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:1.5494,-1.3014,-1.7368;1.8171,-.9697,-2.6005;1.7797,-2.2642,-1.7331;1.447,1.2354,.5421;2.2134,-.3362,-.4907;-1.2176,-1.279,.5132;-1.0321,-.805,-1.1942;-1.6083,-1.2728,-1.8074;.7047,1.9188,.7684;.1463,1.544,1.5367;-.1099,-1.0359,-1.4564;.0338,1.9588,-.0321;2.5203,.2532,.2385;3.2726,.7345,-.123;2.1154,-3.9157,-1.7259;2.7628,-4.075,-2.4208;-1.2742,-1.4595,1.4755;-2.1957,-1.6925,1.627;-.9115,.9587,2.4921;-.6389,.9099,3.4148;-1.0431,.0219,2.1816;-2.9967,2.2415,.8858;-2.4302,1.8554,1.5721;-3.0191,3.1801,1.0977;-1.0466,1.9203,-1.0315;-1.0977,.9557,-1.2167;-1.8224,2.0939,-.4512;2.591,-4.1092,-.9111; 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 601.4287804247 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 2.490e-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 0.010 sec Total time needed 0.017 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:1.5494,-1.3014,-1.7368;1.8171,-.9697,-2.6005;1.7797,-2.2642,-1.7331;1.447,1.2354,.5421;2.2134,-.3362,-.4907;-1.2176,-1.279,.5132;-1.0321,-.805,-1.1942;-1.6083,-1.2728,-1.8074;.7047,1.9188,.7684;.1463,1.544,1.5367;-.1099,-1.0359,-1.4564;.0338,1.9588,-.0321;2.5203,.2532,.2385;3.2726,.7345,-.123;2.1154,-3.9157,-1.7259;2.7628,-4.075,-2.4208;-1.2742,-1.4595,1.4755;-2.1957,-1.6925,1.627;-.9115,.9587,2.4921;-.6389,.9099,3.4148;-1.0431,.0219,2.1816;-2.9967,2.2415,.8858;-2.4302,1.8554,1.5721;-3.0191,3.1801,1.0977;-1.0466,1.9203,-1.0315;-1.0977,.9557,-1.2167;-1.8224,2.0939,-.4512;2.591,-4.1092,-.9111; 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 2015 GEPOL Volume 1053.3666 GEPOL Surface-area 851.8025 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -687.04234407 601.42878042 -1288.47112450 -2131.75411488 843.28299038 -0.14120526 -1369.67200255 682.62965848 2.00646425 45.000018534501 45.000018534501 90.000037069001 -45.136573203058 -4.027293853474 -49.163867056532 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 -531.4019 -530.6880 -530.6594 -530.6457 -530.6032 -530.5246 -530.3559 -530.3169 -530.2904 -31.8978 -30.9084 -30.6957 -30.5844 -30.5311 -30.3674 -30.1869 -29.9618 -29.9278 -17.2795 -16.8779 -16.5332 -16.4734 -16.4229 -16.3053 -16.2489 -16.0578 -16.0432 -15.9659 -13.7005 -13.4719 -13.1754 -12.8985 -12.5646 -12.3829 -12.3050 -12.0902 -11.7156 -10.6464 -10.5222 -10.5182 -10.3911 -10.3798 -10.3155 -10.1777 -10.1475 2.8000 3.4712 4.1652 4.3734 4.6451 5.1730 5.2674 6.1676 6.1844 7.3595 7.4711 7.6625 8.1070 9.0406 9.1592 9.2847 9.7543 10.0296 10.3852 20.7576 21.3029 21.8811 22.2497 22.7601 23.3600 23.4463 23.6999 24.0942 24.3595 24.9502 25.2580 25.5416 25.8195 25.9946 26.5718 26.6160 26.7421 27.1144 27.2963 27.5436 27.9100 28.1134 28.4759 29.4713 29.9055 30.5182 30.7144 30.9570 31.2516 31.4474 31.6857 31.8811 32.2347 32.7152 32.7497 33.1267 33.4574 34.0998 34.3772 34.9601 35.8727 36.5428 38.4545 38.7736 39.4879 46.5470 46.6688 46.8099 47.3351 47.7208 47.7975 47.8783 47.9449 47.9754 48.0594 48.1427 48.1868 48.2115 48.2403 48.3062 48.3370 48.3707 48.4709 48.5921 48.6253 48.8332 48.8632 49.0827 49.3144 49.8121 50.2545 50.9547 51.4479 52.5899 52.7495 53.1951 53.4494 53.7504 53.8452 54.9379 65.0112 66.6096 67.6744 68.5972 69.3330 69.5489 70.0451 70.2308 72.4703 72.5748 73.0128 73.5070 74.2883 74.5912 75.1609 75.6292 75.7419 78.2018 78.5634 686.4764 688.3132 689.7608 691.7362 692.7437 695.3453 695.6772 695.9714 698.3737 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 -0.893013 0.477678 0.484279 0.507431 0.483131 0.468178 -0.893287 0.474115 -0.907318 0.504012 0.484483 0.497096 -0.903301 0.475557 -0.864909 0.475853 -0.907326 0.465243 -0.899017 0.480235 0.481806 -0.893405 0.460814 0.466029 -0.932123 0.469158 0.462349 0.476253 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 8.8930 0.5223 0.5157 0.4926 0.5169 0.5318 