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 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.6596,.3206,1.5973;-3.2124,-.4599,1.7195;-1.8102,.0796,2.0069;.8719,.7998,1.6819;1.7011,-1.6465,-.7697;-.3022,-2.6739,-.1032;-3.4583,-.0803,-2.8703;-4.1699,-.6291,-2.5244;1.4115,1.5267,1.2253;2.307,1.0889,.9157;-3.0763,-.6082,-3.5793;.8847,1.8043,.3736;2.6134,-1.5005,-1.0982;3.0853,-2.3075,-.8712;.0099,-.3928,2.2353;.3934,-.8241,3.0071;.0927,-1.7961,-.0698;-.558,-1.1877,-.4998;3.5288,.4302,.469;4.0028,1.0457,-.1017;3.2249,-.3039,-.1314;-1.5961,.1019,-.9056;-2.271,.0239,-1.6183;-2.0863,.2083,-.0581;.1248,2.1342,-.8511;-.3824,2.936,-.6823;-.5498,1.4125,-.9414;.0664,-1.0426,1.4947; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 605.3830754981 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 2.398e-02 Time for diagonalization 0.007 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.023 sec Total time needed 0.103 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 5 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.6596,.3206,1.5973;-3.2124,-.4599,1.7195;-1.8102,.0796,2.0069;.8719,.7998,1.6819;1.7011,-1.6465,-.7697;-.3022,-2.6739,-.1032;-3.4583,-.0803,-2.8703;-4.1699,-.6291,-2.5244;1.4115,1.5267,1.2253;2.307,1.0889,.9157;-3.0763,-.6082,-3.5793;.8847,1.8043,.3736;2.6134,-1.5005,-1.0982;3.0853,-2.3075,-.8712;.0099,-.3928,2.2353;.3934,-.8241,3.0071;.0927,-1.7961,-.0698;-.558,-1.1877,-.4998;3.5288,.4302,.469;4.0028,1.0457,-.1017;3.2249,-.3039,-.1314;-1.5961,.1019,-.9056;-2.271,.0239,-1.6183;-2.0863,.2083,-.0581;.1248,2.1342,-.8511;-.3824,2.936,-.6823;-.5498,1.4125,-.9414;.0664,-1.0426,1.4947; 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 2012 GEPOL Volume 1049.3709 GEPOL Surface-area 847.3984 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.5s -687.04394085 605.38307550 -1292.42701635 -2139.26696066 846.83994431 -0.14411251 -1369.66969488 682.62575403 2.00647234 44.999971671186 44.999971671186 89.999943342372 -45.136649680599 -4.028465559095 -49.165115239694 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -531.4414 -530.8312 -530.6128 -530.6053 -530.5607 -530.5571 -530.3198 -530.2786 -530.2689 -31.9401 -30.8675 -30.7062 -30.6480 -30.5221 -30.3288 -30.2127 -30.0128 -29.7691 -17.1654 -17.1288 -16.7861 -16.4242 -16.3029 -16.2371 -16.2186 -16.1572 -16.0526 -15.8936 -13.6792 -13.4663 -13.1577 -12.7812 -12.5965 -12.4617 -12.3247 -12.0388 -11.7374 -10.6856 -10.5712 -10.4759 -10.4363 -10.3820 -10.2203 -10.1643 -10.1153 2.7750 3.7585 4.0938 4.3910 4.6338 4.8546 5.2971 6.1978 6.4688 6.8638 7.6978 7.8465 8.6136 8.9552 9.1809 9.4308 9.6720 10.0352 10.4165 21.0755 21.1966 21.7222 22.5700 22.8457 23.0942 23.4520 23.9082 23.9273 24.5504 24.7590 25.0332 25.3671 25.8709 25.9397 26.2732 26.6387 26.8491 27.0392 27.0639 27.4527 27.8855 28.4716 28.7104 29.1563 30.0844 30.5340 31.1173 31.2501 31.3337 31.5005 31.8239 