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:-2.1702,-1.2387,-.6778;-2.4361,-.3609,-.3326;-2.9847,-1.7129,-.8756;2.0649,1.0496,.5587;1.209,-1.5179,-1.4175;-1.0679,-1.8148,.5716;-2.4085,1.2786,.3605;-1.8782,1.1313,1.1642;1.2973,1.7235,.7696;.6702,1.2788,1.4336;-3.1883,1.7651,.6417;.7351,1.862,-.0887;1.7306,-1.9488,-.7181;1.0859,-2.0898,-.0031;3.1088,.0764,.2836;2.6389,-.7086,-.1124;-.3385,-1.9267,1.2201;-.5872,-2.6761,1.7691;-.4337,.5461,2.2566;-.3364,.587,3.2144;-.3846,-.4081,2.0017;-.1195,-.5004,-2.3652;-.3116,-.6042,-3.3026;-.91,-.8342,-1.8951;-.2052,2.0068,-1.2345;-1.0661,1.929,-.7797;-.1264,1.165,-1.7355;3.6714,.4234,-.42; 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 640.4250092042 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 2.410e-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 0.008 sec Total time needed 0.015 sec 1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 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:-2.1702,-1.2387,-.6778;-2.4361,-.3609,-.3326;-2.9847,-1.7129,-.8756;2.0649,1.0496,.5587;1.209,-1.5179,-1.4175;-1.0679,-1.8148,.5716;-2.4085,1.2786,.3605;-1.8782,1.1313,1.1642;1.2973,1.7235,.7696;.6702,1.2788,1.4336;-3.1883,1.7651,.6417;.7351,1.862,-.0887;1.7306,-1.9488,-.7181;1.0859,-2.0898,-.0031;3.1088,.0764,.2836;2.6389,-.7086,-.1124;-.3385,-1.9267,1.2201;-.5872,-2.6761,1.7691;-.4337,.5461,2.2566;-.3364,.587,3.2144;-.3846,-.4081,2.0017;-.1195,-.5004,-2.3652;-.3116,-.6042,-3.3026;-.91,-.8342,-1.8951;-.2052,2.0068,-1.2345;-1.0661,1.929,-.7797;-.1264,1.165,-1.7355;3.6714,.4234,-.42; 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 1972 GEPOL Volume 1038.8633 GEPOL Surface-area 803.0214 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -687.05556626 640.42500920 -1327.48057546 -2208.36889004 880.88831458 -0.13877425 -1369.64942901 682.59386275 2.00653640 45.000039029254 45.000039029254 90.000078058507 -45.131656876984 -4.031207585216 -49.162864462200 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 -531.4163 -530.7921 -530.6627 -530.6265 -530.6156 -530.5477 -530.5264 -530.4212 -530.1471 -31.9384 -30.9263 -30.7070 -30.6434 -30.4822 -30.3946 -30.2676 -30.0124 -29.8780 -17.2557 -17.0560 -16.8668 -16.5526 -16.4568 -16.2963 -16.2692 -16.0886 -16.0321 -15.8694 -13.7646 -13.4880 -13.0849 -12.7781 -12.7019 -12.4631 -12.2949 -12.1909 -11.7078 -10.7133 -10.5634 -10.5486 -10.4759 -10.3665 -10.3235 -10.2797 -10.0618 2.5577 3.9364 4.0717 4.2837 4.7839 5.1937 5.9842 6.2865 7.2420 7.3235 7.9788 8.2072 8.6496 8.8150 8.9259 8.9939 9.2658 10.0032 10.4316 20.6579 21.4080 21.6479 22.4671 22.8137 23.1989 23.5865 23.8034 24.0993 24.5598 24.8580 25.1248 25.7668 26.0240 26.2473 26.5404 26.6627 27.0588 27.1600 27.7048 28.2737 28.3965 29.2169 29.4261 29.8009 30.0344 30.3799 30.5748 31.0096 31.3194 31.7857 32.1214 32.2511 32.4915 32.7698 33.2114 33.4110 33.9026 34.3109 35.5675 36.2306 37.3894 37.8136 38.3039 39.2273 39.3770 45.8172 46.7748 46.9465 47.1461 47.8155 47.8614 47.9288 47.9372 47.9869 48.0054 48.0848 48.1158 48.1924 48.2686 48.2816 48.4537 48.4731 48.5239 48.5620 48.6699 48.9503 49.2882 49.7767 49.8160 50.6265 51.2180 51.5979 52.1037 53.0077 53.2815 53.4534 53.7198 54.0625 54.4961 54.9996 67.0560 67.7834 68.5272 68.5953 68.9900 69.3483 69.7068 69.8758 71.9796 72.5309 73.0723 73.4184 73.7487 74.1633 74.4425 74.6564 75.5044 78.3243 78.9968 685.7493 689.5571 691.3213 692.1099 693.1400 694.9487 695.3856 695.9361 698.2081 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 -0.887224 0.477969 0.479123 0.506767 0.456793 0.478242 -0.880916 0.475394 -0.907144 0.506106 0.479359 0.501232 -0.925593 0.459619 -0.907580 0.476336 -0.887811 0.476620 -0.891661 0.484648 0.484823 -0.888307 0.473944 0.474212 -0.924270 0.465989 0.468603 0.474728 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 8.8872 0.5220 0.5209 0.4932 0.5432 0.5218 8.8809 0.5246 8.9071 0.4939 0.5206 0.4988 8.9256 0.5404 8.9076 0.5237 8.8878 0.5234 8.8917 0.5154 0.5152 8.8883 0.5261 0.5258 8.9243 0.5340 0.5314 0.5253 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 -0.8872 0.4780 0.4791 0.5068 0.4568 0.4782 -0.8809 0.4754 -0.9071 0.5061 0.4794 0.5012 -0.9256 0.4596 -0.9076 0.4763 -0.8878 0.4766 -0.8917 0.4846 0.4848 -0.8883 0.4739 0.4742 -0.9243 0.4660 0.4686 0.4747 1.7072 0.7896 0.7568 0.7691 0.8103 0.7898 1.7114 0.7868 1.6743 0.7705 0.7566 0.7760 1.6280 0.8076 1.6602 0.8007 1.7090 0.7585 1.7127 0.7518 0.7861 1.7023 0.7610 0.7932 1.6471 0.8019 0.8049 0.7598 1.7072 0.7896 0.7568 0.7691 0.8103 0.7898 1.7114 0.7868 1.6743 0.7705 0.7566 0.7760 1.6280 0.8076 1.6602 0.8007 1.7090 0.7585 1.7127 0.7518 0.7861 1.7023 0.7610 0.7932 1.6471 0.8019 0.8049 0.7598 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.6529 0.7549 0.1385 0.1280 0.1334 0.5153 0.2519 0.7027 0.1076 0.6472 0.6806 0.7547 0.1131 0.1026 0.5688 0.5287 0.1997 0.2478 0.6960 0.1863 0.1129 0.6130 0.7594 0.7572 0.1570 0.7490 0.6253 0.7595 0.6600 0.1418 0.6881 0.6628 0 1 0 2 0 5 0 23 1 6 3 8 3 14 4 12 4 21 5 16 6 7 6 10 6 25 7 18 8 9 8 11 9 18 11 24 12 13 12 15 13 16 14 15 14 27 16 17 16 20 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.011499394 -686.980330847564 -3.45402 0.01904 -3.43498 -1.30028 0.48543 -0.81485 0.50839 0.45353 0.96192 3.65902 9.30048 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:-2.1674,-1.237,-.6788;-2.4337,-.3594,-.333;-2.9816,-1.7102,-.8782;2.0649,1.0476,.554;1.2049,-1.517,-1.4143;-1.0692,-1.8151,.5726;-2.407,1.28,.3594;-1.8784,1.1314,1.1637;1.2993,1.7232,.7723;.6718,1.2758,1.4341;-3.1943,1.7558,.6426;.7335,1.8699,-.0846;1.7275,-1.9516,-.7181;1.0838,-2.0823,.0012;3.1101,.0756,.2776;2.6393,-.7092,-.1177;-.3416,-1.9281,1.2233;-.593,-2.6784,1.7718;-.4338,.5453,2.2578;-.3388,.586,3.2157;-.3811,-.4088,2.0037;-.1146,-.5,-2.3626;-.3061,-.6048,-3.3002;-.9066,-.8327,-1.8926;-.2045,2.0071,-1.2358;-1.0659,1.9285,-.7824;-.1265,1.1654,-1.7371;3.6679,.4235,-.4274; 