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:-2.1062,-1.5828,-1.1712;-2.4038,-.6533,-1.3209;-2.7993,-1.9736,-.6255;2.3184,.2761,.1232;-.5818,.8033,2.7494;1.4796,-4.0867,1.0543;-.9371,2.3359,-.2062;-1.0365,3.2652,.025;1.948,-.2287,-.6865;1.1566,-.7889,-.304;-.6887,1.8711,.6248;1.5314,.4883,-1.302;-.0829,.8563,1.9262;-.1476,-.0299,1.5096;2.6407,1.0481,1.4304;1.7342,1.0717,1.801;.6349,-3.8336,1.4413;.8179,-3.6961,2.379;.021,-1.4193,.3875;-.7797,-1.5103,-.2004;.2293,-2.311,.7579;-2.9119,.9787,-1.551;-3.7317,1.0411,-1.043;-2.2591,1.508,-1.0426;.8623,1.584,-2.083;.2179,1.95,-1.4326;.3187,1.1715,-2.7638;2.8179,1.9593,1.1678; 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 609.8478047634 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 2.549e-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 0.077 sec Total time needed 0.086 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:-2.1062,-1.5828,-1.1712;-2.4038,-.6533,-1.3209;-2.7993,-1.9736,-.6255;2.3184,.2761,.1232;-.5818,.8033,2.7494;1.4796,-4.0867,1.0543;-.9371,2.3359,-.2062;-1.0365,3.2652,.025;1.948,-.2287,-.6865;1.1566,-.7889,-.304;-.6887,1.8711,.6248;1.5314,.4883,-1.302;-.0829,.8563,1.9262;-.1476,-.0299,1.5096;2.6407,1.0481,1.4304;1.7342,1.0717,1.801;.6349,-3.8336,1.4413;.8179,-3.6961,2.379;.021,-1.4193,.3875;-.7797,-1.5103,-.2004;.2293,-2.311,.7579;-2.9119,.9787,-1.551;-3.7317,1.0411,-1.043;-2.2591,1.508,-1.0426;.8623,1.584,-2.083;.2179,1.95,-1.4326;.3187,1.1715,-2.7638;2.8179,1.9593,1.1678; 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 2010 GEPOL Volume 1052.5033 GEPOL Surface-area 850.3964 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -687.04274230 609.84780476 -1296.89054706 -2147.62081697 850.73026991 -0.14784640 -1369.62338123 682.58063893 2.00653711 44.999986401972 44.999986401972 89.999972803944 -45.130743388374 -4.027282731561 -49.158026119935 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 -531.5035 -530.6834 -530.6380 -530.6352 -530.6326 -530.6264 -530.4370 -530.2034 -530.1988 -31.9876 -30.7992 -30.7231 -30.6752 -30.4501 -30.3326 -30.2465 -29.9731 -29.7382 -17.2058 -17.0059 -16.6710 -16.3977 -16.3684 -16.2902 -16.2591 -16.0971 -16.0019 -15.9325 -13.8510 -13.4569 -13.0514 -12.8815 -12.6528 -12.4761 -12.2070 -11.9425 -11.6930 -10.6282 -10.5098 -10.4973 -10.4590 -10.4365 -10.4076 -10.1061 -10.0314 2.6987 3.7408 3.9258 4.4861 4.5664 5.0299 5.3444 6.1311 6.2092 7.2430 7.6068 7.7850 8.2523 8.8814 9.1063 9.3123 9.7351 10.0033 10.3095 20.6652 20.9373 21.8346 22.7062 22.9332 23.2358 23.6112 23.7359 23.9855 24.2479 24.6641 25.0973 25.6873 25.7871 26.0228 26.3485 26.5945 26.7237 27.0222 27.4783 27.5738 28.0208 28.2320 28.5202 29.0586 29.9098 30.5984 30.7329 31.0192 31.4613 31.7347 31.9278 32.1341 32.3692 32.6987 32.8030 33.1149 33.5276 33.8370 34.2241 35.3137 36.2534 36.6264 37.9245 38.3309 39.3645 46.5033 46.6562 46.6905 47.5114 47.6607 47.7784 47.8790 48.0140 