8.8933 0.5259 8.9073 0.4960 0.5155 0.5029 8.9033 0.5244 8.8649 0.5241 8.9073 0.5348 8.8990 0.5198 0.5182 8.8934 0.5392 0.5340 8.9321 0.5308 0.5377 0.5237 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 -0.8930 0.4777 0.4843 0.5074 0.4831 0.4682 -0.8933 0.4741 -0.9073 0.5040 0.4845 0.4971 -0.9033 0.4756 -0.8649 0.4759 -0.9073 0.4652 -0.8990 0.4802 0.4818 -0.8934 0.4608 0.4660 -0.9321 0.4692 0.4623 0.4763 1.7115 0.7563 0.7894 0.7691 0.7889 0.8030 1.7061 0.7605 1.6737 0.7727 0.7843 0.7794 1.6673 0.7589 1.6956 0.7580 1.6440 0.7680 1.6991 0.7556 0.7919 1.6530 0.8015 0.7674 1.6391 0.8030 0.8117 0.7574 1.7115 0.7563 0.7894 0.7691 0.7889 0.8030 1.7061 0.7605 1.6737 0.7727 0.7843 0.7794 1.6673 0.7589 1.6956 0.7580 1.6440 0.7680 1.6991 0.7556 0.7919 1.6530 0.8015 0.7674 1.6391 0.8030 0.8117 0.7574 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7546 0.6225 0.1461 0.1478 0.1650 0.5316 0.2358 0.6405 0.1360 0.6662 0.7586 0.6333 0.1395 0.5600 0.5191 0.2105 0.2616 0.7587 0.7591 0.7589 0.7691 0.1800 0.7527 0.6089 0.7106 0.7695 0.1495 0.6626 0.6632 0 1 0 2 0 4 0 10 2 14 3 8 3 12 4 12 5 6 5 16 6 7 6 10 6 25 8 9 8 11 9 18 11 24 12 13 14 15 14 27 16 17 16 20 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010216450 -686.975230622220 1.37731 0.63046 2.00777 -1.77468 0.10446 -1.67022 -0.92687 0.04580 -0.88107 2.75628 7.00590 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:1.549,-1.3025,-1.7363;1.8139,-.9691,-2.6003;1.7812,-2.2648,-1.7345;1.4477,1.2349,.5414;2.2126,-.337,-.4899;-1.2175,-1.2798,.5138;-1.0328,-.8061,-1.1935;-1.6088,-1.2725,-1.8078;.7051,1.9179,.7684;.1471,1.5419,1.5362;-.1106,-1.037,-1.4555;.0339,1.9593,-.0318;2.5215,.2532,.2378;3.2716,.7356,-.127;2.1164,-3.9175,-1.7279;2.7703,-4.0698,-2.4184;-1.2751,-1.4601,1.4761;-2.1973,-1.6906,1.627;-.9112,.9587,2.492;-.6388,.9091,3.4147;-1.0481,.0225,2.1821;-2.9979,2.2441,.8862;-2.4322,1.8523,1.5701;-3.0115,3.1827,1.099;-1.0467,1.9195,-1.0313;-1.0979,.9548,-1.2153;-1.8222,2.0939,-.4509;2.588,-4.1077,-.91; 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 601.3502911334 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 2.491e-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 0.052 sec Total time needed 0.058 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:1.549,-1.3025,-1.7363;1.8139,-.9691,-2.6003;1.7812,-2.2648,-1.7345;1.4477,1.2349,.5414;2.2126,-.337,-.4899;-1.2175,-1.2798,.5138;-1.0328,-.8061,-1.1935;-1.6088,-1.2725,-1.8078;.7051,1.9179,.7684;.1471,1.5419,1.5362;-.1106,-1.037,-1.4555;.0339,1.9593,-.0318;2.5215,.2532,.2378;3.2716,.7356,-.127;2.1164,-3.9175,-1.7279;2.7703,-4.0698,-2.4184;-1.2751,-1.4601,1.4761;-2.1973,-1.6906,1.627;-.9112,.9587,2.492;-.6388,.9091,3.4147;-1.0481,.0225,2.1821;-2.9979,2.2441,.8862;-2.4322,1.8523,1.5701;-3.0115,3.1827,1.099;-1.0467,1.9195,-1.0313;-1.0979,.9548,-1.2153;-1.8222,2.0939,-.4509;2.588,-4.1077,-.91; 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 2015 GEPOL Volume 1053.3917 GEPOL Surface-area 851.8998 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.4s -687.04225481 601.35029113 -1288.39254595 -2131.58021708 843.18767113 -0.14147699 -1369.66928722 682.62703240 2.00646799 45.000017004071 45.000017004071 90.000034008142 -45.136407612960 -4.027245264423 -49.163652877383 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 -531.4017 -530.6836 -530.6591 -530.6480 -530.6014 -530.5257 -530.3515 -530.3188 -530.2887 -31.8977 -30.9072 -30.6957 -30.5829 -30.5311 -30.3655 -30.1865 -29.9620 -29.9283 -17.2790 -16.8783 -16.5330 -16.4740 -16.4199 -16.3049 -16.2461 -16.0569 -16.0425 -15.9640 -13.6994 -13.4696 -13.1748 -12.8948 -12.5659 -12.3857 -12.3051 -12.0922 -11.7170 -10.6461 -10.5194 -10.5175 -10.3918 -10.3801 -10.3151 -10.1784 -10.1470 2.7981 3.4692 4.1648 4.3732 4.6449 5.1734 5.2677 6.1673 6.1840 7.3576 7.4684 7.6593 