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 640.3996299382 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 2.423e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.008 sec Total time needed 0.013 sec 1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 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:-2.1674,-1.237,-.6788;-2.4337,-.3594,-.333;-2.9816,-1.7102,-.8782;2.0649,1.0476,.554;1.2049,-1.517,-1.4143;-1.0692,-1.8151,.5726;-2.407,1.28,.3594;-1.8784,1.1314,1.1637;1.2993,1.7232,.7723;.6718,1.2758,1.4341;-3.1943,1.7558,.6426;.7335,1.8699,-.0846;1.7275,-1.9516,-.7181;1.0838,-2.0823,.0012;3.1101,.0756,.2776;2.6393,-.7092,-.1177;-.3416,-1.9281,1.2233;-.593,-2.6784,1.7718;-.4338,.5453,2.2578;-.3388,.586,3.2157;-.3811,-.4088,2.0037;-.1146,-.5,-2.3626;-.3061,-.6048,-3.3002;-.9066,-.8327,-1.8926;-.2045,2.0071,-1.2358;-1.0659,1.9285,-.7824;-.1265,1.1654,-1.7371;3.6679,.4235,-.4274; 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 1971 GEPOL Volume 1039.0040 GEPOL Surface-area 803.1005 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -687.05575245 640.39962994 -1327.45538238 -2208.31008934 880.85470696 -0.13905162 -1369.64187935 682.58612691 2.00654808 45.000038942437 45.000038942437 90.000077884874 -45.130289136124 -4.031127749838 -49.161416885962 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 -531.4220 -530.7892 -530.6682 -530.6285 -530.6168 -530.5546 -530.5313 -530.4218 -530.1509 -31.9261 -30.9248 -30.7078 -30.6457 -30.4827 -30.3963 -30.2646 -30.0140 -29.8751 -17.2489 -17.0410 -16.8589 -16.5512 -16.4515 -16.3014 -16.2669 -16.0887 -16.0275 -15.8530 -13.7678 -13.4896 -13.0875 -12.7788 -12.7058 -12.4629 -12.2984 -12.1963 -11.7105 -10.7145 -10.5656 -10.5509 -10.4771 -10.3634 -10.3236 -10.2837 -10.0602 2.5553 3.9367 4.0711 4.2784 4.7871 5.1916 5.9774 6.2931 7.2389 7.3186 7.9805 8.2117 8.6490 8.8148 8.9277 8.9929 9.2608 9.9851 10.4038 20.6647 21.4185 21.6449 22.4770 22.7974 23.1911 23.5878 23.7975 24.1033 24.5661 24.8680 25.1308 25.7686 26.0133 26.2567 26.5401 26.6570 27.0563 27.1641 27.7144 28.2838 28.4117 29.2285 29.4304 29.8002 30.0526 30.3848 30.5826 30.9924 31.3122 31.7879 32.1222 32.2506 32.4842 32.7607 33.2150 33.4092 33.9004 34.2972 35.5713 36.2347 37.3677 37.8424 38.2975 39.2305 39.3711 45.8261 46.7860 46.9448 47.1425 47.8214 47.8641 47.9237 47.9315 47.9813 48.0058 48.0837 48.1089 48.1955 48.2664 48.2826 48.4527 48.4706 48.5259 48.5626 48.6783 48.9227 49.2892 49.7663 49.8065 50.6293 51.2351 51.5752 52.1191 52.9776 53.2774 53.4532 53.7251 54.0582 54.4910 55.0032 67.0400 67.8060 68.5483 68.6038 69.0322 69.3539 69.7123 69.8813 71.9574 72.5242 73.0530 73.3928 73.7411 74.1702 74.4527 74.6573 75.4619 78.2397 78.9039 685.7425 689.5574 691.3300 692.1034 693.1576 694.9519 695.4061 695.9249 698.1881 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 -0.887199 0.477952 0.479137 0.506736 0.456791 0.478257 -0.880873 0.475357 -0.907177 0.506010 0.479513 0.501288 -0.926123 0.459380 -0.907383 0.476263 -0.887780 0.476764 -0.891610 0.484538 0.484801 -0.888257 0.474036 0.474416 -0.924223 0.466087 0.468530 0.474768 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 8.8872 0.5220 0.5209 0.4933 0.5432 0.5217 8.8809 0.5246 8.9072 0.4940 0.5205 0.4987 8.9261 0.5406 8.9074 0.5237 8.8878 0.5232 8.8916 0.5155 0.5152 8.8883 0.5260 0.5256 8.9242 0.5339 0.5315 0.5252 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 -0.8872 0.4780 0.4791 0.5067 0.4568 0.4783 -0.8809 0.4754 -0.9072 0.5060 0.4795 0.5013 -0.9261 0.4594 -0.9074 0.4763 -0.8878 0.4768 -0.8916 0.4845 0.4848 -0.8883 0.4740 0.4744 -0.9242 0.4661 0.4685 0.4748 1.7073 0.7897 0.7567 0.7689 0.8104 0.7898 1.7116 0.7868 1.6746 0.7705 0.7565 0.7758 1.6275 0.8078 1.6605 0.8008 1.7090 0.7585 1.7127 0.7519 0.7861 1.7029 0.7610 0.7930 1.6474 0.8017 0.8050 0.7598 1.7073 0.7897 0.7567 0.7689 0.8104 0.7898 1.7116 0.7868 1.6746 0.7705 0.7565 0.7758 1.6275 0.8078 1.6605 0.8008 1.7090 0.7585 1.7127 0.7519 0.7861 1.7029 0.7610 0.7930 1.6474 0.8017 0.8050 0.7598 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.6526 0.7549 0.1386 0.1284 0.1338 0.5150 0.2519 0.7020 0.1085 0.6470 0.6807 0.7545 0.1129 0.1024 0.5689 0.5288 0.1997 0.2476 0.6959 0.1863 0.1132 0.6131 0.7594 0.7570 0.1569 0.7492 0.6254 0.7594 0.6594 0.1419 0.6882 0.6627 0 1 0 2 0 5 0 23 1 6 3 8 3 14 4 12 4 21 5 16 6 7 6 10 6 25 7 18 8 9 8 11 9 18 11 24 12 13 12 15 13 16 14 15 14 27 16 17 16 20 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.011501983 -686.980465616847 -3.47206 0.01761 -3.45446 -1.29445 0.48710 -0.80735 0.50734 0.45233 0.95967 3.67506 9.34126 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:-2.1606,-1.2343,-.6813;-2.4279,-.3566,-.3354;-2.9745,-1.706,-.8839;2.072,1.0505,.5616;1.1953,-1.5167,-1.41;-1.073,-1.8147,.5774;-2.4067,1.2792,.3582;-1.8788,1.1316,1.1629;1.3003,1.7235,.7731;.6728,1.2768,1.4352;-3.2026,1.742,.6436;.7347,1.8574,-.0883;1.7208,-1.9522,-.7161;1.0751,-2.0804,.0038;3.1118,.0776,.265;2.6377,-.708,-.1241;-.3457,-1.9298,1.2283;-.5992,-2.6811,1.7764;-.4323,.5447,2.2605;-.3399,.5835,3.2186;-.3841,-.4099,2.0072;-.1055,-.497,-2.3564;-.294,-.6058,-3.2944;-.8989,-.8306,-1.8876;-.2041,2.0111,-1.237;-1.0652,1.93,-.7838;-.1276,1.1702,-1.74;3.6593,.4252,-.4466; 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 640.5234563881 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 2.440e-02 Time for diagonalization 0.012 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.050 sec Total time needed 0.070 