8854,-1.522,-1.369;.0543,-1.9918,-1.2509;-2.3162,1.3921,-1.2803;-2.6551,1.0294,-.4604;1.5101,-1.2689,1.3272; 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 690.9380 GEPOL Surface-area 578.8632 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -457.22171479 286.79810210 -744.01981689 -1212.34778828 468.32797139 -0.12841764 -911.70062065 454.47890586 2.00603506 30.000064487625 30.000064487625 60.000128975249 -30.032280241871 -2.681332020516 -32.713612262387 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 -529.5509 -529.4651 -529.3248 -529.3047 -528.9823 -528.3399 -29.7841 -29.4439 -29.1476 -29.0851 -28.9303 -27.2141 -15.3782 -15.2249 -15.2194 -15.1134 -14.9600 -12.8364 -12.1583 -11.9248 -11.9063 -11.6330 -10.7761 -9.6233 -9.5304 -9.3505 -9.2869 -9.2182 -8.2768 -8.2274 2.9127 4.8439 5.1352 5.5785 6.7834 7.5177 8.9422 9.2755 9.5009 10.8237 11.0235 22.6587 23.0904 23.2593 24.2469 24.7661 25.0897 25.6580 26.1274 26.2852 26.6725 26.9893 27.0496 27.0875 28.2533 28.4432 28.5718 29.0362 30.0127 31.8752 31.9802 33.1306 33.4481 33.6114 34.6913 34.8085 35.4890 35.6040 39.2408 39.4846 46.5876 48.4417 48.5473 48.9552 48.9807 49.2440 49.2835 49.4068 49.4500 49.5409 49.7257 49.9550 50.0917 50.1660 50.4059 50.5290 50.8318 50.9749 51.2624 52.1715 52.5646 53.9503 55.1826 55.5550 55.8850 68.1291 69.4801 70.2086 70.3197 70.4180 71.8844 74.1879 75.2083 77.8872 78.5917 79.1826 686.3673 691.0553 693.5925 694.9991 696.3748 699.1644 -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 -0.975825 0.444251 0.411299 0.433751 0.444203 0.434318 -0.951476 0.437744 -0.951785 0.436718 0.430379 0.435743 -0.951400 0.437075 -0.990001 0.433563 -0.958558 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 8.9758 0.5557 0.5887 0.5662 0.5558 0.5657 8.9515 0.5623 8.9518 0.5633 0.5696 0.5643 8.9514 0.5629 8.9900 0.5664 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 -0.9758 0.4443 0.4113 0.4338 0.4442 0.4343 -0.9515 0.4377 -0.9518 0.4367 0.4304 0.4357 -0.9514 0.4371 -0.9900 0.4336 -0.9586 1.6026 0.8336 0.8075 0.8502 0.8343 0.8423 1.5138 0.8042 1.5627 0.7940 0.8493 0.8415 1.5629 0.7940 1.4593 0.7979 1.5688 1.6026 0.8336 0.8075 0.8502 0.8343 0.8423 1.5138 0.8042 1.5627 0.7940 0.8493 0.8415 1.5629 0.7940 1.4593 0.7979 1.5688 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.2578 0.7988 0.2249 0.2540 0.5715 0.6268 0.5763 0.1565 0.6861 0.7816 0.6992 0.7897 0.1604 0.1501 0.6817 0.7892 0.7958 0 1 0 2 0 3 0 4 1 8 3 14 4 12 5 12 5 16 6 7 6 10 8 9 8 11 10 16 11 16 12 13 14 15 -0.005876940 -457.183554065557 -0.57930 0.06264 -0.51666 0.61980 -0.36101 0.25879 -0.46348 0.42157 -0.04191 0.57937 1.47264 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:.2297,.9211,-1.1948;.8131,1.2933,.1388;.663,1.4392,-1.8782;-1.3293,1.2097,-1.2538;.6186,-.5323,-1.3535;1.3923,-1.4724,.3756;-1.316,-1.1523,1.4992;-1.4826,-.5634,.759;1.1993,1.4644,1.076;.4238,1.5571,1.6373;-.3448,-1.2471,1.5043;1.5097,-.2875,1.3369;.8854,-1.522,-1.369;.0543,-1.9918,-1.2509;-2.3162,1.3921,-1.2803;-2.6551,1.0294,-.4604;1.5101,-1.2689,1.3272; 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 