8.1064 9.0383 9.1555 9.2833 9.7502 10.0293 10.3834 20.7627 21.2965 21.8831 22.2529 22.7598 23.3645 23.4481 23.7017 24.0999 24.3591 24.9481 25.2592 25.5399 25.8217 25.9949 26.5734 26.6129 26.7422 27.1147 27.2967 27.5458 27.9148 28.1115 28.4794 29.4669 29.8959 30.5239 30.7100 30.9564 31.2537 31.4432 31.6808 31.8793 32.2341 32.7125 32.7639 33.1223 33.4627 34.0933 34.3708 34.9678 35.8754 36.5474 38.4621 38.7812 39.4983 46.5483 46.6691 46.8114 47.3335 47.7191 47.7963 47.8783 47.9438 47.9719 48.0587 48.1421 48.1854 48.2125 48.2419 48.3053 48.3376 48.3710 48.4734 48.5928 48.6273 48.8392 48.8647 49.0864 49.3139 49.8123 50.2526 50.9512 51.4411 52.5915 52.7454 53.1967 53.4467 53.7510 53.8450 54.9441 65.0036 66.5964 67.6692 68.5934 69.3295 69.5473 70.0339 70.2248 72.4661 72.5759 73.0125 73.5062 74.2800 74.5846 75.1526 75.6227 75.7322 78.2011 78.5541 686.4776 688.3143 689.7628 691.7381 692.7402 695.3439 695.6745 695.9712 698.3708 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 -0.892964 0.477681 0.484225 0.507418 0.483102 0.468153 -0.893270 0.474132 -0.907318 0.504003 0.484475 0.497110 -0.903252 0.475569 -0.864899 0.475890 -0.907310 0.465240 -0.899064 0.480255 0.481810 -0.893346 0.460719 0.466075 -0.932064 0.469150 0.462304 0.476174 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 8.8930 0.5223 0.5158 0.4926 0.5169 0.5318 8.8933 0.5259 8.9073 0.4960 0.5155 0.5029 8.9033 0.5244 8.8649 0.5241 8.9073 0.5348 8.8991 0.5197 0.5182 8.8933 0.5393 0.5339 8.9321 0.5308 0.5377 0.5238 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 -0.8930 0.4777 0.4842 0.5074 0.4831 0.4682 -0.8933 0.4741 -0.9073 0.5040 0.4845 0.4971 -0.9033 0.4756 -0.8649 0.4759 -0.9073 0.4652 -0.8991 0.4803 0.4818 -0.8933 0.4607 0.4661 -0.9321 0.4692 0.4623 0.4762 1.7115 0.7563 0.7895 0.7691 0.7890 0.8031 1.7061 0.7605 1.6737 0.7727 0.7843 0.7794 1.6675 0.7589 1.6956 0.7580 1.6441 0.7680 1.6989 0.7556 0.7919 1.6530 0.8016 0.7673 1.6392 0.8031 0.8117 0.7575 1.7115 0.7563 0.7895 0.7691 0.7890 0.8031 1.7061 0.7605 1.6737 0.7727 0.7843 0.7794 1.6675 0.7589 1.6956 0.7580 1.6441 0.7680 1.6989 0.7556 0.7919 1.6530 0.8016 0.7673 1.6392 0.8031 0.8117 0.7575 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7546 0.6226 0.1461 0.1477 0.1650 0.5315 0.2359 0.6406 0.1360 0.6663 0.7586 0.6333 0.1396 0.5600 0.5191 0.2105 0.2616 0.7587 0.7591 0.7589 0.7691 0.1800 0.7526 0.6089 0.7108 0.7694 0.1494 0.6626 0.6633 0 1 0 2 0 4 0 10 2 14 3 8 3 12 4 12 5 6 5 16 6 7 6 10 6 25 8 9 8 11 9 18 11 24 12 13 14 15 14 27 16 17 16 20 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010216569 -686.975155565123 1.37800 0.63078 2.00878 -1.76572 0.10556 -1.66016 -0.92598 0.04526 -0.88072 2.75082 6.99202 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:1.5486,-1.302,-1.7366;1.8143,-.9696,-2.6007;1.781,-2.2643,-1.7335;1.4474,1.2342,.5422;2.2128,-.3359,-.4914;-1.2194,-1.2795,.5135;-1.0332,-.8059,-1.1937;-1.6092,-1.2728,-1.8077;.7051,1.9177,.7685;.1466,1.543,1.5366;-.111,-1.037,-1.4556;.0342,1.9584,-.032;2.5212,.2527,.2378;3.2721,.7352,-.1252;2.1172,-3.9163,-1.7264;2.7673,-4.0718,-2.4196;-1.2761,-1.4605,1.4757;-2.1983,-1.6904,1.6273;-.9116,.9579,2.4917;-.6398,.9093,3.4146;-1.0435,.0211,2.1815;-2.9965,2.2433,.8862;-2.4302,1.8553,1.5715;-3.0152,3.182,1.0979;-1.0464,1.9197,-1.0314;-1.0979,.9551,-1.2157;-1.8218,2.0942,-.4511;2.5917,-4.1074,-.9104; 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 601.3862735321 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 2.491e-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 0.032 sec Total time needed 0.039 