32.0156 32.2716 32.6822 32.8263 33.2798 33.6514 34.0643 34.2353 35.2701 35.4244 36.4794 37.7544 39.1837 39.5910 46.2954 46.7100 46.7722 47.4037 47.6928 47.8135 47.8399 47.9047 47.9512 48.1051 48.1428 48.1786 48.2146 48.2881 48.3206 48.3247 48.4001 48.5782 48.5962 48.6404 48.8267 48.9585 49.1638 49.4209 49.6696 49.7422 51.2336 51.9405 52.2090 52.7137 53.2434 53.5334 53.7645 53.9785 54.8835 65.0367 67.1206 67.9391 68.9011 69.0753 69.2442 69.5920 71.9292 72.3662 72.6248 72.8869 73.1698 73.9591 74.7215 75.1741 75.7837 75.9342 78.1743 79.2565 686.6155 689.0403 689.2921 691.3380 693.1502 695.0017 695.6667 696.8860 698.2513 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.896899 0.464522 0.464851 0.504946 0.471034 0.476290 -0.866237 0.473458 -0.905934 0.506949 0.473980 0.505193 -0.908587 0.464600 -0.886664 0.484337 -0.891754 0.482190 -0.906787 0.474934 0.477083 -0.934252 0.474133 0.465982 -0.905134 0.474392 0.481148 0.482229 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 8.8969 0.5355 0.5351 0.4951 0.5290 0.5237 8.8662 0.5265 8.9059 0.4931 0.5260 0.4948 8.9086 0.5354 8.8867 0.5157 8.8918 0.5178 8.9068 0.5251 0.5229 8.9343 0.5259 0.5340 8.9051 0.5256 0.5189 0.5178 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 -0.8969 0.4645 0.4649 0.5049 0.4710 0.4763 -0.8662 0.4735 -0.9059 0.5069 0.4740 0.5052 -0.9086 0.4646 -0.8867 0.4843 -0.8918 0.4822 -0.9068 0.4749 0.4771 -0.9343 0.4741 0.4660 -0.9051 0.4744 0.4811 0.4822 1.6515 0.7690 0.7992 0.7727 0.7997 0.7586 1.6905 0.7602 1.6780 0.7678 0.7595 0.7706 1.6443 0.7684 1.7215 0.7519 1.7090 0.7878 1.6616 0.7594 0.7993 1.6637 0.8024 0.8065 1.6651 0.7602 0.7931 0.7875 1.6515 0.7690 0.7992 0.7727 0.7997 0.7586 1.6905 0.7602 1.6780 0.7678 0.7595 0.7706 1.6443 0.7684 1.7215 0.7519 1.7090 0.7878 1.6616 0.7594 0.7993 1.6637 0.8024 0.8065 1.6651 0.7602 0.7931 0.7875 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7704 0.6968 0.1590 0.1026 0.5715 0.1999 0.6651 0.1338 0.7567 0.7613 0.7610 0.1564 0.5180 0.5266 0.2492 0.2430 0.7696 0.1805 0.7492 0.6318 0.6288 0.1505 0.1564 0.7593 0.6173 0.6437 0.6440 0.1633 0.7597 0.6276 0 1 0 2 0 23 2 14 3 8 3 14 4 12 4 16 5 16 6 7 6 10 6 22 8 9 8 11 9 18 11 24 12 13 12 20 14 15 14 27 16 17 16 27 17 21 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010330653 -686.975985641021 -1.67310 0.36133 -1.31177 -3.18880 0.31356 -2.87524 -0.09524 0.34609 0.25084 3.17028 8.05821 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 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.6633,.3206,1.5982;-3.211,-.4617,1.7193;-1.8129,.0846,2.0083;.8732,.7986,1.6814;1.7015,-1.645,-.7736;-.3026,-2.6749,-.1027;-3.4568,-.0796,-2.8711;-4.1675,-.6287,-2.5235;1.4121,1.5262,1.225;2.3076,1.0891,.9135;-3.0736,-.6096,-3.5778;.8839,1.8046,.3747;2.6161,-1.502,-1.0981;3.0853,-2.3103,-.868;.0093,-.3927,2.2343;.3927,-.8242,3.006;.093,-1.7975,-.0701;-.5576,-1.1888,-.4993;3.5292,.4308,.4675;4.0024,1.0461,-.1039;3.2253,-.3037,-.1321;-1.5968,.1025,-.9051;-2.2709,.0251,-1.6186;-2.0877,.2083,-.0583;.1239,2.1349,-.8499;-.3832,2.9366,-.68;-.5508,1.4133,-.9399;.0653,-1.0427,1.4939; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 