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 17 18 19 20 21 22 23 O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 127.99519999999998 AuxInfo=1/0/N:1;12;14;6;8;16;19;22/rA:24nOHHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;;;;s6;;s8;s6;s8;s4;s12;s5;s14;;s16;s16;;s19;s19;;s22;s22;/rC:1.2934,1.5386,-1.3225;1.3795,1.5994,-.3464;1.8395,2.245,-1.6808;-1.3753,-1.5998,-.366;-1.5591,.3276,-1.5308;1.3048,1.3986,1.3979;1.9694,1.8138,1.9562;-1.3253,-1.3993,1.3805;-1.4747,-.4236,1.4483;1.4525,.4227,1.4677;-1.9963,-1.815,1.9308;-1.2737,-1.5371,-1.3404;-1.8155,-2.2413,-1.7091;-1.519,1.2968,-1.4544;-.5648,1.4882,-1.5051;-1.5249,1.2858,1.3406;-.5805,1.4594,1.4984;-1.6099,1.3584,.3668;1.5404,-1.2962,-1.434;.5868,-1.487,-1.4973;1.5823,-.3271,-1.51;1.504,-1.2861,1.3599;.5573,-1.4598,1.5037;1.6034,-1.3584,.3874; 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 568 RIJ-ON(X) (HFX calculated with O(N)) on functions 568 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 80 Dim 152 ENuc 510.2261345469 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 3.338e-02 Time for diagonalization 0.008 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.009 sec Total time needed 0.018 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 127.99519999999998 AuxInfo=1/0/N:1;12;14;6;8;16;19;22/rA:24nOHHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;;;;s6;;s8;s6;s8;s4;s12;s5;s14;;s16;s16;;s19;s19;;s22;s22;/rC:1.2934,1.5386,-1.3225;1.3795,1.5994,-.3464;1.8395,2.245,-1.6808;-1.3753,-1.5998,-.366;-1.5591,.3276,-1.5308;1.3048,1.3986,1.3979;1.9694,1.8138,1.9562;-1.3253,-1.3993,1.3805;-1.4747,-.4236,1.4483;1.4525,.4227,1.4677;-1.9963,-1.815,1.9308;-1.2737,-1.5371,-1.3404;-1.8155,-2.2413,-1.7091;-1.519,1.2968,-1.4544;-.5648,1.4882,-1.5051;-1.5249,1.2858,1.3406;-.5805,1.4594,1.4984;-1.6099,1.3584,.3668;1.5404,-1.2962,-1.434;.5868,-1.487,-1.4973;1.5823,-.3271,-1.51;1.504,-1.2861,1.3599;.5573,-1.4598,1.5037;1.6034,-1.3584,.3874; 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 1734 GEPOL Volume 927.1430 GEPOL Surface-area 722.1683 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.9s) Overall time for CPCM initialization 1.0s -610.30865864 510.22613455 -1120.53479318 -1857.89506013 737.36026695 -0.06163778 -1216.74711502 606.43845638 2.00638185 39.999980925518 39.999980925518 79.999961851037 -40.083785658137 -3.576620078317 -43.660405736454 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.3102 -530.3096 -530.2866 -530.2833 -529.8985 -529.8969 -529.8461 -529.8434 -30.5905 -30.3729 -30.1730 -30.0414 -29.9274 -29.7931 -29.5984 -29.3996 -16.3987 -16.3677 -15.9784 -15.9629 -15.6893 -15.5821 -15.5813 -15.5544 -13.5363 -12.9385 -12.7466 -12.4188 -12.2365 -11.9737 -11.7980 -11.3034 -10.2543 -10.2448 -10.1401 -10.0891 -9.8979 -9.8818 -9.7630 -9.7403 2.8019 4.0536 4.4615 5.0978 5.4777 5.9345 6.9494 7.4562 7.8608 8.6862 8.8013 8.9272 8.9315 9.4946 9.5324 9.6917 22.5495 22.8132 22.9957 23.5262 23.8799 23.9803 24.0837 24.6941 24.9937 25.1624 26.0241 26.0406 26.5981 26.7803 27.4701 27.4771 27.8367 28.3039 28.7279 28.7919 29.4659 29.6601 30.4664 30.6677 30.9192 31.4979 31.5773 31.7431 32.1380 32.5102 33.8265 34.2544 34.3494 34.7287 35.7384 37.4232 38.1398 38.9358 39.8954 