48.0681 48.1022 48.1253 48.2085 48.2438 48.3173 48.3623 48.3982 48.4060 48.5848 48.6374 48.7225 48.7385 48.9201 49.0855 49.3051 49.3445 50.0955 50.8708 51.5225 52.4815 53.0810 53.3207 53.5103 53.8014 54.4318 54.6381 64.9573 67.0391 67.7275 68.1776 68.7531 69.1926 69.7783 71.8405 72.3670 72.6290 73.0367 73.4617 73.7717 74.1787 74.8171 75.1863 76.6383 77.8435 78.4534 687.1366 687.9114 689.7449 690.9807 693.8107 694.2991 695.1487 696.5913 698.3621 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 -0.912346 0.464334 0.461927 0.498951 0.477684 0.474937 -0.889350 0.478405 -0.899963 0.510883 0.478760 0.503577 -0.888471 0.480499 -0.889459 0.472973 -0.866187 0.475076 -0.944027 0.481459 0.479822 -0.911069 0.461536 0.468520 -0.899624 0.480114 0.475248 0.475792 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 8.9123 0.5357 0.5381 0.5010 0.5223 0.5251 8.8894 0.5216 8.9000 0.4891 0.5212 0.4964 8.8885 0.5195 8.8895 0.5270 8.8662 0.5249 8.9440 0.5185 0.5202 8.9111 0.5385 0.5315 8.8996 0.5199 0.5248 0.5242 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 -0.9123 0.4643 0.4619 0.4990 0.4777 0.4749 -0.8894 0.4784 -0.9000 0.5109 0.4788 0.5036 -0.8885 0.4805 -0.8895 0.4730 -0.8662 0.4751 -0.9440 0.4815 0.4798 -0.9111 0.4615 0.4685 -0.8996 0.4801 0.4752 0.4758 1.6376 0.8113 0.7709 0.7786 0.7581 0.7589 1.7099 0.7566 1.6896 0.7619 0.7924 0.7737 1.7094 0.7852 1.6833 0.7958 1.6916 0.7588 1.6587 0.7958 0.7962 1.6352 0.7718 0.8011 1.6731 0.7923 0.7594 0.7588 1.6376 0.8113 0.7709 0.7786 0.7581 0.7589 1.7099 0.7566 1.6896 0.7619 0.7924 0.7737 1.7094 0.7852 1.6833 0.7958 1.6916 0.7588 1.6587 0.7958 0.7962 1.6352 0.7718 0.8011 1.6731 0.7923 0.7594 0.7588 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6482 0.7713 0.1873 0.1635 0.5608 0.2204 0.7557 0.7596 0.7547 0.6441 0.1285 0.1442 0.5272 0.5384 0.2326 0.1444 0.2346 0.6530 0.1221 0.1284 0.6727 0.7593 0.7597 0.1606 0.6050 0.6324 0.7721 0.6701 0.6453 0.7591 0 1 0 2 0 19 1 21 3 8 3 14 4 12 5 16 6 7 6 10 6 23 6 25 8 9 8 11 9 18 10 12 11 24 12 13 12 15 13 18 14 15 14 27 16 17 16 20 18 19 18 20 21 22 21 23 24 25 24 26 -0.010473962 -686.974778997034 -1.61432 0.85342 -0.76090 0.75110 0.02435 0.77545 2.67948 0.13276 2.81224 3.01479 7.66300 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:-2.1058,-1.5839,-1.1704;-2.4047,-.6558,-1.321;-2.7974,-1.9753,-.6269;2.3187,.2768,.1229;-.5823,.8024,2.7447;1.4772,-4.0826,1.0542;-.939,2.3331,-.2051;-1.0394,3.2629,.0241;1.9483,-.2297,-.6849;1.1574,-.7892,-.3011;-.6833,1.8712,.6244;1.5305,.4864,-1.3009;-.0829,.8557,1.9231;-.1469,-.03,1.5059;2.6395,1.0488,1.4301;1.7331,1.0733,1.8002;.6304,-3.831,1.4368;.8179,-3.6895,2.3706;.0198,-1.4169,.3879;-.7797,-1.5084,-.2002;.226,-2.3074,.7612;-2.9101,.9748,-1.5457;-3.7256,1.0432,-1.0389;-2.2586,1.5057,-1.0429;.8626,1.5826,-2.081;.2183,1.9481,-1.4303;.3185,1.1698,-2.7614;2.8198,1.9594,1.1694; 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 