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:-2.1606,-1.2343,-.6813;-2.4279,-.3566,-.3354;-2.9745,-1.706,-.8839;2.072,1.0505,.5616;1.1953,-1.5167,-1.41;-1.073,-1.8147,.5774;-2.4067,1.2792,.3582;-1.8788,1.1316,1.1629;1.3003,1.7235,.7731;.6728,1.2768,1.4352;-3.2026,1.742,.6436;.7347,1.8574,-.0883;1.7208,-1.9522,-.7161;1.0751,-2.0804,.0038;3.1118,.0776,.265;2.6377,-.708,-.1241;-.3457,-1.9298,1.2283;-.5992,-2.6811,1.7764;-.4323,.5447,2.2605;-.3399,.5835,3.2186;-.3841,-.4099,2.0072;-.1055,-.497,-2.3564;-.294,-.6058,-3.2944;-.8989,-.8306,-1.8876;-.2041,2.0111,-1.237;-1.0652,1.93,-.7838;-.1276,1.1702,-1.74;3.6593,.4252,-.4466; 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 1975 GEPOL Volume 1038.8298 GEPOL Surface-area 802.6009 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -687.05587676 640.52345639 -1327.57933315 -2208.55101203 880.97167888 -0.13944559 -1369.63583460 682.57995784 2.00655735 45.000046459160 45.000046459160 90.000092918321 -45.129188778494 -4.031136711987 -49.160325490481 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 -531.4361 -530.7847 -530.6800 -530.6293 -530.6236 -530.5480 -530.5400 -530.4321 -530.1468 -31.9183 -30.9257 -30.7101 -30.6452 -30.4845 -30.3980 -30.2649 -30.0185 -29.8653 -17.2430 -17.0236 -16.8543 -16.5490 -16.4477 -16.3006 -16.2654 -16.0886 -16.0252 -15.8279 -13.7726 -13.4995 -13.0950 -12.7824 -12.7083 -12.4661 -12.2976 -12.2042 -11.7154 -10.7107 -10.5678 -10.5502 -10.4775 -10.3708 -10.3269 -10.2878 -10.0536 2.5529 3.9371 4.0720 4.2709 4.7912 5.1892 5.9742 6.3052 7.2298 7.3104 7.9809 8.2201 8.6495 8.8167 8.9328 8.9970 9.2616 9.9673 10.3737 20.6647 21.4178 21.6497 22.4627 22.7737 23.1916 23.5905 23.7912 24.0844 24.5715 24.8694 25.1328 25.7739 26.0212 26.2675 26.5351 26.6623 27.0453 27.1691 27.7151 28.3079 28.4345 29.2299 29.4268 29.7850 30.0981 30.4054 30.6025 30.9866 31.3103 31.7787 32.1258 32.2589 32.4789 32.7400 33.2180 33.4045 33.9247 34.3026 35.5604 36.2269 37.3719 37.8758 38.2989 39.2292 39.3789 45.8139 46.7931 46.9484 47.1515 47.8151 47.8652 47.9155 47.9217 47.9742 48.0018 48.0800 48.1050 48.1994 48.2650 48.2793 48.4434 48.4661 48.5248 48.5588 48.6991 48.9415 49.2754 49.7473 49.7832 50.6401 51.2280 51.5736 52.1176 52.9826 53.2655 53.4542 53.7189 54.0352 54.4664 54.9974 67.0174 67.8452 68.5860 68.6111 69.0791 69.3446 69.7336 69.8784 71.9461 72.4982 73.0346 73.3635 73.7491 74.1897 74.4465 74.6400 75.4600 78.1317 78.8547 685.7281 689.5774 691.3504 692.0905 693.1836 694.9534 695.4314 695.9221 698.1757 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 -0.887243 0.478121 0.479162 0.506960 0.456932 0.478370 -0.880702 0.475344 -0.907384 0.506027 0.479700 0.500749 -0.927160 0.458881 -0.907082 0.476037 -0.887841 0.476858 -0.891674 0.484342 0.484636 -0.888329 0.474217 0.474814 -0.923539 0.466202 0.468827 0.474774 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 8.8872 0.5219 0.5208 0.4930 0.5431 0.5216 8.8807 0.5247 8.9074 0.4940 0.5203 0.4993 8.9272 0.5411 8.9071 0.5240 8.8878 0.5231 8.8917 0.5157 0.5154 8.8883 0.5258 0.5252 8.9235 0.5338 0.5312 0.5252 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 -0.8872 0.4781 0.4792 0.5070 0.4569 0.4784 -0.8807 0.4753 -0.9074 0.5060 0.4797 0.5007 -0.9272 0.4589 -0.9071 0.4760 -0.8878 0.4769 -0.8917 0.4843 0.4846 -0.8883 0.4742 0.4748 -0.9235 0.4662 0.4688 0.4748 1.7077 0.7896 0.7567 0.7686 0.8105 0.7895 1.7119 0.7867 1.6748 0.7705 0.7563 0.7760 1.6263 0.8082 1.6610 0.8012 1.7090 0.7584 1.7123 0.7521 0.7862 1.7037 0.7608 0.7926 1.6485 0.8014 0.8046 0.7597 1.7077 0.7896 0.7567 0.7686 0.8105 0.7895 1.7119 0.7867 1.6748 0.7705 0.7563 0.7760 1.6263 0.8082 1.6610 0.8012 1.7090 0.7584 1.7123 0.7521 0.7862 1.7037 0.7608 0.7926 1.6485 0.8014 0.8046 0.7597 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.6517 0.7549 0.1387 0.1293 0.1346 0.5151 0.2517 0.7004 0.1104 0.6467 0.6811 0.7543 0.1122 0.1020 0.5693 0.5280 0.1993 0.2484 0.6961 0.1864 0.1136 0.6134 0.7593 0.7569 0.1568 0.7494 0.6257 0.7592 0.6580 0.1421 0.6887 0.6624 0 1 0 2 0 5 0 23 1 6 3 8 3 14 4 12 4 21 5 16 6 7 6 10 6 25 7 18 8 9 8 11 9 18 11 24 12 13 12 15 13 16 14 15 14 27 16 17 16 20 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.011509990 -686.980486284569 -3.49733 0.01357 -3.48376 -1.31573 0.49203 -0.82370 0.50940 0.44691 0.95631 3.70535 9.41824 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:-2.1561,-1.2326,-.6827;-2.4236,-.3549,-.3364;-2.9701,-1.7032,-.8881;2.07,1.0484,.5535;1.1902,-1.5158,-1.407;-1.0745,-1.815,.5794;-2.4074,1.2779,.3579;-1.8801,1.1313,1.1631;1.3017,1.7229,.773;.6749,1.275,1.4348;-3.207,1.7336,.6436;.7334,1.8634,-.0858;1.7167,-1.9524,-.7139;1.0708,-2.0817,.0056;3.1121,.0791,.2587;2.6373,-.7087,-.1246;-.3479,-1.9308,1.2311;-.6025,-2.682,1.7784;-.4314,.5445,2.2616;-.34,.583,3.2198;-.387,-.4104,2.0091;-.1009,-.4959,-2.3526;-.2866,-.6071,-3.2908;-.8959,-.8285,-1.8853;-.2029,2.0127,-1.2358;-1.065,1.931,-.7847;-.1235,1.1706,-1.7367;3.6543,.4256,-.4581; 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 640.6969104587 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 2.432e-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 0.018 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:-2.1561,-1.2326,-.6827;-2.4236,-.3549,-.3364;-2.9701,-1.7032,-.8881;2.07,1.0484,.5535;1.1902,-1.5158,-1.407;-1.0745,-1.815,.5794;-2.4074,1.2779,.3579;-1.8801,1.1313,1.1631;1.3017,1.7229,.773;.6749,1.275,1.4348;-3.207,1.7336,.6436;.7334,1.8634,-.0858;1.7167,-1.9524,-.7139;1.0708,-2.0817,.0056;3.1121,.0791,.2587;2.6373,-.7087,-.1246;-.3479,-1.9308,1.2311;-.6025,-2.682,1.7784;-.4314,.5445,2.2616;-.34,.583,3.2198;-.387,-.4104,2.0091;-.1009,-.4959,-2.3526;-.2866,-.6071,-3.2908;-.8959,-.8285,-1.8853;-.2029,2.0127,-1.2358;-1.065,1.931,-.7847;-.1235,1.1706,-1.7367;3.6543,.4256,-.4581; 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 1977 GEPOL Volume 1038.7200 GEPOL Surface-area 802.4399 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -687.05588433 640.69691046 -1327.75279478 -2208.88931169 881.13651691 -0.13958326 -1369.63312287 682.57723854 2.00656138 45.000045278107 45.000045278107 90.000090556213 -45.129166866230 -4.031231489051 -49.160398355281 