40.0251 45.0153 47.8453 48.1531 48.1578 48.2864 48.3231 48.4030 48.4653 48.5319 48.5881 48.6032 48.6726 48.7358 48.8094 48.8967 48.9066 49.0491 49.1640 49.4192 49.5221 49.8186 50.2129 51.1197 51.6433 53.2432 53.4894 54.2404 54.3013 54.5465 54.7829 54.8324 55.7247 67.8765 68.5987 69.1071 69.2520 69.6655 69.8320 70.3248 70.5060 73.3907 73.5735 73.9934 74.3199 74.3462 74.8237 74.8452 75.0373 685.3715 690.8049 692.5304 692.5653 694.4609 694.4738 695.5862 696.3905 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O H H H H O H O H H H O H O H O H H O H H O H H -0.896995 0.468909 0.468775 0.468923 0.448768 -0.900225 0.470560 -0.900171 0.465948 0.465974 0.470571 -0.896799 0.468882 -0.937130 0.449390 -0.937132 0.452483 0.446388 -0.936971 0.449446 0.448769 -0.937273 0.452553 0.446356 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O H H H H O H O H H H O H O H O H H O H H O H H 8.8970 0.5311 0.5312 0.5311 0.5512 8.9002 0.5294 8.9002 0.5341 0.5340 0.5294 8.8968 0.5311 8.9371 0.5506 8.9371 0.5475 0.5536 8.9370 0.5506 0.5512 8.9373 0.5474 0.5536 8.0000 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 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.8970 0.4689 0.4688 0.4689 0.4488 -0.9002 0.4706 -0.9002 0.4659 0.4660 0.4706 -0.8968 0.4689 -0.9371 0.4494 -0.9371 0.4525 0.4464 -0.9370 0.4494 0.4488 -0.9373 0.4526 0.4464 1.6820 0.8014 0.7660 0.8014 0.8193 1.6821 0.7644 1.6822 0.8087 0.8087 0.7644 1.6824 0.7659 1.6013 0.8202 1.6069 0.8149 0.8287 1.6015 0.8202 0.8193 1.6068 0.8149 0.8288 1.6820 0.8014 0.7660 0.8014 0.8193 1.6821 0.7644 1.6822 0.8087 0.8087 0.7644 1.6824 0.7659 1.6013 0.8202 1.6069 0.8149 0.8287 1.6015 0.8202 0.8193 1.6068 0.8149 0.8288 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6522 0.7636 0.1197 0.1130 0.1440 0.1437 0.6524 0.1133 0.7068 0.7618 0.6285 0.1107 0.6287 0.7618 0.1109 0.1771 0.1773 0.7635 0.1197 0.7008 0.1513 0.7044 0.6791 0.7008 0.7070 0.1514 0.7041 0.6790 0 1 0 2 0 14 0 20 1 5 3 7 3 11 4 11 4 13 5 6 5 9 5 16 7 8 7 10 7 22 8 15 9 21 11 12 11 19 13 14 13 17 15 16 15 17 18 19 18 20 18 23 21 22 21 23 -0.009639840 -610.242758356304 -0.00377 -0.00117 -0.00494 0.00005 -0.00125 -0.00120 0.46460 0.07471 0.53930 0.53933 1.37086 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 17 18 19 20 21 22 23 O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 127.99519999999998 AuxInfo=1/0/N:1;12;14;6;8;16;19;22/rA:24nOHHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;;;;s6;;s8;s6;s8;s4;s12;s5;s14;;s16;s16;;s19;s19;;s22;s22;/rC:1.2916,1.5397,-1.3225;1.3786,1.5997,-.3465;1.8426,2.242,-1.681;-1.3745,-1.6,-.3662;-1.5577,.3268,-1.5308;1.3046,1.3987,1.3981;1.9701,1.8144,1.9549;-1.3252,-1.3995,1.3805;-1.4747,-.4239,1.4484;1.4532,.423,1.4673;-1.9971,-1.8156,1.9293;-1.272,-1.5381,-1.3405;-1.8183,-2.2387,-1.7094;-1.5199,1.296,-1.4536;-.5663,1.4898,-1.5056;-1.525,1.2858,1.3414;-.5803,1.4588,1.498;-1.611,1.3587,.3677;1.5412,-1.2954,-1.4331;.5882,-1.4885,-1.4978;1.5808,-.3263,-1.5101;1.504,-1.2862,1.3608;.5571,-1.459,1.5035;1.6045,-1.3588,.3884; 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 568 RIJ-ON(X) (HFX calculated with O(N)) on functions 568 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 80 Dim 152 ENuc 510.2238817480 