610.3380204122 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 2.543e-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 0.021 sec Total time needed 0.090 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:-2.1058,-1.5839,-1.1704;-2.4047,-.6558,-1.321;-2.7974,-1.9753,-.6269;2.3187,.2768,.1229;-.5823,.8024,2.7447;1.4772,-4.0826,1.0542;-.939,2.3331,-.2051;-1.0394,3.2629,.0241;1.9483,-.2297,-.6849;1.1574,-.7892,-.3011;-.6833,1.8712,.6244;1.5305,.4864,-1.3009;-.0829,.8557,1.9231;-.1469,-.03,1.5059;2.6395,1.0488,1.4301;1.7331,1.0733,1.8002;.6304,-3.831,1.4368;.8179,-3.6895,2.3706;.0198,-1.4169,.3879;-.7797,-1.5084,-.2002;.226,-2.3074,.7612;-2.9101,.9748,-1.5457;-3.7256,1.0432,-1.0389;-2.2586,1.5057,-1.0429;.8626,1.5826,-2.081;.2183,1.9481,-1.4303;.3185,1.1698,-2.7614;2.8198,1.9594,1.1694; 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 2011 GEPOL Volume 1051.6326 GEPOL Surface-area 849.4178 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -687.04285662 610.33802041 -1297.38087703 -2148.57464013 851.19376309 -0.14775102 -1369.66567712 682.62282050 2.00647508 44.999985240167 44.999985240167 89.999970480334 -45.135979971261 -4.027817061282 -49.163797032543 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 -531.5027 -530.6789 -530.6405 -530.6338 -530.6290 -530.6283 -530.4382 -530.1974 -530.1936 -31.9936 -30.8087 -30.7382 -30.6872 -30.4688 -30.3524 -30.2528 -29.9945 -29.7596 -17.2078 -17.0148 -16.6810 -16.4030 -16.3802 -16.2930 -16.2532 -16.1068 -16.0335 -15.9547 -13.8594 -13.4611 -13.0628 -12.8883 -12.6715 -12.4855 -12.2106 -11.9523 -11.6960 -10.6293 -10.5133 -10.4989 -10.4640 -10.4405 -10.4065 -10.1164 -10.0366 2.7081 3.7531 3.9415 4.4959 4.5739 5.0402 5.3645 6.1463 6.2186 7.2586 7.6214 7.8005 8.2784 8.8980 9.1321 9.3513 9.7497 10.0192 10.3254 20.6554 20.9276 21.8252 22.6948 22.9343 23.1879 23.6147 23.7331 23.9855 24.2491 24.6649 25.1059 25.6899 25.8146 26.0346 26.3568 26.5939 26.7256 27.0789 27.4788 27.5929 28.0420 28.2488 28.5332 29.0596 29.9170 30.6037 30.7590 31.0355 31.4873 31.7573 31.9452 32.1391 32.3902 32.7109 32.8152 33.1296 33.5452 33.8469 34.2381 35.3396 36.2593 36.6500 37.9328 38.3448 39.3744 46.5030 46.6622 46.6930 47.5091 47.6572 47.7623 47.8731 48.0115 48.0581 48.0929 48.1285 48.2046 48.2375 48.3138 48.3575 48.3817 48.3956 48.5802 48.6231 48.7182 48.7277 48.9142 49.0827 49.3005 49.3391 50.0955 50.8783 51.5257 52.4810 53.0757 53.3206 53.5169 53.8031 54.4408 54.6430 64.9972 67.0705 67.8128 68.1761 68.8274 69.2648 69.8791 71.8570 72.4106 72.6799 73.0768 73.5219 73.8791 74.2451 74.8955 75.2855 76.7108 77.8713 78.4927 687.1635 687.9440 689.7746 691.0142 693.8231 694.3419 695.1836 696.6124 698.3772 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 -0.912683 0.464767 0.461867 0.498965 0.477614 0.474898 -0.889718 0.478321 -0.899954 0.511014 0.478918 0.503558 -0.888854 0.480784 -0.889680 0.473088 -0.865850 0.474886 -0.944294 0.481659 0.480098 -0.911358 0.461576 0.468741 -0.899527 0.480083 0.475305 0.475776 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 8.9127 0.5352 0.5381 0.5010 0.5224 0.5251 8.8897 0.5217 8.9000 0.4890 0.5211 0.4964 8.8889 0.5192 8.8897 0.5269 8.8659 0.5251 8.9443 0.5183 0.5199 8.9114 0.5384 0.5313 8.8995 0.5199 0.5247 0.5242 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 -0.9127 0.4648 0.4619 0.4990 0.4776 0.4749 -0.8897 0.4783 -0.9000 0.5110 0.4789 0.5036 -0.8889 0.4808 -0.8897 0.4731 -0.8659 0.4749 -0.9443 0.4817 0.4801 -0.9114 0.4616 0.4687 -0.8995 0.4801 0.4753 0.4758 1.6372 0.8109 0.7709 0.7786 0.7582 0.7588 1.7094 0.7567 1.6896 0.7618 0.7923 0.7737 1.7090 0.7849 1.6829 0.7957 1.6924 0.7588 1.6584 0.7957 0.7959 1.6348 0.7717 0.8011 1.6733 0.7924 0.7593 0.7588 1.6372 0.8109 0.7709 0.7786 0.7582 0.7588 1.7094 0.7567 1.6896 0.7618 0.7923 0.7737 1.7090 0.7849 1.6829 0.7957 1.6924 0.7588 1.6584 0.7957 0.7959 1.6348 0.7717 0.8011 1.6733 0.7924 0.7593 0.7588 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.6480 0.7713 0.1873 0.1633 0.5610 0.2203 0.7557 0.7598 0.7548 0.6436 0.1286 0.1442 0.5273 0.5382 0.2324 0.1448 0.2348 0.6521 0.1221 0.1290 0.6726 0.7593 0.7599 0.1609 0.6049 0.6319 0.7721 0.6702 0.6453 0.7591 0 1 0 2 0 19 1 21 3 8 3 14 4 12 5 16 6 7 6 10 6 23 6 25 8 9 8 11 9 18 10 12 11 24 12 13 12 15 13 18 14 15 14 27 16 17 16 20 18 19 18 20 21 22 21 23 24 25 24 26 -0.010488899 -686.974845228652 -1.59912 0.85199 -0.74714 0.76397 0.02188 0.78585 2.67116 0.13152 2.80268 3.00513 7.63843 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:-2.1057,-1.5853,-1.171;-2.4048,-.6573,-1.3208;-2.7963,-1.9778,-.6282;2.3196,.274,.1249;-.5821,.8027,2.7406;1.4735,-4.0779,1.0528;-.9378,2.3324,-.2045;-1.0395,3.2616,.026;1.9488,-.231,-.6831;1.1548,-.787,-.3011;-.686,1.8679,.6245;1.5341,.4875,-1.299;-.0819,.8559,1.9199;-.146,-.0298,1.502;2.6398,1.0509,1.43;1.7334,1.0742,1.7993;.6252,-3.8272,1.4326;.8166,-3.6832,2.3648;.018,-1.4139,.3888;-.7818,-1.5057,-.1982;.226,-2.3047,.76;-2.9083,.9729,-1.543;-3.722,1.0413,-1.0352;-2.2566,1.5003,-1.0389;.8632,1.5804,-2.0795;.219,1.9464,-1.4291;.3186,1.166,-2.7586;2.8206,1.961,1.1689; 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 610.7018277411 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 2.538e-02 Time for diagonalization 0.026 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.036 sec Total time needed 0.110 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:-2.1057,-1.5853,-1.171;-2.4048,-.6573,-1.3208;-2.7963,-1.9778,-.6282;2.3196,.274,.1249;-.5821,.8027,2.7406;1.4735,-4.0779,1.0528;-.9378,2.3324,-.2045;-1.0395,3.2616,.026;1.9488,-.231,-.6831;1.1548,-.787,-.3011;-.686,1.8679,.6245;1.5341,.4875,-1.299;-.0819,.8559,1.9199;-.146,-.0298,1.502;2.6398,1.0509,1.43;1.7334,1.0742,1.7993;.6252,-3.8272,1.4326;.8166,-3.6832,2.3648;.018,-1.4139,.3888;-.7818,-1.5057,-.1982;.226,-2.3047,.76;-2.9083,.9729,-1.543;-3.722,1.0413,-1.0352;-2.2566,1.5003,-1.0389;.8632,1.5804,-2.0795;.219,1.9464,-1.4291;.3186,1.166,-2.7586;2.8206,1.961,1.1689; 