605.2787984147 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 2.396e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.031 sec Total time needed 0.038 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 5 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.6633,.3206,1.5982;-3.211,-.4617,1.7193;-1.8129,.0846,2.0083;.8732,.7986,1.6814;1.7015,-1.645,-.7736;-.3026,-2.6749,-.1027;-3.4568,-.0796,-2.8711;-4.1675,-.6287,-2.5235;1.4121,1.5262,1.225;2.3076,1.0891,.9135;-3.0736,-.6096,-3.5778;.8839,1.8046,.3747;2.6161,-1.502,-1.0981;3.0853,-2.3103,-.868;.0093,-.3927,2.2343;.3927,-.8242,3.006;.093,-1.7975,-.0701;-.5576,-1.1888,-.4993;3.5292,.4308,.4675;4.0024,1.0461,-.1039;3.2253,-.3037,-.1321;-1.5968,.1025,-.9051;-2.2709,.0251,-1.6186;-2.0877,.2083,-.0583;.1239,2.1349,-.8499;-.3832,2.9366,-.68;-.5508,1.4133,-.9399;.0653,-1.0427,1.4939; 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 2012 GEPOL Volume 1049.5043 GEPOL Surface-area 847.5469 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -687.04390496 605.27879841 -1292.32270337 -2139.05004485 846.72734147 -0.14417599 -1369.67230135 682.62839639 2.00646839 44.999971067141 44.999971067141 89.999942134282 -45.136952950168 -4.028432301803 -49.165385251971 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -531.4398 -530.8300 -530.6140 -530.6054 -530.5592 -530.5561 -530.3276 -530.2777 -530.2679 -31.9392 -30.8676 -30.7070 -30.6475 -30.5227 -30.3371 -30.2152 -30.0108 -29.7721 -17.1648 -17.1276 -16.7855 -16.4223 -16.3047 -16.2367 -16.2198 -16.1592 -16.0519 -15.9008 -13.6787 -13.4660 -13.1572 -12.7827 -12.5985 -12.4617 -12.3272 -12.0386 -11.7376 -10.6854 -10.5710 -10.4755 -10.4368 -10.3819 -10.2237 -10.1638 -10.1179 2.7739 3.7585 4.0938 4.3905 4.6340 4.8606 5.2950 6.1977 6.4691 6.8638 7.6943 7.8413 8.6093 8.9505 9.1801 9.4259 9.6687 10.0345 10.4197 21.0736 21.2012 21.7277 22.5696 22.8468 23.0931 23.4545 23.9040 23.9262 24.5506 24.7660 25.0308 25.3620 25.8713 25.9383 26.2759 26.6419 26.8505 27.0449 27.0677 27.4495 27.8874 28.4716 28.7079 29.1540 30.0733 30.5343 31.1198 31.2473 31.3327 31.5001 31.8270 32.0134 32.2698 32.6856 32.8311 33.2759 33.6496 34.0705 34.2257 35.2640 35.4238 36.4821 37.7562 39.1865 39.5952 46.2955 46.7105 46.7724 47.4021 47.6888 47.8133 47.8401 47.9038 47.9501 48.1052 48.1414 48.1771 48.2140 48.2877 48.3194 48.3242 48.4001 48.5786 48.5932 48.6406 48.8260 48.9534 49.1640 49.4198 49.6684 49.7427 51.2344 51.9354 52.2089 52.7184 53.2453 53.5375 53.7676 53.9809 54.8829 65.0351 67.1105 67.9190 68.9013 69.0607 69.2413 69.5776 71.9220 72.3690 72.6244 72.9007 73.1788 73.9581 74.7021 75.1626 75.7886 75.9304 78.1778 