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 3.339e-02 Time for diagonalization 0.008 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 0.017 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 127.99519999999998 AuxInfo=1/0/N:1;12;14;6;8;16;19;22/rA:24nOHHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;;;;s6;;s8;s6;s8;s4;s12;s5;s14;;s16;s16;;s19;s19;;s22;s22;/rC:1.2916,1.5397,-1.3225;1.3786,1.5997,-.3465;1.8426,2.242,-1.681;-1.3745,-1.6,-.3662;-1.5577,.3268,-1.5308;1.3046,1.3987,1.3981;1.9701,1.8144,1.9549;-1.3252,-1.3995,1.3805;-1.4747,-.4239,1.4484;1.4532,.423,1.4673;-1.9971,-1.8156,1.9293;-1.272,-1.5381,-1.3405;-1.8183,-2.2387,-1.7094;-1.5199,1.296,-1.4536;-.5663,1.4898,-1.5056;-1.525,1.2858,1.3414;-.5803,1.4588,1.498;-1.611,1.3587,.3677;1.5412,-1.2954,-1.4331;.5882,-1.4885,-1.4978;1.5808,-.3263,-1.5101;1.504,-1.2862,1.3608;.5571,-1.459,1.5035;1.6045,-1.3588,.3884; 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 1733 GEPOL Volume 927.1248 GEPOL Surface-area 722.1661 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.5s -610.30866043 510.22388175 -1120.53254218 -1857.89204847 737.35950629 -0.06161600 -1216.74782182 606.43916138 2.00638069 39.999980410537 39.999980410537 79.999960821074 -40.083837232801 -3.576621201780 -43.660458434581 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.3101 -530.3094 -530.2882 -530.2850 -529.8996 -529.8979 -529.8444 -529.8414 -30.5910 -30.3736 -30.1737 -30.0417 -29.9278 -29.7929 -29.5984 -29.4000 -16.3990 -16.3682 -15.9799 -15.9642 -15.6894 -15.5821 -15.5807 -15.5541 -13.5366 -12.9386 -12.7464 -12.4175 -12.2397 -11.9725 -11.7979 -11.3035 -10.2544 -10.2449 -10.1407 -10.0901 -9.8989 -9.8825 -9.7617 -9.7389 2.8021 4.0536 4.4618 5.0986 5.4777 5.9345 6.9502 7.4577 7.8594 8.6843 8.8020 8.9283 8.9311 9.4935 9.5328 9.6906 22.5525 22.8140 22.9944 23.5256 23.8769 23.9804 24.0849 24.6915 24.9925 25.1641 26.0238 26.0404 26.6010 26.7844 27.4652 27.4781 27.8371 28.2998 28.7311 28.7946 29.4687 29.6637 30.4689 30.6661 30.9146 31.4999 31.5709 31.7431 32.1392 32.5098 33.8267 34.2570 34.3480 34.7253 35.7410 37.4185 38.1447 38.9269 39.8934 40.0263 45.0151 47.8455 48.1539 48.1585 48.2855 48.3227 48.4032 48.4652 48.5304 48.5869 48.6025 48.6716 48.7351 48.8089 48.8960 48.9058 49.0499 49.1644 49.4141 49.5180 49.8189 50.2114 51.1244 51.6461 53.2438 53.4918 54.2458 54.2998 54.5359 54.7828 54.8423 55.7209 67.8722 68.5925 69.1094 69.2538 69.6635 69.8359 70.3295 70.5070 73.3922 73.5775 73.9876 74.3148 74.3475 74.8181 74.8483 75.0380 685.3715 690.8024 692.5371 692.5595 694.4603 694.4691 695.5831 696.3893 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O H H H H O H O H H H O H O H O H H O H H O H H -0.896984 0.468900 0.468773 0.468914 0.448738 -0.900213 0.470564 -0.900161 0.465958 0.465982 0.470578 -0.896796 0.468880 -0.937123 0.449405 -0.937164 0.452496 0.446393 -0.936961 0.449460 0.448738 -0.937303 0.452561 0.446367 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O H H H H O H O H H H O H O H O H H O H H O H H 8.8970 0.5311 0.5312 0.5311 0.5513 8.9002 0.5294 8.9002 0.5340 0.5340 0.5294 8.8968 0.5311 8.9371 0.5506 8.9372 0.5475 0.5536 8.9370 0.5505 0.5513 8.9373 0.5474 0.5536 8.0000 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 