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 -531.4239 -530.7810 -530.6806 -530.6303 -530.6203 -530.5579 -530.5403 -530.4348 -530.1320 -31.9142 -30.9271 -30.7104 -30.6453 -30.4873 -30.3967 -30.2651 -30.0189 -29.8578 -17.2404 -17.0192 -16.8542 -16.5486 -16.4486 -16.2997 -16.2666 -16.0889 -16.0251 -15.8192 -13.7736 -13.5001 -13.0958 -12.7828 -12.7094 -12.4672 -12.2969 -12.2045 -11.7141 -10.7082 -10.5690 -10.5519 -10.4790 -10.3707 -10.3274 -10.2868 -10.0465 2.5541 3.9386 4.0739 4.2703 4.7918 5.1907 5.9743 6.3125 7.2307 7.3092 7.9831 8.2275 8.6553 8.8240 8.9376 9.0017 9.2671 9.9713 10.3811 20.6625 21.4226 21.6356 22.4705 22.7634 23.1858 23.5895 23.7895 24.0897 24.5831 24.8690 25.1351 25.7779 26.0152 26.2629 26.5369 26.6642 27.0386 27.1736 27.7119 28.3082 28.4492 29.2333 29.4255 29.7806 30.1219 30.4146 30.6187 30.9869 31.3146 31.7736 32.1263 32.2621 32.4876 32.7354 33.2262 33.4011 33.9335 34.3122 35.5741 36.2328 37.3633 37.8882 38.3088 39.2276 39.3781 45.8319 46.7981 46.9432 47.1524 47.8136 47.8667 47.9138 47.9202 47.9756 47.9994 48.0799 48.1054 48.1994 48.2635 48.2832 48.4423 48.4653 48.5243 48.5605 48.7093 48.9309 49.2807 49.7502 49.7899 50.6437 51.2352 51.5668 52.1163 52.9711 53.2629 53.4532 53.7277 54.0438 54.4635 54.9878 67.0118 67.8679 68.6077 68.6135 69.0891 69.3382 69.7514 69.8756 71.9560 72.5099 73.0423 73.3739 73.7591 74.2050 74.4527 74.6485 75.4569 78.1518 78.8721 685.7316 689.5896 691.3630 692.0862 693.2199 694.9585 695.4592 695.9265 698.1929 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 -0.887337 0.478237 0.479200 0.506806 0.456908 0.478385 -0.880521 0.475290 -0.907262 0.505882 0.479716 0.500726 -0.927468 0.458621 -0.907108 0.476089 -0.887801 0.476803 -0.891705 0.484248 0.484559 -0.888337 0.474279 0.475040 -0.923417 0.466304 0.468918 0.474942 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 8.8873 0.5218 0.5208 0.4932 0.5431 0.5216 8.8805 0.5247 8.9073 0.4941 0.5203 0.4993 8.9275 0.5414 8.9071 0.5239 8.8878 0.5232 8.8917 0.5158 0.5154 8.8883 0.5257 0.5250 8.9234 0.5337 0.5311 0.5251 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 -0.8873 0.4782 0.4792 0.5068 0.4569 0.4784 -0.8805 0.4753 -0.9073 0.5059 0.4797 0.5007 -0.9275 0.4586 -0.9071 0.4761 -0.8878 0.4768 -0.8917 0.4842 0.4846 -0.8883 0.4743 0.4750 -0.9234 0.4663 0.4689 0.4749 1.7078 0.7895 0.7567 0.7687 0.8107 0.7895 1.7121 0.7868 1.6748 0.7707 0.7563 0.7760 1.6260 0.8085 1.6611 0.8012 1.7091 0.7585 1.7121 0.7522 0.7863 1.7041 0.7608 0.7924 1.6488 0.8012 0.8045 0.7596 1.7078 0.7895 0.7567 0.7687 0.8107 0.7895 1.7121 0.7868 1.6748 0.7707 0.7563 0.7760 1.6260 0.8085 1.6611 0.8012 1.7091 0.7585 1.7121 0.7522 0.7863 1.7041 0.7608 0.7924 1.6488 0.8012 0.8045 0.7596 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.6511 0.7549 0.1387 0.1299 0.1351 0.5148 0.2520 0.6995 0.1114 0.6466 0.6813 0.7543 0.1117 0.1018 0.5697 0.5280 0.1991 0.2485 0.6963 0.1864 0.1137 0.6134 0.7592 0.7570 0.1568 0.7495 0.6258 0.7592 0.6572 0.1421 0.6890 0.6622 0 1 0 2 0 5 0 23 1 6 3 8 3 14 4 12 4 21 5 16 6 7 6 10 6 25 7 18 8 9 8 11 9 18 11 24 12 13 12 15 13 16 14 15 14 27 16 17 16 20 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.011517220 -686.980432021761 -3.51243 0.01197 -3.50045 -1.32292 0.49425 -0.82867 0.50202 0.44307 0.94509 3.71928 9.45367 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:-2.1511,-1.2304,-.6849;-2.4186,-.3529,-.3373;-2.9652,-1.7002,-.8933;2.0683,1.0468,.5478;1.1843,-1.5163,-1.4029;-1.0756,-1.8164,.5799;-2.4093,1.2752,.3578;-1.8834,1.1281,1.1639;1.3027,1.7221,.7729;.6766,1.2741,1.4348;-3.2104,1.7263,.6427;.7338,1.8684,-.0837;1.7118,-1.9552,-.7111;1.0698,-2.0808,.0117;3.1097,.0791,.2504;2.6325,-.7071,-.1332;-.3518,-1.9322,1.2346;-.6084,-2.6829,1.7806;-.4317,.5442,2.2619;-.3409,.5841,3.2203;-.3828,-.4107,2.0106;-.0959,-.495,-2.3484;-.2787,-.6083,-3.2868;-.8919,-.8269,-1.8825;-.2003,2.0139,-1.2331;-1.0635,1.9346,-.7836;-.1206,1.1714,-1.7335;3.6496,.4274,-.4682; 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 640.9548983378 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 2.421e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.011 sec Total time needed 0.020 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:-2.1511,-1.2304,-.6849;-2.4186,-.3529,-.3373;-2.9652,-1.7002,-.8933;2.0683,1.0468,.5478;1.1843,-1.5163,-1.4029;-1.0756,-1.8164,.5799;-2.4093,1.2752,.3578;-1.8834,1.1281,1.1639;1.3027,1.7221,.7729;.6766,1.2741,1.4348;-3.2104,1.7263,.6427;.7338,1.8684,-.0837;1.7118,-1.9552,-.7111;1.0698,-2.0808,.0117;3.1097,.0791,.2504;2.6325,-.7071,-.1332;-.3518,-1.9322,1.2346;-.6084,-2.6829,1.7806;-.4317,.5442,2.2619;-.3409,.5841,3.2203;-.3828,-.4107,2.0106;-.0959,-.495,-2.3484;-.2787,-.6083,-3.2868;-.8919,-.8269,-1.8825;-.2003,2.0139,-1.2331;-1.0635,1.9346,-.7836;-.1206,1.1714,-1.7335;3.6496,.4274,-.4682; 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 1975 GEPOL Volume 1038.3884 GEPOL Surface-area 802.0463 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -687.05605305 640.95489834 -1328.01095139 -2209.39733465 881.38638326 -0.13961610 -1369.64184173 682.58578868 2.00654901 45.000048072645 45.000048072645 90.000096145290 -45.130013210242 -4.031418773507 -49.161431983749 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 -531.4243 -530.7798 -530.6818 -530.6300 -530.6181 -530.5566 -530.5413 -530.4392 -530.1317 -31.9197 -30.9306 -30.7116 -30.6465 -30.4926 -30.3955 -30.2670 -30.0201 -29.8544 -17.2442 -17.0277 -16.8577 -16.5497 -16.4559 -16.2956 -16.2720 -16.0915 -16.0308 -15.8237 -13.7741 -13.4985 -13.0968 -12.7855 -12.7065 -12.4677 -12.2974 -12.2070 -11.7123 -10.7089 -10.5705 -10.5519 -10.4798 -10.3704 -10.3255 -10.2874 -10.0459 2.5571 3.9414 4.0762 4.2721 4.7924 5.1938 5.9757 6.3194 7.2305 7.3137 7.9861 8.2347 8.6657 8.8343 8.9417 9.0101 9.2787 9.9826 10.3971 20.6632 21.4206 21.6179 22.4700 22.7582 