79.2605 686.6146 689.0384 689.2913 691.3242 693.1354 695.0039 695.6617 696.8777 698.2560 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.896915 0.464482 0.464858 0.504899 0.470980 0.476303 -0.866183 0.473466 -0.906012 0.506969 0.473993 0.505150 -0.908425 0.464670 -0.886671 0.484274 -0.891641 0.482116 -0.906737 0.474969 0.477105 -0.934171 0.474119 0.465926 -0.905138 0.474375 0.481120 0.482117 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 8.8969 0.5355 0.5351 0.4951 0.5290 0.5237 8.8662 0.5265 8.9060 0.4930 0.5260 0.4948 8.9084 0.5353 8.8867 0.5157 8.8916 0.5179 8.9067 0.5250 0.5229 8.9342 0.5259 0.5341 8.9051 0.5256 0.5189 0.5179 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 -0.8969 0.4645 0.4649 0.5049 0.4710 0.4763 -0.8662 0.4735 -0.9060 0.5070 0.4740 0.5052 -0.9084 0.4647 -0.8867 0.4843 -0.8916 0.4821 -0.9067 0.4750 0.4771 -0.9342 0.4741 0.4659 -0.9051 0.4744 0.4811 0.4821 1.6514 0.7690 0.7992 0.7728 0.7997 0.7586 1.6906 0.7602 1.6778 0.7678 0.7595 0.7707 1.6445 0.7684 1.7214 0.7519 1.7091 0.7879 1.6616 0.7593 0.7993 1.6637 0.8024 0.8065 1.6651 0.7602 0.7932 0.7877 1.6514 0.7690 0.7992 0.7728 0.7997 0.7586 1.6906 0.7602 1.6778 0.7678 0.7595 0.7707 1.6445 0.7684 1.7214 0.7519 1.7091 0.7879 1.6616 0.7593 0.7993 1.6637 0.8024 0.8065 1.6651 0.7602 0.7932 0.7877 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.7704 0.6972 0.1586 0.1022 0.5715 0.2000 0.6654 0.1335 0.7567 0.7613 0.7610 0.1566 0.5178 0.5267 0.2494 0.2430 0.7695 0.1806 0.7492 0.6320 0.6293 0.1505 0.1560 0.7593 0.6173 0.6436 0.6445 0.1633 0.7597 0.6275 0 1 0 2 0 23 2 14 3 8 3 14 4 12 4 16 5 16 6 7 6 10 6 22 8 9 8 11 9 18 11 24 12 13 12 20 14 15 14 27 16 17 16 27 17 21 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010327779 -686.975991540073 -1.67200 0.36315 -1.30884 -3.18673 0.31201 -2.87472 -0.09276 0.34450 0.25175 3.16867 8.05411 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 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.6633,.3206,1.5982;-3.211,-.4617,1.7193;-1.8129,.0846,2.0083;.8732,.7986,1.6814;1.7015,-1.645,-.7736;-.3026,-2.6749,-.1027;-3.4568,-.0796,-2.8711;-4.1675,-.6287,-2.5235;1.4121,1.5262,1.225;2.3076,1.0891,.9135;-3.0736,-.6096,-3.5778;.8839,1.8046,.3747;2.6161,-1.502,-1.0981;3.0853,-2.3103,-.868;.0093,-.3927,2.2343;.3927,-.8242,3.006;.093,-1.7975,-.0701;-.5576,-1.1888,-.4993;3.5292,.4308,.4675;4.0024,1.0461,-.1039;3.2253,-.3037,-.1321;-1.5968,.1025,-.9051;-2.2709,.0251,-1.6186;-2.0877,.2083,-.0583;.1239,2.1349,-.8499;-.3832,2.9366,-.68;-.5508,1.4133,-.9399;.0653,-1.0427,1.4939; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 605.2787984147 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 2.396e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 2.355 sec Total time needed 2.390 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 5 