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.8970 0.4689 0.4688 0.4689 0.4487 -0.9002 0.4706 -0.9002 0.4660 0.4660 0.4706 -0.8968 0.4689 -0.9371 0.4494 -0.9372 0.4525 0.4464 -0.9370 0.4495 0.4487 -0.9373 0.4526 0.4464 1.6821 0.8014 0.7660 0.8014 0.8194 1.6822 0.7644 1.6822 0.8087 0.8087 0.7644 1.6824 0.7659 1.6013 0.8202 1.6069 0.8149 0.8287 1.6015 0.8201 0.8193 1.6068 0.8149 0.8287 1.6821 0.8014 0.7660 0.8014 0.8194 1.6822 0.7644 1.6822 0.8087 0.8087 0.7644 1.6824 0.7659 1.6013 0.8202 1.6069 0.8149 0.8287 1.6015 0.8201 0.8193 1.6068 0.8149 0.8287 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6522 0.7636 0.1196 0.1131 0.1440 0.1437 0.6524 0.1133 0.7068 0.7618 0.6285 0.1107 0.6287 0.7618 0.1109 0.1771 0.1773 0.7635 0.1196 0.7009 0.1512 0.7043 0.6792 0.7008 0.7069 0.1514 0.7041 0.6791 0 1 0 2 0 14 0 20 1 5 3 7 3 11 4 11 4 13 5 6 5 9 5 16 7 8 7 10 7 22 8 15 9 21 11 12 11 19 13 14 13 17 15 16 15 17 18 19 18 20 18 23 21 22 21 23 -0.009639399 -610.242762472965 -0.00286 -0.00111 -0.00397 0.00021 -0.00124 -0.00103 0.45605 0.07421 0.53026 0.53027 1.34785 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 17 18 19 20 21 22 23 O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 127.99519999999998 AuxInfo=1/0/N:1;12;14;6;8;16;19;22/rA:24nOHHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;;;;s6;;s8;s6;s8;s4;s12;s5;s14;;s16;s16;;s19;s19;;s22;s22;/rC:1.2916,1.5397,-1.3225;1.3786,1.5997,-.3465;1.8426,2.242,-1.681;-1.3745,-1.6,-.3662;-1.5577,.3268,-1.5308;1.3046,1.3987,1.3981;1.9701,1.8144,1.9549;-1.3252,-1.3995,1.3805;-1.4747,-.4239,1.4484;1.4532,.423,1.4673;-1.9971,-1.8156,1.9293;-1.272,-1.5381,-1.3405;-1.8183,-2.2387,-1.7094;-1.5199,1.296,-1.4536;-.5663,1.4898,-1.5056;-1.525,1.2858,1.3414;-.5803,1.4588,1.498;-1.611,1.3587,.3677;1.5412,-1.2954,-1.4331;.5882,-1.4885,-1.4978;1.5808,-.3263,-1.5101;1.504,-1.2862,1.3608;.5571,-1.459,1.5035;1.6045,-1.3588,.3884; 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 568 RIJ-ON(X) (HFX calculated with O(N)) on functions 568 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 80 Dim 152 ENuc 510.2238817480 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 3.339e-02 Time for diagonalization 0.008 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.021 sec Total time needed 0.029 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 127.99519999999998 AuxInfo=1/0/N:1;12;14;6;8;16;19;22/rA:24nOHHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;;;;s6;;s8;s6;s8;s4;s12;s5;s14;;s16;s16;;s19;s19;;s22;s22;/rC:1.2916,1.5397,-1.3225;1.3786,1.5997,-.3465;1.8426,2.242,-1.681;-1.3745,-1.6,-.3662;-1.5577,.3268,-1.5308;1.3046,1.3987,1.3981;1.9701,1.8144,1.9549;-1.3252,-1.3995,1.3805;-1.4747,-.4239,1.4484;1.4532,.423,1.4673;-1.9971,-1.8156,1.9293;-1.272,-1.5381,-1.3405;-1.8183,-2.2387,-1.7094;-1.5199,1.296,-1.4536;-.5663,1.4898,-1.5056;-1.525,1.2858,1.3414;-.5803,1.4588,1.498;-1.611,1.3587,.3677;1.5412,-1.2954,-1.4331;.5882,-1.4885,-1.4978;1.5808,-.3263,-1.5101;1.504,-1.2862,1.3608;.5571,-1.459,1.5035;1.6045,-1.3588,.3884; 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 1733 GEPOL Volume 927.1248 GEPOL Surface-area 722.1661 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -610.30864772 510.22388175 -1120.53252947 -1857.89176789 737.35923842 -0.06161933 -1216.74749271 606.43884499 2.00638119 39.999980422690 39.999980422690 79.999960845380 -40.083878920008 -3.576622798502 -43.660501718510 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.3093 -530.3087 -530.2867 -530.2836 -529.8983 -529.8968 -529.8447 -529.8420 -30.5907 -30.3731 -30.1733 -30.0414 -29.9275 -29.7928 -29.5983 -29.3997 -16.3986 -16.3678 -15.9795 -15.9639 -15.6893 -15.5819 -15.5807 -15.5540 -13.5363 -12.9384 -12.7461 -12.4173 -12.2396 -11.9722 -11.7976 -11.3033 -10.2540 -10.2445 -10.1403 -10.0897 -9.8986 -9.8822 -9.7618 -9.7390 2.8022 4.0538 4.4619 5.0987 5.4777 5.9346 6.9504 7.4578 7.8596 8.6845 8.8021 8.9284 8.9313 9.4937 9.5330 9.6908 22.5527 22.8141 22.9944 23.5257 23.8770 23.9805 24.0849 24.6917 24.9927 25.1643 26.0237 26.0405 26.6011 26.7845 27.4654 27.4783 27.8373 28.2999 28.7312 28.7947 29.4688 29.6640 30.4693 30.6664 30.9150 31.5000 31.5711 31.7434 32.1395 32.5100 33.8269 34.2573 34.3482 34.7254 35.7413 37.4186 38.1448 38.9271 39.8935 40.0265 45.0153 47.8456 48.1542 48.1588 48.2859 48.3228 48.4034 48.4655 48.5306 48.5871 48.6027 48.6718 48.7354 48.8092 48.8961 48.9060 49.0499 49.1646 49.4141 49.5181 49.8191 50.2115 51.1246 51.6463 53.2440 53.4921 54.2463 54.3001 54.5360 54.7828 54.8427 55.7209 67.8723 68.5925 69.1096 69.2541 69.6638 69.8360 70.3297 70.5073 73.3925 73.5778 73.9876 74.3150 74.3476 74.8184 74.8485 75.0380 685.3722 690.8034 692.5374 692.5602 694.4607 694.4697 695.5837 696.3900 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O H H H H O H O H H H O H O H O H H O H H O H H -0.896971 0.468891 0.468766 0.468906 0.448702 -0.900208 0.470570 -0.900154 0.465947 0.465971 0.470582 -0.896785 0.468872 -0.937134 0.449439 -0.937155 0.452489 0.446409 -0.936970 0.449491 0.448700 -0.937295 0.452550 0.446386 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O H H H H O H O H H H O H O H O H H O H H O H H 8.8970 0.5311 0.5312 0.5311 0.5513 8.9002 0.5294 8.9002 0.5341 0.5340 0.5294 8.8968 0.5311 8.9371 0.5506 8.9372 0.5475 0.5536 8.9370 0.5505 0.5513 8.9373 0.5474 0.5536 8.0000 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 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.8970 0.4689 0.4688 0.4689 0.4487 -0.9002 0.4706 -0.9002 0.4659 0.4660 0.4706 -0.8968 0.4689 -0.9371 0.4494 -0.9372 0.4525 0.4464 -0.9370 0.4495 0.4487 -0.9373 0.4526 0.4464 1.6821 0.8014 0.7660 0.8014 0.8194 1.6822 0.7644 1.6822 0.8087 0.8087 0.7644 1.6824 0.7659 1.6013 0.8201 1.6069 0.8149 0.8287 1.6015 0.8201 0.8194 1.6068 0.8149 0.8287 1.6821 0.8014 0.7660 0.8014 0.8194 1.6822 0.7644 1.6822 0.8087 0.8087 0.7644 1.6824 0.7659 1.6013 0.8201 1.6069 0.8149 0.8287 1.6015 0.8201 0.8194 1.6068 0.8149 0.8287 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6522 0.7636 0.1196 0.1132 0.1440 0.1437 0.6525 0.1134 0.7068 0.7618 0.6285 0.1107 0.6287 0.7618 0.1109 0.1771 0.1773 0.7635 0.1195 0.7009 0.1512 0.7043 0.6792 0.7008 0.7069 0.1514 0.7041 0.6791 0 1 0 2 0 14 0 20 1 5 3 7 3 11 4 11 4 13 5 6 5 9 5 16 7 8 7 10 7 22 8 15 9 21 11 12 11 19 13 14 13 17 15 16 15 17 18 19 18 20 18 23 21 22 21 23 -0.009639399 -610.242749763985 -0.00286 -0.00114 -0.00400 0.00021 -0.00124 -0.00102 0.45605 0.07449 0.53054 0.53056 1.34857