23.1815 23.5908 23.7928 24.0897 24.5919 24.8742 25.1339 25.7760 26.0022 26.2546 26.5397 26.6632 27.0399 27.1733 27.7122 28.3094 28.4534 29.2359 29.4153 29.7823 30.1319 30.4269 30.6370 30.9784 31.3160 31.7772 32.1354 32.2702 32.4880 32.7371 33.2409 33.4007 33.9384 34.3216 35.5865 36.2411 37.3489 37.9076 38.3197 39.2314 39.3719 45.8406 46.7930 46.9453 47.1513 47.8152 47.8682 47.9122 47.9243 47.9778 47.9929 48.0788 48.1070 48.1995 48.2606 48.2858 48.4408 48.4660 48.5246 48.5621 48.7093 48.9262 49.2903 49.7569 49.7946 50.6467 51.2457 51.5604 52.1132 52.9623 53.2597 53.4527 53.7305 54.0569 54.4599 54.9762 67.0174 67.8986 68.5940 68.6489 69.0995 69.3421 69.7752 69.8849 71.9687 72.5242 73.0658 73.3848 73.7824 74.2429 74.4463 74.6603 75.4727 78.2028 78.9265 685.7388 689.5997 691.3766 692.0811 693.2588 694.9570 695.4864 695.9496 698.1994 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 -0.887577 0.478457 0.479237 0.506762 0.457130 0.478362 -0.880471 0.475285 -0.907527 0.505814 0.479695 0.500979 -0.928083 0.458547 -0.906979 0.476064 -0.887967 0.476768 -0.891688 0.484145 0.484569 -0.888496 0.474363 0.475371 -0.923221 0.466417 0.469082 0.474963 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 8.8876 0.5215 0.5208 0.4932 0.5429 0.5216 8.8805 0.5247 8.9075 0.4942 0.5203 0.4990 8.9281 0.5415 8.9070 0.5239 8.8880 0.5232 8.8917 0.5159 0.5154 8.8885 0.5256 0.5246 8.9232 0.5336 0.5309 0.5250 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 -0.8876 0.4785 0.4792 0.5068 0.4571 0.4784 -0.8805 0.4753 -0.9075 0.5058 0.4797 0.5010 -0.9281 0.4585 -0.9070 0.4761 -0.8880 0.4768 -0.8917 0.4841 0.4846 -0.8885 0.4744 0.4754 -0.9232 0.4664 0.4691 0.4750 1.7077 0.7894 0.7567 0.7687 0.8107 0.7895 1.7122 0.7868 1.6742 0.7709 0.7563 0.7758 1.6253 0.8086 1.6612 0.8012 1.7087 0.7585 1.7122 0.7523 0.7862 1.7043 0.7607 0.7921 1.6490 0.8010 0.8044 0.7596 1.7077 0.7894 0.7567 0.7687 0.8107 0.7895 1.7122 0.7868 1.6742 0.7709 0.7563 0.7758 1.6253 0.8086 1.6612 0.8012 1.7087 0.7585 1.7122 0.7523 0.7862 1.7043 0.7607 0.7921 1.6490 0.8010 0.8044 0.7596 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.6501 0.7548 0.1388 0.1307 0.1360 0.5143 0.2525 0.6982 0.1126 0.6466 0.6815 0.7543 0.1109 0.1018 0.5699 0.5278 0.1990 0.2486 0.6964 0.1867 0.1137 0.6131 0.7592 0.7570 0.1565 0.7496 0.6259 0.7591 0.6561 0.1421 0.6895 0.6619 0 1 0 2 0 5 0 23 1 6 3 8 3 14 4 12 4 21 5 16 6 7 6 10 6 25 7 18 8 9 8 11 9 18 11 24 12 13 12 15 13 16 14 15 14 27 16 17 16 20 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.011526799 -686.980539408477 -3.51290 0.00961 -3.50330 -1.31279 0.49783 -0.81496 0.49443 0.43905 0.93348 3.71600 9.44532 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:-2.1423,-1.2266,-.6883;-2.4101,-.3491,-.3395;-2.9558,-1.6945,-.9034;2.0684,1.0471,.5413;1.1765,-1.5154,-1.3974;-1.0778,-1.8167,.583;-2.4115,1.2713,.3579;-1.8862,1.126,1.1648;1.3044,1.7216,.7736;.6804,1.2715,1.4353;-3.2205,1.7073,.6431;.7341,1.8739,-.0807;1.7044,-1.9579,-.7074;1.0661,-2.0825,.0182;3.1076,.0819,.2338;2.6286,-.7112,-.1346;-.3574,-1.9345,1.2411;-.6177,-2.6845,1.7854;-.4312,.5447,2.2637;-.3411,.5854,3.2222;-.3863,-.4108,2.0136;-.0864,-.4926,-2.3409;-.2633,-.6109,-3.2799;-.8851,-.8223,-1.8775;-.1971,2.0176,-1.2298;-1.0618,1.94,-.7838;-.1152,1.1748,-1.7298;3.635,.427,-.4966; 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 641.2771864821 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 2.413e-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 0.008 sec Total time needed 0.027 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:-2.1423,-1.2266,-.6883;-2.4101,-.3491,-.3395;-2.9558,-1.6945,-.9034;2.0684,1.0471,.5413;1.1765,-1.5154,-1.3974;-1.0778,-1.8167,.583;-2.4115,1.2713,.3579;-1.8862,1.126,1.1648;1.3044,1.7216,.7736;.6804,1.2715,1.4353;-3.2205,1.7073,.6431;.7341,1.8739,-.0807;1.7044,-1.9579,-.7074;1.0661,-2.0825,.0182;3.1076,.0819,.2338;2.6286,-.7112,-.1346;-.3574,-1.9345,1.2411;-.6177,-2.6845,1.7854;-.4312,.5447,2.2637;-.3411,.5854,3.2222;-.3863,-.4108,2.0136;-.0864,-.4926,-2.3409;-.2633,-.6109,-3.2799;-.8851,-.8223,-1.8775;-.1971,2.0176,-1.2298;-1.0618,1.94,-.7838;-.1152,1.1748,-1.7298;3.635,.427,-.4966; 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 1973 GEPOL Volume 1038.1596 GEPOL Surface-area 801.7024 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -687.05616820 641.27718648 -1328.33335469 -2210.03194797 881.69859328 -0.13967231 -1369.64251575 682.58634755 2.00654836 45.000049671539 45.000049671539 90.000099343077 -45.130272697011 -4.031605809263 -49.161878506274 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 -531.4159 -530.7764 -530.6834 -530.6305 -530.6117 -530.5585 -530.5421 -530.4467 -530.1224 -31.9196 -30.9323 -30.7123 -30.6432 -30.4932 -30.3931 -30.2675 -30.0207 -29.8453 -17.2442 -17.0322 -16.8611 -16.5523 -16.4596 -16.2915 -16.2754 -16.0950 -16.0369 -15.8284 -13.7736 -13.4970 -13.0955 -12.7864 -12.7026 -12.4652 -12.2958 -12.2060 -11.7081 -10.7055 -10.5711 -10.5501 -10.4789 -10.3728 -10.3246 -10.2872 -10.0376 2.5597 3.9437 4.0792 4.2706 4.7947 5.1965 5.9742 6.3312 7.2278 7.3151 7.9910 8.2460 8.6724 8.8509 8.9485 9.0223 9.2882 9.9938 10.4101 20.6561 21.4245 21.5988 22.4812 22.7517 23.1783 23.5891 23.7901 24.0925 24.5985 24.8675 25.1325 25.7740 25.9841 26.2453 26.5397 26.6543 27.0272 27.1738 27.6966 28.3027 28.4689 29.2361 29.3981 29.7775 30.1673 30.4458 30.6732 30.9732 31.3147 31.7719 32.1373 32.2792 32.4986 32.7332 33.2574 33.3895 33.9581 34.3412 35.6075 36.2473 37.3309 37.9372 38.3362 39.2263 39.3755 45.8513 46.7923 46.9490 47.1602 47.8162 47.8707 47.9094 47.9257 47.9832 47.9910 48.0785 48.1129 48.2002 48.2589 48.2927 48.4361 48.4705 48.5258 48.5675 48.7101 48.9213 49.2966 49.7655 49.7989 50.6492 51.2535 51.5558 52.1109 52.9491 53.2561 53.4546 53.7340 54.0641 54.4476 54.9550 67.0114 67.9309 68.5693 68.6935 69.0951 