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:1.5486,-1.302,-1.7366;1.8143,-.9696,-2.6007;1.781,-2.2643,-1.7335;1.4474,1.2342,.5422;2.2128,-.3359,-.4914;-1.2194,-1.2795,.5135;-1.0332,-.8059,-1.1937;-1.6092,-1.2728,-1.8077;.7051,1.9177,.7685;.1466,1.543,1.5366;-.111,-1.037,-1.4556;.0342,1.9584,-.032;2.5212,.2527,.2378;3.2721,.7352,-.1252;2.1172,-3.9163,-1.7264;2.7673,-4.0718,-2.4196;-1.2761,-1.4605,1.4757;-2.1983,-1.6904,1.6273;-.9116,.9579,2.4917;-.6398,.9093,3.4146;-1.0435,.0211,2.1815;-2.9965,2.2433,.8862;-2.4302,1.8553,1.5715;-3.0152,3.182,1.0979;-1.0464,1.9197,-1.0314;-1.0979,.9551,-1.2157;-1.8218,2.0942,-.4511;2.5917,-4.1074,-.9104; 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 2015 GEPOL Volume 1053.4116 GEPOL Surface-area 851.8943 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.4s -687.04237110 601.38627353 -1288.42864463 -2131.66112504 843.23248040 -0.14133239 -1369.67184113 682.62947002 2.00646456 45.000018021286 45.000018021286 90.000036042573 -45.136409260152 -4.027266843494 -49.163676103646 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 -531.4023 -530.6932 -530.6608 -530.6459 -530.6039 -530.5246 -530.3579 -530.3170 -530.2916 -31.8979 -30.9088 -30.6961 -30.5851 -30.5314 -30.3675 -30.1875 -29.9625 -29.9285 -17.2793 -16.8782 -16.5331 -16.4728 -16.4215 -16.3054 -16.2493 -16.0575 -16.0433 -15.9663 -13.6995 -13.4709 -13.1755 -12.8972 -12.5668 -12.3852 -12.3057 -12.0926 -11.7171 -10.6468 -10.5221 -10.5187 -10.3919 -10.3811 -10.3156 -10.1777 -10.1479 2.7993 3.4702 4.1648 4.3729 4.6445 5.1728 5.2672 6.1664 6.1837 7.3582 7.4710 7.6617 8.1063 9.0401 9.1573 9.2841 9.7520 10.0291 10.3833 20.7592 21.3008 21.8828 22.2502 22.7609 23.3613 23.4454 23.7008 24.0940 24.3592 24.9491 25.2594 25.5411 25.8205 25.9943 26.5729 26.6157 26.7426 27.1139 27.2951 27.5444 27.9124 28.1120 28.4773 29.4695 29.9057 30.5220 30.7133 30.9554 31.2501 31.4468 31.6825 31.8803 32.2338 32.7147 32.7492 33.1244 33.4551 34.0982 34.3730 34.9650 35.8735 36.5431 38.4562 38.7771 39.4897 46.5466 46.6683 46.8104 47.3329 47.7181 47.7959 47.8771 47.9444 47.9750 48.0588 48.1424 48.1865 48.2110 48.2394 48.3051 48.3369 48.3703 48.4714 48.5921 48.6247 48.8356 48.8632 49.0828 49.3121 49.8126 50.2529 50.9505 51.4458 52.5907 52.7485 53.1964 53.4498 53.7514 53.8441 54.9420 65.0058 66.6060 67.6726 68.5947 69.3290 69.5470 70.0438 70.2283 72.4669 72.5741 73.0108 73.5091 74.2855 74.5862 75.1592 75.6235 75.7365 78.1959 78.5588 686.4739 688.3121 689.7591 691.7358 692.7424 695.3442 695.6756 695.9723 698.3713 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 -0.892973 0.477695 0.484201 0.507421 0.483144 0.468194 -0.893258 0.474134 -0.907311 0.504008 0.484469 0.497112 -0.903273 0.475551 -0.864909 0.475841 -0.907306 0.465235 -0.899026 0.480236 0.481783 -0.893399 0.460788 0.466022 -0.932068 0.469139 0.462294 0.476256 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 8.8930 0.5223 0.5158 0.4926 0.5169 0.5318 8.8933 0.5259 8.9073 0.4960 0.5155 0.5029 8.9033 0.5244 8.8649 0.5242 8.9073 0.5348 8.8990 0.5198 0.5182 8.8934 0.5392 0.5340 8.9321 0.5309 0.5377 0.5237 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 -0.8930 0.4777 0.4842 0.5074 0.4831 0.4682 -0.8933 0.4741 -0.9073 0.5040 0.4845 0.4971 -0.9033 0.4756 -0.8649 0.4758 -0.9073 0.4652 -0.8990 0.4802 0.4818 -0.8934 0.4608 0.4660 -0.9321 0.4691 0.4623 0.4763 1.7115 0.7563 0.7895 0.7691 0.7889 0.8030 1.7061 0.7605 1.6737 0.7727 0.7843 0.7794 1.6674 0.7590 1.6956 0.7580 1.6441 0.7680 1.6990 0.7556 0.7919 1.6530 0.8015 0.7674 1.6391 0.8031 0.8118 0.7574 1.7115 0.7563 0.7895 0.7691 0.7889 0.8030 1.7061 0.7605 1.6737 0.7727 0.7843 0.7794 1.6674 0.7590 1.6956 0.7580 1.6441 0.7680 1.6990 0.7556 0.7919 1.6530 0.8015 0.7674 1.6391 0.8031 0.8118 0.7574 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7546 0.6226 0.1461 0.1477 0.1650 0.5315 0.2359 0.6405 0.1360 0.6662 0.7586 0.6334 0.1395 0.5601 0.5191 0.2105 0.2616 0.7587 0.7591 0.7589 0.7691 0.1800 0.7527 0.6089 0.7106 0.7695 0.1494 0.6626 0.6632 0 1 0 2 0 4 0 10 2 14 3 8 3 12 4 12 5 6 5 16 6 7 