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.6633,.3206,1.5982;-3.211,-.4617,1.7193;-1.8129,.0846,2.0083;.8732,.7986,1.6814;1.7015,-1.645,-.7736;-.3026,-2.6749,-.1027;-3.4568,-.0796,-2.8711;-4.1675,-.6287,-2.5235;1.4121,1.5262,1.225;2.3076,1.0891,.9135;-3.0736,-.6096,-3.5778;.8839,1.8046,.3747;2.6161,-1.502,-1.0981;3.0853,-2.3103,-.868;.0093,-.3927,2.2343;.3927,-.8242,3.006;.093,-1.7975,-.0701;-.5576,-1.1888,-.4993;3.5292,.4308,.4675;4.0024,1.0461,-.1039;3.2253,-.3037,-.1321;-1.5968,.1025,-.9051;-2.2709,.0251,-1.6186;-2.0877,.2083,-.0583;.1239,2.1349,-.8499;-.3832,2.9366,-.68;-.5508,1.4133,-.9399;.0653,-1.0427,1.4939; 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 2012 GEPOL Volume 1049.5043 GEPOL Surface-area 847.5469 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -687.04389442 605.27879841 -1292.32269283 -2139.04948247 846.72678964 -0.14417503 -1369.67157845 682.62768403 2.00646943 44.999971066471 44.999971066471 89.999942132943 -45.136932775554 -4.028431600651 -49.165364376204 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -531.4399 -530.8302 -530.6139 -530.6051 -530.5595 -530.5556 -530.3184 -530.2771 -530.2709 -31.9390 -30.8672 -30.7069 -30.6479 -30.5227 -30.3348 -30.2144 -30.0115 -29.7714 -17.1647 -17.1274 -16.7852 -16.4221 -16.3048 -16.2365 -16.2195 -16.1587 -16.0522 -15.8991 -13.6787 -13.4656 -13.1572 -12.7825 -12.5978 -12.4614 -12.3260 -12.0386 -11.7376 -10.6852 -10.5709 -10.4755 -10.4366 -10.3818 -10.2216 -10.1649 -10.1166 2.7742 3.7585 4.0940 4.3905 4.6341 4.8616 5.2947 6.1977 6.4695 6.8639 7.6954 7.8412 8.6095 8.9508 9.1802 9.4265 9.6688 10.0346 10.4198 21.0738 21.2014 21.7278 22.5697 22.8470 23.0935 23.4544 23.9039 23.9266 24.5507 24.7668 25.0305 25.3634 25.8715 25.9386 26.2761 26.6424 26.8507 27.0452 27.0679 27.4492 27.8885 28.4717 28.7080 29.1541 30.0740 30.5343 31.1201 31.2473 31.3334 31.5001 31.8274 32.0136 32.2698 32.6857 32.8317 33.2761 33.6500 34.0710 34.2258 35.2641 35.4241 36.4823 37.7567 39.1870 39.5952 46.2961 46.7107 46.7726 47.4025 47.6889 47.8133 47.8403 47.9037 47.9505 48.1053 48.1417 48.1775 48.2144 48.2877 48.3202 48.3243 48.4003 48.5789 48.5940 48.6399 48.8263 48.9544 49.1652 49.4200 49.6688 49.7428 51.2343 51.9357 52.2091 52.7186 53.2455 53.5376 53.7674 53.9810 54.8844 65.0351 67.1128 67.9188 68.9013 69.0604 69.2414 69.5775 71.9226 72.3692 72.6246 72.9024 73.1796 73.9577 74.7020 75.1626 75.7888 75.9305 78.1780 79.2607 686.6159 689.0392 689.2907 691.3269 693.1374 695.0040 695.6608 696.8786 698.2560 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.896781 0.464442 0.464802 0.504894 0.470995 0.476303 -0.866179 0.473466 -0.906021 0.506968 0.473993 0.505154 -0.908463 0.464683 -0.886679 0.484268 -0.891626 0.482108 -0.906725 0.474968 0.477119 -0.934171 0.474121 0.465896 -0.905146 0.474375 0.481120 0.482116 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 O H H H H H O H O H H H O H 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