69.3272 69.8124 69.8856 71.9903 72.5415 73.0881 73.4124 73.8125 74.2921 74.4447 74.6855 75.4659 78.2386 78.9911 685.7429 689.6165 691.3995 692.0726 693.3145 694.9586 695.5274 695.9462 698.2066 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 -0.888040 0.478802 0.479262 0.506815 0.457385 0.478309 -0.880300 0.475171 -0.907584 0.505646 0.479837 0.501266 -0.928935 0.458400 -0.907197 0.476115 -0.888082 0.476696 -0.891772 0.483985 0.484428 -0.888759 0.474471 0.475880 -0.922707 0.466590 0.469348 0.474971 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 8.8880 0.5212 0.5207 0.4932 0.5426 0.5217 8.8803 0.5248 8.9076 0.4944 0.5202 0.4987 8.9289 0.5416 8.9072 0.5239 8.8881 0.5233 8.8918 0.5160 0.5156 8.8888 0.5255 0.5241 8.9227 0.5334 0.5307 0.5250 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 -0.8880 0.4788 0.4793 0.5068 0.4574 0.4783 -0.8803 0.4752 -0.9076 0.5056 0.4798 0.5013 -0.9289 0.4584 -0.9072 0.4761 -0.8881 0.4767 -0.8918 0.4840 0.4844 -0.8888 0.4745 0.4759 -0.9227 0.4666 0.4693 0.4750 1.7076 0.7892 0.7566 0.7685 0.8109 0.7896 1.7124 0.7869 1.6741 0.7712 0.7562 0.7754 1.6245 0.8088 1.6609 0.8013 1.7084 0.7586 1.7118 0.7524 0.7864 1.7048 0.7606 0.7917 1.6495 0.8005 0.8041 0.7596 1.7076 0.7892 0.7566 0.7685 0.8109 0.7896 1.7124 0.7869 1.6741 0.7712 0.7562 0.7754 1.6245 0.8088 1.6609 0.8013 1.7084 0.7586 1.7118 0.7524 0.7864 1.7048 0.7606 0.7917 1.6495 0.8005 0.8041 0.7596 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.6482 0.7548 0.1388 0.1321 0.1376 0.5140 0.2526 0.6961 0.1148 0.6465 0.6818 0.7542 0.1094 0.1016 0.5705 0.5275 0.1986 0.2486 0.6967 0.1873 0.1134 0.6125 0.7592 0.7570 0.1565 0.7497 0.6261 0.7590 0.6542 0.1421 0.6905 0.6616 0 1 0 2 0 5 0 23 1 6 3 8 3 14 4 12 4 21 5 16 6 7 6 10 6 25 7 18 8 9 8 11 9 18 11 24 12 13 12 15 13 16 14 15 14 27 16 17 16 20 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.011539076 -686.980565200329 -3.53006 0.00398 -3.52608 -1.32212 0.50352 -0.81861 0.48538 0.43203 0.91741 3.73430 9.49184 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:-2.1272,-1.2198,-.6934;-2.396,-.3431,-.3407;-2.9395,-1.6828,-.9236;2.0692,1.0452,.5318;1.1618,-1.5183,-1.3866;-1.0796,-1.8168,.5882;-2.4137,1.266,.3584;-1.8899,1.1243,1.1666;1.3086,1.7205,.7754;.6869,1.269,1.4371;-3.2413,1.6692,.6451;.7346,1.8804,-.076;1.6926,-1.9643,-.7;1.0598,-2.0885,.0301;3.1044,.0833,.2046;2.6202,-.7131,-.1504;-.367,-1.9384,1.2542;-.6367,-2.6872,1.7963;-.4298,.5452,2.267;-.3421,.5886,3.2255;-.3919,-.4115,2.0207;-.0696,-.4868,-2.3278;-.233,-.6171,-3.268;-.874,-.8134,-1.8699;-.1926,2.0272,-1.2261;-1.0603,1.9505,-.787;-.1057,1.1834,-1.7237;3.611,.429,-.5403; 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 641.6518010717 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 2.411e-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 0.013 sec Total time needed 0.019 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:-2.1272,-1.2198,-.6934;-2.396,-.3431,-.3407;-2.9395,-1.6828,-.9236;2.0692,1.0452,.5318;1.1618,-1.5183,-1.3866;-1.0796,-1.8168,.5882;-2.4137,1.266,.3584;-1.8899,1.1243,1.1666;1.3086,1.7205,.7754;.6869,1.269,1.4371;-3.2413,1.6692,.6451;.7346,1.8804,-.076;1.6926,-1.9643,-.7;1.0598,-2.0885,.0301;3.1044,.0833,.2046;2.6202,-.7131,-.1504;-.367,-1.9384,1.2542;-.6367,-2.6872,1.7963;-.4298,.5452,2.267;-.3421,.5886,3.2255;-.3919,-.4115,2.0207;-.0696,-.4868,-2.3278;-.233,-.6171,-3.268;-.874,-.8134,-1.8699;-.1926,2.0272,-1.2261;-1.0603,1.9505,-.787;-.1057,1.1834,-1.7237;3.611,.429,-.5403; 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 1970 GEPOL Volume 1037.9134 GEPOL Surface-area 801.1680 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -687.05629494 641.65180107 -1328.70809601 -2210.77152821 882.06343220 -0.13999294 -1369.63843465 682.58213971 2.00655475 45.000052044598 45.000052044598 90.000104089196 -45.129681194506 -4.031756564629 -49.161437759135 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 -531.4173 -530.7687 -530.6973 -530.6291 -530.6098 -530.5562 -530.5456 -530.4634 -530.1124 -31.9169 -30.9316 -30.7118 -30.6408 -30.4919 -30.3887 -30.2671 -30.0224 -29.8326 -17.2410 -17.0261 -16.8595 -16.5535 -16.4571 -16.2883 -16.2765 -16.0990 -16.0437 -15.8303 -13.7727 -13.4944 -13.0969 -12.7859 -12.7018 -12.4642 -12.2935 -12.2093 -11.7066 -10.6998 -10.5718 -10.5474 -10.4774 -10.3812 -10.3230 -10.2856 -10.0310 2.5595 3.9435 4.0830 4.2619 4.8000 5.1952 5.9621 6.3440 7.2163 7.3089 7.9949 8.2538 8.6799 8.8704 8.9563 9.0381 9.3095 9.9917 10.4078 20.6606 21.4294 21.5690 22.4907 22.7412 23.1721 23.5883 23.7842 24.0916 24.6208 24.8597 25.1342 25.7653 25.9575 26.2373 26.5332 26.6353 27.0026 27.1719 27.6816 28.3022 28.4903 29.2306 29.3698 29.7685 30.2155 30.4675 30.7346 30.9499 31.3200 31.7614 32.1321 32.2907 32.5051 32.7183 33.2834 33.3869 33.9843 34.3590 35.6221 36.2472 37.3015 37.9803 38.3546 39.2188 39.3734 45.8665 46.7927 46.9489 47.1656 47.8155 47.8758 47.9044 47.9241 47.9900 47.9947 48.0772 48.1170 48.2029 48.2591 48.3044 48.4242 48.4747 48.5318 48.5759 48.7163 48.9099 49.3027 49.7597 49.7936 50.6582 51.2607 51.5459 52.0989 52.9275 53.2437 53.4518 53.7300 54.0625 54.4124 54.9202 66.9680 67.9751 68.5205 68.7559 69.1203 69.3246 69.8626 69.8860 71.9918 72.5348 73.0846 73.4147 73.8386 74.3395 74.4442 74.7074 75.5192 78.2022 79.0119 685.7404 689.6345 691.4248 692.0466 693.3979 694.9510 695.5807 695.9692 698.2018 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 -0.888643 0.479180 0.479244 0.506845 0.457829 0.478223 -0.880238 0.475072 -0.907624 0.505507 0.480119 0.501371 -0.929938 0.458044 -0.907272 0.476053 -0.888355 0.476666 -0.891855 0.483681 0.484174 -0.889218 0.474564 0.476587 -0.921582 0.466922 0.469765 0.474881 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 8.8886 0.5208 0.5208 0.4932 0.5422 0.5218 8.8802 0.5249 8.9076 0.4945 0.5199 0.4986 8.9299 0.5420 8.9073 0.5239 