286.7981020950 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 2.849e-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 0.013 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:.2297,.9211,-1.1948;.8131,1.2933,.1388;.663,1.4392,-1.8782;-1.3293,1.2097,-1.2538;.6186,-.5323,-1.3535;1.3923,-1.4724,.3756;-1.316,-1.1523,1.4992;-1.4826,-.5634,.759;1.1993,1.4644,1.076;.4238,1.5571,1.6373;-.3448,-1.2471,1.5043;1.5097,-.2875,1.3369;.8854,-1.522,-1.369;.0543,-1.9918,-1.2509;-2.3162,1.3921,-1.2803;-2.6551,1.0294,-.4604;1.5101,-1.2689,1.3272; 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 690.9380 GEPOL Surface-area 578.8632 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -457.22170397 286.79810210 -744.01980607 -1212.34724935 468.32744328 -0.12841917 -911.69987831 454.47817434 2.00603666 30.000064489260 30.000064489260 60.000128978520 -30.032259984684 -2.681331815908 -32.713591800592 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 -529.5510 -529.4713 -529.3225 -529.3041 -528.9741 -528.3378 -29.7848 -29.4440 -29.1467 -29.0842 -28.9282 -27.2133 -15.3780 -15.2244 -15.2205 -15.1129 -14.9577 -12.8359 -12.1597 -11.9244 -11.9067 -11.6310 -10.7748 -9.6237 -9.5321 -9.3496 -9.2865 -9.2148 -8.2757 -8.2269 2.9133 4.8448 5.1356 5.5790 6.7836 7.5178 8.9425 9.2748 9.5011 10.8245 11.0236 22.6590 23.0902 23.2592 24.2477 24.7663 25.0900 25.6582 26.1277 26.2858 26.6750 26.9908 27.0495 27.0886 28.2537 28.4434 28.5722 29.0367 30.0123 31.8750 31.9802 33.1313 33.4488 33.6118 34.6934 34.8089 35.4896 35.6044 39.2402 39.4843 46.5881 48.4418 48.5461 48.9554 48.9812 49.2453 49.2831 49.4064 49.4518 49.5409 49.7285 49.9548 50.0914 50.1656 50.4064 50.5308 50.8330 50.9754 51.2632 52.1716 52.5648 53.9504 55.1843 55.5543 55.8854 68.1288 69.4805 70.2087 70.3202 70.4198 71.8849 74.1877 75.2072 77.8888 78.5926 79.1830 686.3687 691.0549 693.5955 695.0004 696.3737 699.1665 -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 -0.975838 0.444257 0.411330 0.433723 0.444215 0.434331 -0.951446 0.437761 -0.951773 0.436712 0.430364 0.435767 -0.951375 0.437062 -0.989955 0.433526 -0.958660 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 8.9758 0.5557 0.5887 0.5663 0.5558 0.5657 8.9514 0.5622 8.9518 0.5633 0.5696 0.5642 8.9514 0.5629 8.9900 0.5665 8.9587 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 -0.9758 0.4443 0.4113 0.4337 0.4442 0.4343 -0.9514 0.4378 -0.9518 0.4367 0.4304 0.4358 -0.9514 0.4371 -0.9900 0.4335 -0.9587 1.6026 0.8336 0.8074 0.8502 0.8343 0.8423 1.5138 0.8042 1.5627 0.7940 0.8493 0.8415 1.5630 0.7940 1.4594 0.7980 1.5687 1.6026 0.8336 0.8074 0.8502 0.8343 0.8423 1.5138 0.8042 1.5627 0.7940 0.8493 0.8415 1.5630 0.7940 1.4594 0.7980 1.5687 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2578 0.7987 0.2250 0.2540 0.5715 0.6268 0.5763 0.1565 0.6860 0.7816 0.6992 0.7897 0.1604 0.1500 0.6816 0.7892 0.7959 0 1 0 2 0 3 0 4 1 8 3 14 4 12 5 12 5 16 6 7 6 10 8 9 8 11 10 16 11 16 12 13 14 15 -0.005876940 -457.183543245680 -0.57930 0.06252 -0.51678 0.61980 -0.36093 0.25887 -0.46348 0.42151 -0.04197 0.57951 1.47301