6 10 6 25 8 9 8 11 9 18 11 24 12 13 14 15 14 27 16 17 16 20 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010216348 -686.975260781697 1.37805 0.63090 2.00895 -1.76412 0.10490 -1.65923 -0.92661 0.04557 -0.88104 2.75048 6.99117 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:1.548,-1.3019,-1.7364;1.8138,-.9692,-2.6004;1.7801,-2.2642,-1.7337;1.4482,1.2348,.5418;2.2129,-.337,-.4906;-1.2198,-1.2803,.5138;-1.0338,-.8062,-1.1934;-1.61,-1.273,-1.8073;.7051,1.9174,.7683;.1469,1.5418,1.5363;-.1117,-1.0371,-1.4555;.0343,1.9575,-.0322;2.5216,.2531,.2373;3.272,.7352,-.1273;2.1188,-3.9159,-1.727;2.771,-4.0704,-2.4186;-1.2777,-1.4602,1.4761;-2.1998,-1.6911,1.6268;-.9115,.9579,2.4917;-.6392,.9086,3.4144;-1.0454,.0215,2.1815;-2.9961,2.2447,.8865;-2.4305,1.855,1.5714;-3.0126,3.1833,1.0989;-1.0465,1.9195,-1.0314;-1.098,.9549,-1.2158;-1.8221,2.094,-.4513;2.5914,-4.1071,-.9099; 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 601.3668739223 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 2.491e-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 0.015 sec Total time needed 0.021 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:1.548,-1.3019,-1.7364;1.8138,-.9692,-2.6004;1.7801,-2.2642,-1.7337;1.4482,1.2348,.5418;2.2129,-.337,-.4906;-1.2198,-1.2803,.5138;-1.0338,-.8062,-1.1934;-1.61,-1.273,-1.8073;.7051,1.9174,.7683;.1469,1.5418,1.5363;-.1117,-1.0371,-1.4555;.0343,1.9575,-.0322;2.5216,.2531,.2373;3.272,.7352,-.1273;2.1188,-3.9159,-1.727;2.771,-4.0704,-2.4186;-1.2777,-1.4602,1.4761;-2.1998,-1.6911,1.6268;-.9115,.9579,2.4917;-.6392,.9086,3.4144;-1.0454,.0215,2.1815;-2.9961,2.2447,.8865;-2.4305,1.855,1.5714;-3.0126,3.1833,1.0989;-1.0465,1.9195,-1.0314;-1.098,.9549,-1.2158;-1.8221,2.094,-.4513;2.5914,-4.1071,-.9099; 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 2014 GEPOL Volume 1053.4070 GEPOL Surface-area 851.9428 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -687.04231135 601.36687392 -1288.40918527 -2131.62003973 843.21085446 -0.14132536 -1369.67133278 682.62902144 2.00646514 45.000018029204 45.000018029204 90.000036058407 -45.136558993971 -4.027271998680 -49.163830992651 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 -531.4020 -530.6845 -530.6586 -530.6475 -530.6031 -530.5253 -530.3520 -530.3178 -530.2888 -31.8980 -30.9077 -30.6961 -30.5837 -30.5315 -30.3664 -30.1869 -29.9620 -29.9285 -17.2796 -16.8782 -16.5328 -16.4735 -16.4212 -16.3052 -16.2470 -16.0572 -16.0427 -15.9649 -13.6999 -13.4706 -13.1758 -12.8969 -12.5652 -12.3845 -12.3053 -12.0912 -11.7163 -10.6464 -10.5208 -10.5182 -10.3915 -10.3796 -10.3157 -10.1777 -10.1467 2.7994 3.4706 4.1652 4.3727 4.6453 5.1734 5.2679 6.1675 6.1842 7.3575 7.4705 7.6609 8.1067 9.0397 9.1575 9.2845 9.7527 10.0299 10.3836 20.7604 21.3020 21.8811 22.2505 22.7602 23.3619 23.4465 23.7010 24.0954 24.3576 24.9481 25.2588 25.5401 25.8213 25.9946 26.5736 26.6147 26.7433 27.1152 27.2980 27.5451 27.9131 28.1122 28.4795 29.4682 29.9021 30.5225 30.7138 30.9578 31.2523 31.4465 31.6831 31.8809 32.2339 32.7136 32.7550 33.1223 33.4598 34.0969 34.3731 34.9652 35.8748 36.5437 38.4604 38.7763 39.4900 46.5480 46.6688 46.8107 47.3334 47.7194 47.7966 47.8782 47.9441 47.9743 48.0589 48.1425 48.1862 48.2114 48.2415 48.3059 48.3376 48.3701 48.4723 48.5922 48.6258 48.8359 48.8640 49.0839 49.3129 49.8133 50.2537 50.9531 51.4451 52.5912 52.7481 53.1975 53.4486 53.7522 53.8436 54.9402 65.0074 66.6036 67.6705 68.5914 69.3306 69.5466 70.0415 70.2282 72.4690 72.5757 73.0129 73.5088 74.2870 74.5898 75.1549 75.6277 75.7359 78.1975 78.5621 686.4780 688.3147 689.7611 691.7372 692.7423 695.3449 695.6756 695.9693 698.3733 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 -0.892957 0.477681 0.484200 0.507424 0.483109 0.468183 -0.893257 0.474134 -0.907315 0.504020 0.484469 0.497102 -0.903258 0.475563 -0.864869 0.475846 -0.907285 0.465234 -0.899056 0.480238 0.481795 -0.893364 0.460755 0.466021 -0.932063 0.469144 0.462299 0.476206 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 8.8930 0.5223 0.5158 0.4926 0.5169 0.5318 8.8933 0.5259 8.9073 0.4960 0.5155 0.5029 8.9033 0.5244 8.8649 0.5242 8.9073 0.5348 8.8991 0.5198 0.5182 8.8934 0.5392 0.5340 8.9321 0.5309 0.5377 0.5238 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 -0.8930 0.4777 0.4842 0.5074 0.4831 0.4682 -0.8933 0.4741 -0.9073 0.5040 0.4845 0.4971 -0.9033 0.4756 -0.8649 0.4758 -0.9073 0.4652 -0.8991 0.4802 0.4818 -0.8934 0.4608 0.4660 -0.9321 0.4691 0.4623 0.4762 1.7115 0.7563 0.7895 0.7691 0.7889 0.8030 1.7061 0.7605 1.6737 0.7727 0.7843 0.7794 1.6674 0.7589 1.6956 0.7580 1.6441 0.7680 1.6990 0.7556 0.7919 1.6530 0.8015 0.7674 1.6391 0.8031 0.8118 0.7575 1.7115 0.7563 0.7895 0.7691 0.7889 0.8030 1.7061 0.7605 1.6737 0.7727 0.7843 0.7794 1.6674 0.7589 1.6956 0.7580 1.6441 0.7680 1.6990 0.7556 0.7919 1.6530 0.8015 0.7674 1.6391 0.8031 0.8118 0.7575 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7546 0.6226 0.1461 0.1477 0.1650 0.5315 0.2359 0.6405 0.1360 0.6663 0.7586 0.6334 0.1395 0.5600 0.5192 0.2105 0.2615 0.7587 0.7591 0.7589 0.7691 0.1800 0.7527 0.6089 0.7107 0.7695 0.1494 0.6626 0.6633 0 1 0 2 0 4 0 10 2 14 3 8 3 12 4 12 5 6 5 16 6 7 6 10 6 25 8 9 8 11 9 18 11 24 12 13 14 15 14 27 16 17 16 20 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010215788 -686.975205524915 1.37907 0.63099 2.01006 -1.76893 0.10441 -1.66452 -0.92659 0.04543 -0.88116 2.75452 7.00144 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:1.5466,-1.3026,-1.7363;1.8102,-.9695,-2.6008;1.7805,-2.2645,-1.7339;1.4473,1.2314,.5415;2.2136,-.3363,-.4932;-1.2237,-1.2806,.5141;-1.0354,-.8074,-1.1927;-1.6114,-1.2729,-1.8078;.706,1.9159,.7683;.1471,1.5418,1.5365;-.1133,-1.0388,-1.4542;.0349,1.9581,-.0318;2.5227,.2523,.2358;3.2716,.7365,-.129;2.1222,-3.9161,-1.7272;2.7772,-4.0665,-2.417;-1.2807,-1.4617,1.4763;-2.2037,-1.6888,1.6278;-.9114,.9565,2.4911;-.64,.9074,3.4141;-1.0463,.0201,2.1812;-2.9955,2.2473,.8871;-2.4299,1.8554,1.5708;-3.0074,3.186,1.0995;-1.0459,1.9185,-1.0315;-1.0988,.9537,-1.2146;-1.821,2.0949,-.4513;2.5939,-4.1043,-.9088; 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 601.3156465696 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 2.490e-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 0.017 sec Total time needed 0.024 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:1.5466,-1.3026,-1.7363;1.8102,-.9695,-2.6008;1.7805,-2.2645,-1.7339;1.4473,1.2314,.5415;2.2136,-.3363,-.4932;-1.2237,-1.2806,.5141;-1.0354,-.8074,-1.1927;-1.6114,-1.2729,-1.8078;.706,1.9159,.7683;.1471,1.5418,1.5365;-.1133,-1.0388,-1.4542;.0349,1.9581,-.0318;2.5227,.2523,.2358;3.2716,.7365,-.129;2.1222,-3.9161,-1.7272;2.7772,-4.0665,-2.417;-1.2807,-1.4617,1.4763;-2.2037,-1.6888,1.6278;-.9114,.9565,2.4911;-.64,.9074,3.4141;-1.0463,.0201,2.1812;-2.9955,2.2473,.8871;-2.4299,1.8554,1.5708;-3.0074,3.186,1.0995;-1.0459,1.9185,-1.0315;-1.0988,.9537,-1.2146;-1.821,2.0949,-.4513;2.5939,-4.1043,-.9088; 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 2014 GEPOL Volume 1053.4631 GEPOL Surface-area 852.1051 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -687.04232411 601.31564657 -1288.35797068 -2131.51016694 843.15219626 -0.14146784 -1369.67083545 682.62851134 2.00646591 45.000017102319 45.000017102319 90.000034204637 -45.136414310696 -4.027246391694 -49.163660702389 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 -531.4031 -530.6885 -530.6613 -530.6461 -530.6022 -530.5262 -530.3548 -530.3179 -530.2894 -31.8983 -30.9086 -30.6961 -30.5843 -30.5313 -30.3668 -30.1875 -29.9622 -29.9289 -17.2803 -16.8783 -16.5328 -16.4727 -16.4208 -16.3056 -16.2468 -16.0569 -16.0424 -15.9650 -13.6992 -13.4697 -13.1752 -12.8952 -12.5674 -12.3867 -12.3063 -12.0938 -11.7179 -10.6465 -10.5215 -10.5179 -10.3926 -10.3807 -10.3153 -10.1773 -10.1471 2.7988 3.4694 4.1652 4.3725 4.6445 5.1732 5.2678 6.1668 6.1835 7.3566 7.4697 7.6603 8.1061 9.0389 9.1559 9.2833 9.7489 10.0288 10.3842 20.7615 21.2962 21.8851 22.2518 22.7636 23.3620 23.4444 23.7019 24.0943 24.3586 24.9479 25.2602 25.5399 25.8223 25.9944 26.5737 26.6135 26.7447 27.1148 27.2965 27.5448 27.9152 28.1114 28.4788 29.4658 29.9022 30.5280 30.7119 30.9586 31.2501 31.4477 31.6800 31.8799 32.2295 32.7120 32.7554 33.1227 33.4572 34.0958 34.3694 34.9742 35.8715 36.5392 38.4557 38.7828 39.4929 46.5473 46.6697 46.8103 47.3332 47.7174 47.7940 47.8761 47.9454 47.9736 48.0574 48.1415 48.1865 48.2110 48.2412 48.3058 48.3363 48.3694 48.4715 48.5933 48.6257 48.8373 48.8632 49.0839 49.3113 49.8142 50.2533 50.9485 51.4452 52.5888 52.7477 53.1972 53.4499 53.7520 53.8401 54.9455 65.0021 66.6005 67.6728 68.5925 69.3255 69.5449 70.0407 70.2235 72.4670 72.5730 73.0116 73.5091 74.2797 74.5787 75.1641 75.6208 75.7296 78.1937 78.5565 686.4760 688.3144 689.7585 691.7362 692.7402 695.3432 695.6759 695.9715 698.3663 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 -0.892916 0.477695 0.484182 0.507418 0.483135 0.468204 -0.893226 0.474150 -0.907302 0.504038 0.484465 0.497102 -0.903253 0.475546 -0.864893 0.475854 -0.907305 0.465225 -0.899047 0.480231 0.481765 -0.893382 0.460711 0.466029 -0.932031 0.469137 0.462274 0.476192 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 8.8929 0.5223 0.5158 0.4926 0.5169 0.5318 8.8932 0.5258 8.9073 0.4960 0.5155 0.5029 8.9033 0.5245 8.8649 0.5241 8.9073 0.5348 8.8990 0.5198 0.5182 8.8934 0.5393 0.5340 8.9320 0.5309 0.5377 0.5238 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 -0.8929 0.4777 0.4842 0.5074 0.4831 0.4682 -0.8932 0.4742 -0.9073 0.5040 0.4845 0.4971 -0.9033 0.4755 -0.8649 0.4759 -0.9073 0.4652 -0.8990 0.4802 0.4818 -0.8934 0.4607 0.4660 -0.9320 0.4691 0.4623 0.4762 1.7116 0.7563 0.7895 0.7691 0.7889 0.8030 1.7062 0.7605 1.6737 0.7727 0.7843 0.7794 1.6675 0.7590 1.6956 0.7580 1.6441 0.7680 1.6990 0.7556 0.7919 1.6530 0.8016 0.7674 1.6392 0.8031 0.8118 0.7575 1.7116 0.7563 0.7895 0.7691 0.7889 0.8030 1.7062 0.7605 1.6737 0.7727 0.7843 0.7794 1.6675 0.7590 1.6956 0.7580 1.6441 0.7680 1.6990 0.7556 0.7919 1.6530 0.8016 0.7674 1.6392 0.8031 0.8118 0.7575 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7546 0.6227 0.1462 0.1476 0.1650 0.5314 0.2360 0.6404 0.1360 0.6662 0.7585 0.6334 0.1396 0.5601 0.5193 0.2104 0.2615 0.7587 0.7591 0.7589 0.7691 0.1800 0.7527 0.6089 0.7107 0.7695 0.1493 0.6626 0.6634 0 1 0 2 0 4 0 10 2 14 3 8 3 12 4 12 5 6 5 16 6 7 6 10 6 25 8 9 8 11 9 18 11 24 12 13 14 15 14 27 16 17 16 20 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010215177 -686.975222282155 1.37735 0.63151 2.00886 -1.75395 0.10532 -1.64863 -0.92455 0.04508 -0.87947 2.74353 6.97350 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:1.5466,-1.3026,-1.7363;1.8102,-.9695,-2.6008;1.7805,-2.2645,-1.7339;1.4473,1.2314,.5415;2.2136,-.3363,-.4932;-1.2237,-1.2806,.5141;-1.0354,-.8074,-1.1927;-1.6114,-1.2729,-1.8078;.706,1.9159,.7683;.1471,1.5418,1.5365;-.1133,-1.0388,-1.4542;.0349,1.9581,-.0318;2.5227,.2523,.2358;3.2716,.7365,-.129;2.1222,-3.9161,-1.7272;2.7772,-4.0665,-2.417;-1.2807,-1.4617,1.4763;-2.2037,-1.6888,1.6278;-.9114,.9565,2.4911;-.64,.9074,3.4141;-1.0463,.0201,2.1812;-2.9955,2.2473,.8871;-2.4299,1.8554,1.5708;-3.0074,3.186,1.0995;-1.0459,1.9185,-1.0315;-1.0988,.9537,-1.2146;-1.821,2.0949,-.4513;2.5939,-4.1043,-.9088; 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 601.3156465696 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 2.490e-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 0.040 sec Total time needed 0.052 