8.8884 0.5233 8.8919 0.5163 0.5158 8.8892 0.5254 0.5234 8.9216 0.5331 0.5302 0.5251 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 -0.8886 0.4792 0.4792 0.5068 0.4578 0.4782 -0.8802 0.4751 -0.9076 0.5055 0.4801 0.5014 -0.9299 0.4580 -0.9073 0.4761 -0.8884 0.4767 -0.8919 0.4837 0.4842 -0.8892 0.4746 0.4766 -0.9216 0.4669 0.4698 0.4749 1.7074 0.7891 0.7567 0.7684 0.8111 0.7896 1.7124 0.7870 1.6741 0.7715 0.7559 0.7752 1.6234 0.8092 1.6608 0.8014 1.7078 0.7587 1.7114 0.7527 0.7867 1.7052 0.7606 0.7911 1.6511 0.7998 0.8036 0.7597 1.7074 0.7891 0.7567 0.7684 0.8111 0.7896 1.7124 0.7870 1.6741 0.7715 0.7559 0.7752 1.6234 0.8092 1.6608 0.8014 1.7078 0.7587 1.7114 0.7527 0.7867 1.7052 0.7606 0.7911 1.6511 0.7998 0.8036 0.7597 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.6455 0.7548 0.1388 0.1343 0.1402 0.5135 0.2530 0.6927 0.1181 0.6465 0.6822 0.7539 0.1068 0.1013 0.5714 0.5271 0.1980 0.2487 0.6976 0.1884 0.1129 0.6117 0.7592 0.7571 0.1565 0.7500 0.6265 0.7588 0.6512 0.1418 0.6923 0.6613 0 1 0 2 0 5 0 23 1 6 3 8 3 14 4 12 4 21 5 16 6 7 6 10 6 25 7 18 8 9 8 11 9 18 11 24 12 13 12 15 13 16 14 15 14 27 16 17 16 20 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.011554786 -686.980578201790 -3.56871 -0.00205 -3.57076 -1.34147 0.51272 -0.82874 0.46348 0.42190 0.88538 3.77108 9.58532 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:-2.1331,-1.2225,-.6913;-2.4019,-.3456,-.34;-2.9455,-1.6869,-.9174;2.0689,1.0459,.5361;1.1689,-1.5188,-1.391;-1.0787,-1.8163,.587;-2.4136,1.2672,.3591;-1.8881,1.1251,1.1664;1.3071,1.7212,.7749;.6842,1.2706,1.4367;-3.2336,1.6828,.6453;.7343,1.8773,-.0778;1.6986,-1.9624,-.7028;1.0632,-2.0891,.0248;3.1052,.0822,.215;2.6235,-.7131,-.145;-.3633,-1.9369,1.2499;-.6305,-2.6855,1.7936;-.4303,.5452,2.2658;-.3415,.5884,3.2241;-.3904,-.4111,2.0186;-.0757,-.4882,-2.3332;-.2435,-.6149,-3.2728;-.8779,-.8164,-1.8732;-.195,2.0252,-1.2281;-1.0613,1.9472,-.7863;-.1095,1.182,-1.7265;3.6185,.4277,-.5242; 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 641.4183880285 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 2.414e-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 0.035 sec Total time needed 0.061 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:-2.1331,-1.2225,-.6913;-2.4019,-.3456,-.34;-2.9455,-1.6869,-.9174;2.0689,1.0459,.5361;1.1689,-1.5188,-1.391;-1.0787,-1.8163,.587;-2.4136,1.2672,.3591;-1.8881,1.1251,1.1664;1.3071,1.7212,.7749;.6842,1.2706,1.4367;-3.2336,1.6828,.6453;.7343,1.8773,-.0778;1.6986,-1.9624,-.7028;1.0632,-2.0891,.0248;3.1052,.0822,.215;2.6235,-.7131,-.145;-.3633,-1.9369,1.2499;-.6305,-2.6855,1.7936;-.4303,.5452,2.2658;-.3415,.5884,3.2241;-.3904,-.4111,2.0186;-.0757,-.4882,-2.3332;-.2435,-.6149,-3.2728;-.8779,-.8164,-1.8732;-.195,2.0252,-1.2281;-1.0613,1.9472,-.7863;-.1095,1.182,-1.7265;3.6185,.4277,-.5242; 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 1970 GEPOL Volume 1038.0880 GEPOL Surface-area 801.5158 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -687.05621100 641.41838803 -1328.47459903 -2210.30621174 881.83161272 -0.13981447 -1369.64260820 682.58639720 2.00654835 45.000052646609 45.000052646609 90.000105293219 -45.130225952346 -4.031665336461 -49.161891288807 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 -531.4203 -530.7710 -530.6874 -530.6271 -530.6096 -530.5550 -530.5413 -530.4615 -530.1209 -31.9188 -30.9315 -30.7121 -30.6448 -30.4947 -30.3915 -30.2675 -30.0248 -29.8413 -17.2429 -17.0264 -16.8611 -16.5531 -16.4594 -16.2905 -16.2797 -16.0978 -16.0435 -15.8327 -13.7725 -13.4952 -13.0959 -12.7854 -12.7034 -12.4654 -12.2946 -12.2086 -11.7084 -10.7021 -10.5716 -10.5483 -10.4773 -10.3811 -10.3233 -10.2860 -10.0365 2.5595 3.9447 4.0836 4.2654 4.8013 5.1968 5.9649 6.3366 7.2185 7.3143 7.9937 8.2459 8.6758 8.8610 8.9523 9.0252 9.3011 9.9863 10.4052 20.6618 21.4289 21.5817 22.4889 22.7503 23.1782 23.5906 23.7879 24.0924 24.6125 24.8594 25.1331 25.7696 25.9698 26.2453 26.5351 26.6484 27.0102 27.1721 27.6864 28.3022 28.4802 29.2300 29.3735 29.7730 30.1907 30.4559 30.7078 30.9592 31.3204 31.7645 32.1393 32.2822 32.4983 32.7268 33.2758 33.3893 33.9717 34.3478 35.6130 36.2470 37.3134 37.9544 38.3436 39.2204 39.3758 45.8615 46.7920 46.9454 47.1612 47.8136 47.8734 47.9066 47.9217 47.9873 47.9927 48.0773 48.1129 48.2012 48.2605 48.2995 48.4266 48.4725 48.5297 48.5725 48.7102 48.9122 49.2972 49.7568 49.7914 50.6533 51.2553 51.5523 52.1030 52.9365 53.2479 53.4537 53.7285 54.0610 54.4258 54.9350 66.9946 67.9531 68.5304 68.7325 69.1115 69.3245 69.8519 69.8853 71.9999 72.5302 73.0943 73.4059 73.8215 74.3140 74.4347 74.6938 75.5288 78.1913 78.9885 685.7427 689.6222 691.4107 692.0563 693.3591 694.9494 695.5490 695.9563 698.1979 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 -0.888512 0.479086 0.479175 0.506895 0.457698 0.478202 -0.880322 0.475118 -0.907499 0.505596 0.479902 0.501319 -0.929357 0.458223 -0.907370 0.476197 -0.888243 0.476637 -0.891793 0.483793 0.484244 -0.889086 0.474471 0.476227 -0.921755 0.466769 0.469618 0.474766 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 8.8885 0.5209 0.5208 0.4931 0.5423 0.5218 8.8803 0.5249 8.9075 0.4944 0.5201 0.4987 8.9294 0.5418 8.9074 0.5238 8.8882 0.5234 8.8918 0.5162 0.5158 8.8891 0.5255 0.5238 8.9218 0.5332 0.5304 0.5252 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 -0.8885 0.4791 0.4792 0.5069 0.4577 0.4782 -0.8803 0.4751 -0.9075 0.5056 0.4799 0.5013 -0.9294 0.4582 -0.9074 0.4762 -0.8882 0.4766 -0.8918 0.4838 0.4842 -0.8891 0.4745 0.4762 -0.9218 0.4668 0.4696 0.4748 1.7073 0.7891 0.7567 0.7684 0.8110 0.7896 1.7122 0.7870 1.6744 0.7713 0.7561 0.7753 1.6241 0.8089 1.6607 0.8013 1.7079 0.7587 1.7116 0.7526 0.7866 1.7049 0.7607 0.7914 1.6508 0.8000 0.8038 0.7597 1.7073 0.7891 0.7567 0.7684 0.8110 0.7896 1.7122 0.7870 1.6744 0.7713 0.7561 0.7753 1.6241 0.8089 1.6607 0.8013 