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:1.5466,-1.3026,-1.7363;1.8102,-.9695,-2.6008;1.7805,-2.2645,-1.7339;1.4473,1.2314,.5415;2.2136,-.3363,-.4932;-1.2237,-1.2806,.5141;-1.0354,-.8074,-1.1927;-1.6114,-1.2729,-1.8078;.706,1.9159,.7683;.1471,1.5418,1.5365;-.1133,-1.0388,-1.4542;.0349,1.9581,-.0318;2.5227,.2523,.2358;3.2716,.7365,-.129;2.1222,-3.9161,-1.7272;2.7772,-4.0665,-2.417;-1.2807,-1.4617,1.4763;-2.2037,-1.6888,1.6278;-.9114,.9565,2.4911;-.64,.9074,3.4141;-1.0463,.0201,2.1812;-2.9955,2.2473,.8871;-2.4299,1.8554,1.5708;-3.0074,3.186,1.0995;-1.0459,1.9185,-1.0315;-1.0988,.9537,-1.2146;-1.821,2.0949,-.4513;2.5939,-4.1043,-.9088; 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 2014 GEPOL Volume 1053.4631 GEPOL Surface-area 852.1051 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.6s) Overall time for CPCM initialization 0.6s -687.04232875 601.31564657 -1288.35797532 -2131.51030701 843.15233169 -0.14144758 -1369.67092131 682.62859256 2.00646579 45.000017092591 45.000017092591 90.000034185181 -45.136428288764 -4.027246714845 -49.163675003609 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 -531.4019 -530.6872 -530.6601 -530.6471 -530.6036 -530.5251 -530.3539 -530.3182 -530.2902 -31.8980 -30.9082 -30.6961 -30.5840 -30.5314 -30.3665 -30.1874 -29.9623 -29.9288 -17.2803 -16.8779 -16.5328 -16.4727 -16.4204 -16.3057 -16.2464 -16.0568 -16.0426 -15.9647 -13.6992 -13.4694 -13.1751 -12.8950 -12.5671 -12.3867 -12.3061 -12.0937 -11.7178 -10.6467 -10.5211 -10.5181 -10.3924 -10.3804 -10.3152 -10.1775 -10.1469 2.7990 3.4696 4.1652 4.3725 4.6446 5.1732 5.2678 6.1669 6.1835 7.3566 7.4699 7.6604 8.1061 9.0391 9.1560 9.2833 9.7492 10.0290 10.3842 20.7616 21.2961 21.8853 22.2519 22.7637 23.3622 23.4445 23.7021 24.0943 24.3587 24.9479 25.2603 25.5400 25.8223 25.9947 26.5739 26.6136 26.7448 27.1149 27.2966 27.5447 27.9153 28.1115 28.4788 29.4658 29.9022 30.5283 30.7120 30.9587 31.2503 31.4478 31.6801 31.8798 32.2294 32.7121 32.7554 33.1227 33.4573 34.0959 34.3694 34.9744 35.8717 36.5393 38.4558 38.7829 39.4930 46.5475 46.6699 46.8105 47.3334 47.7176 47.7940 47.8763 47.9453 47.9736 48.0574 48.1417 48.1865 48.2111 48.2415 48.3057 48.3365 48.3696 48.4716 48.5934 48.6256 48.8377 48.8635 49.0840 49.3112 49.8145 50.2534 50.9485 51.4454 52.5890 52.7479 53.1973 53.4500 53.7521 53.8402 54.9457 65.0024 66.6008 67.6728 68.5925 69.3255 69.5449 70.0407 70.2237 72.4673 72.5732 73.0119 73.5091 74.2797 74.5788 75.1642 75.6210 75.7298 78.1938 78.5567 686.4766 688.3146 689.7587 691.7360 692.7406 695.3426 695.6766 695.9713 698.3668 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 -0.892904 0.477701 0.484173 0.507417 0.483136 0.468215 -0.893216 0.474152 -0.907296 0.504052 0.484462 0.497114 -0.903256 0.475545 -0.864868 0.475826 -0.907299 0.465220 -0.899062 0.480229 0.481758 -0.893364 0.460712 0.466002 -0.932028 0.469117 0.462269 0.476194 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 8.8929 0.5223 0.5158 0.4926 0.5169 0.5318 8.8932 0.5258 8.9073 0.4959 0.5155 0.5029 8.9033 0.5245 8.8649 0.5242 8.9073 0.5348 8.8991 0.5198 0.5182 8.8934 0.5393 0.5340 8.9320 0.5309 0.5377 0.5238 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 -0.8929 0.4777 0.4842 0.5074 0.4831 0.4682 -0.8932 0.4742 -0.9073 0.5041 0.4845 0.4971 -0.9033 0.4755 -0.8649 0.4758 -0.9073 0.4652 -0.8991 0.4802 0.4818 -0.8934 0.4607 0.4660 -0.9320 0.4691 0.4623 0.4762 1.7116 0.7563 0.7895 0.7691 0.7889 0.8030 1.7062 0.7605 1.6737 0.7727 0.7843 0.7794 1.6674 0.7590 1.6956 0.7580 1.6441 0.7680 1.6989 0.7556 0.7920 1.6530 0.8016 0.7674 1.6392 0.8031 0.8118 0.7575 1.7116 0.7563 0.7895 0.7691 0.7889 0.8030 1.7062 0.7605 1.6737 0.7727 0.7843 0.7794 1.6674 0.7590 1.6956 0.7580 1.6441 0.7680 1.6989 0.7556 0.7920 1.6530 0.8016 0.7674 1.6392 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