1.7079 0.7587 1.7116 0.7526 0.7866 1.7049 0.7607 0.7914 1.6508 0.8000 0.8038 0.7597 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.6463 0.7548 0.1387 0.1336 0.1394 0.5137 0.2528 0.6940 0.1169 0.6467 0.6820 0.7541 0.1073 0.1015 0.5711 0.5274 0.1982 0.2485 0.6975 0.1882 0.1128 0.6118 0.7593 0.7571 0.1566 0.7499 0.6263 0.7589 0.6523 0.1418 0.6920 0.6615 0 1 0 2 0 5 0 23 1 6 3 8 3 14 4 12 4 21 5 16 6 7 6 10 6 25 7 18 8 9 8 11 9 18 11 24 12 13 12 15 13 16 14 15 14 27 16 17 16 20 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.011544837 -686.980585210853 -3.55388 0.00214 -3.55175 -1.33710 0.51016 -0.82694 0.47110 0.42656 0.89766 3.75560 9.54597 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:-2.1331,-1.2225,-.6913;-2.4019,-.3456,-.34;-2.9455,-1.6869,-.9174;2.0689,1.0459,.5361;1.1689,-1.5188,-1.391;-1.0787,-1.8163,.587;-2.4136,1.2672,.3591;-1.8881,1.1251,1.1664;1.3071,1.7212,.7749;.6842,1.2706,1.4367;-3.2336,1.6828,.6453;.7343,1.8773,-.0778;1.6986,-1.9624,-.7028;1.0632,-2.0891,.0248;3.1052,.0822,.215;2.6235,-.7131,-.145;-.3633,-1.9369,1.2499;-.6305,-2.6855,1.7936;-.4303,.5452,2.2658;-.3415,.5884,3.2241;-.3904,-.4111,2.0186;-.0757,-.4882,-2.3332;-.2435,-.6149,-3.2728;-.8779,-.8164,-1.8732;-.195,2.0252,-1.2281;-1.0613,1.9472,-.7863;-.1095,1.182,-1.7265;3.6185,.4277,-.5242; 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 641.4183880285 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 2.414e-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 0.010 sec Total time needed 0.020 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:-2.1331,-1.2225,-.6913;-2.4019,-.3456,-.34;-2.9455,-1.6869,-.9174;2.0689,1.0459,.5361;1.1689,-1.5188,-1.391;-1.0787,-1.8163,.587;-2.4136,1.2672,.3591;-1.8881,1.1251,1.1664;1.3071,1.7212,.7749;.6842,1.2706,1.4367;-3.2336,1.6828,.6453;.7343,1.8773,-.0778;1.6986,-1.9624,-.7028;1.0632,-2.0891,.0248;3.1052,.0822,.215;2.6235,-.7131,-.145;-.3633,-1.9369,1.2499;-.6305,-2.6855,1.7936;-.4303,.5452,2.2658;-.3415,.5884,3.2241;-.3904,-.4111,2.0186;-.0757,-.4882,-2.3332;-.2435,-.6149,-3.2728;-.8779,-.8164,-1.8732;-.195,2.0252,-1.2281;-1.0613,1.9472,-.7863;-.1095,1.182,-1.7265;3.6185,.4277,-.5242; 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 1970 GEPOL Volume 1038.0880 GEPOL Surface-area 801.5158 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -687.05619410 641.41838803 -1328.47458213 -2210.30551349 881.83093136 -0.13981385 -1369.64142170 682.58522760 2.00655005 45.000052643869 45.000052643869 90.000105287737 -45.130193487129 -4.031664181416 -49.161857668545 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 -531.4203 -530.7700 -530.6838 -530.6261 -530.6104 -530.5519 -530.5409 -530.4607 -530.1190 -31.9187 -30.9309 -30.7117 -30.6438 -30.4932 -30.3909 -30.2672 -30.0239 -29.8408 -17.2428 -17.0263 -16.8607 -16.5528 -16.4586 -16.2898 -16.2791 -16.0973 -16.0425 -15.8324 -13.7721 -13.4950 -13.0956 -12.7849 -12.7031 -12.4653 -12.2945 -12.2080 -11.7081 -10.7017 -10.5707 -10.5477 -10.4765 -10.3805 -10.3231 -10.2857 -10.0361 2.5598 3.9452 4.0840 4.2658 4.8019 5.1973 5.9654 6.3369 7.2188 7.3148 7.9941 8.2461 8.6761 8.8614 8.9525 9.0254 9.3014 9.9863 10.4054 20.6621 21.4291 21.5820 22.4890 22.7504 23.1786 23.5908 23.7884 24.0927 24.6127 24.8598 25.1334 25.7701 25.9700 26.2458 26.5355 26.6491 27.0105 27.1726 27.6869 28.3027 28.4806 29.2304 29.3745 29.7734 30.1911 30.4563 30.7081 30.9597 31.3210 31.7646 32.1399 32.2828 32.4989 32.7274 33.2761 33.3898 33.9720 34.3481 35.6133 36.2475 37.3139 37.9547 38.3440 39.2205 39.3764 45.8619 46.7919 46.9455 47.1617 47.8141 47.8736 47.9070 47.9224 47.9878 47.9936 48.0776 48.1135 48.2017 48.2608 48.2999 48.4273 48.4729 48.5301 48.5728 48.7103 48.9128 49.2975 49.7572 49.7915 50.6536 51.2558 51.5526 52.1032 52.9369 53.2483 53.4539 53.7286 54.0615 54.4264 54.9352 66.9957 67.9536 68.5310 68.7329 69.1120 69.3249 69.8523 69.8854 72.0006 72.5304 73.0951 73.4060 73.8218 74.3143 74.4354 74.6939 75.5293 78.1914 78.9886 685.7437 689.6238 691.4109 692.0583 693.3604 694.9498 695.5496 695.9582 698.1983 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 -0.888475 0.479047 0.479172 0.506878 0.457677 0.478206 -0.880272 0.475093 -0.907496 0.505604 0.479893 0.501299 -0.929298 0.458214 -0.907321 0.476167 -0.888253 0.476639 -0.891782 0.483795 0.484245 -0.889070 0.474465 0.476204 -0.921766 0.466758 0.469610 0.474765 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 8.8885 0.5210 0.5208 0.4931 0.5423 0.5218 8.8803 0.5249 8.9075 0.4944 0.5201 0.4987 8.9293 0.5418 8.9073 0.5238 8.8883 0.5234 8.8918 0.5162 0.5158 8.8891 0.5255 0.5238 8.9218 0.5332 0.5304 0.5252 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 -0.8885 0.4790 0.4792 0.5069 0.4577 0.4782 -0.8803 0.4751 -0.9075 0.5056 0.4799 0.5013 -0.9293 0.4582 -0.9073 0.4762 -0.8883 0.4766 -0.8918 0.4838 0.4842 -0.8891 0.4745 0.4762 -0.9218 0.4668 0.4696 0.4748 1.7074 0.7891 0.7567 0.7684 0.8110 0.7896 1.7123 0.7870 1.6744 0.7713 0.7561 0.7753 1.6242 0.8089 1.6607 0.8013 1.7079 0.7587 1.7116 0.7526 0.7866 1.7049 0.7607 0.7915 1.6508 0.8000 0.8038 0.7597 1.7074 0.7891 0.7567 0.7684 0.8110 0.7896 1.7123 0.7870 1.6744 0.7713 0.7561 0.7753 1.6242 0.8089 1.6607 0.8013 1.7079 0.7587 1.7116 0.7526 0.7866 1.7049 0.7607 0.7915 1.6508 0.8000 0.8038 0.7597 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6463 0.7548 0.1387 0.1336 0.1394 0.5137 0.2528 0.6941 0.1168 0.6467 0.6820 0.7541 0.1073 0.1015 0.5711 0.5275 0.1982 0.2485 0.6975 0.1881 0.1128 0.6118 0.7593 0.7571 0.1566 0.7499 0.6263 0.7589 0.6524 0.1418 0.6920 0.6615 0 1 0 2 0 5 0 23 1 6 3 8 3 14 4 12 4 21 5 16 6 7 6 10 6 25 7 18 8 9 8 11 9 18 11 24 12 13 12 15 13 16 14 15 14 27 16 17 16 20 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.011544837 -686.980568313836 -3.55388 0.00225 -3.55163 -1.33710 0.51010 -0.82700 0.47110 0.42660 0.89769 3.75551 9.54574