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 2011 GEPOL Volume 1051.1029 GEPOL Surface-area 848.8275 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -687.04296971 610.70182774 -1297.74479745 -2149.27287560 851.52807815 -0.14790360 -1369.67323753 682.63026782 2.00646426 44.999982849301 44.999982849301 89.999965698601 -45.137116048112 -4.028063792500 -49.165179840612 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 -531.4996 -530.6750 -530.6396 -530.6317 -530.6271 -530.6209 -530.4395 -530.1898 -530.1856 -31.9954 -30.8108 -30.7453 -30.6890 -30.4741 -30.3560 -30.2535 -29.9983 -29.7640 -17.2068 -17.0181 -16.6852 -16.4057 -16.3852 -16.2953 -16.2365 -16.1110 -16.0388 -15.9597 -13.8639 -13.4625 -13.0676 -12.8876 -12.6809 -12.4899 -12.2086 -11.9576 -11.6986 -10.6275 -10.5101 -10.4980 -10.4653 -10.4402 -10.4062 -10.1164 -10.0373 2.7131 3.7587 3.9486 4.5014 4.5774 5.0457 5.3737 6.1511 6.2235 7.2656 7.6334 7.8092 8.2911 8.9112 9.1562 9.3724 9.7582 10.0288 10.3321 20.6506 20.9255 21.8239 22.6903 22.9336 23.1535 23.6180 23.7294 23.9901 24.2456 24.6578 25.1077 25.6948 25.8276 26.0389 26.3578 26.5940 26.7269 27.1109 27.4811 27.5962 28.0506 28.2634 28.5443 29.0692 29.9269 30.6185 30.7672 31.0484 31.5054 31.7839 31.9611 32.1469 32.4010 32.7132 32.8226 33.1372 33.5576 33.8567 34.2520 35.3590 36.2661 36.6580 37.9548 38.3410 39.3783 46.5039 46.6629 46.7025 47.5052 47.6590 47.7561 47.8696 48.0079 48.0569 48.0886 48.1314 48.2063 48.2376 48.3166 48.3581 48.3774 48.3985 48.5768 48.6210 48.7160 48.7253 48.9150 49.0839 49.3015 49.3339 50.0998 50.8848 51.5263 52.4807 53.0776 53.3224 53.5003 53.7956 54.4476 54.6430 65.0075 67.0831 67.8482 68.1756 68.8859 69.2952 69.9213 71.8756 72.4121 72.7012 73.1108 73.5535 73.9353 74.2810 74.9382 75.3111 76.7479 77.8796 78.5242 687.1812 687.9631 689.8055 691.0397 693.8321 694.3808 695.2079 696.6291 698.3940 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 -0.912653 0.464756 0.461802 0.498898 0.477524 0.474832 -0.889927 0.478278 -0.899921 0.511033 0.478919 0.503543 -0.888963 0.480935 -0.889804 0.473084 -0.865442 0.474807 -0.944329 0.481676 0.480220 -0.911066 0.461485 0.468653 -0.899514 0.480102 0.475334 0.475739 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 8.9127 0.5352 0.5382 0.5011 0.5225 0.5252 8.8899 0.5217 8.8999 0.4890 0.5211 0.4965 8.8890 0.5191 8.8898 0.5269 8.8654 0.5252 8.9443 0.5183 0.5198 8.9111 0.5385 0.5313 8.8995 0.5199 0.5247 0.5243 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 -0.9127 0.4648 0.4618 0.4989 0.4775 0.4748 -0.8899 0.4783 -0.8999 0.5110 0.4789 0.5035 -0.8890 0.4809 -0.8898 0.4731 -0.8654 0.4748 -0.9443 0.4817 0.4802 -0.9111 0.4615 0.4687 -0.8995 0.4801 0.4753 0.4757 1.6373 0.8109 0.7709 0.7788 0.7583 0.7588 1.7090 0.7567 1.6897 0.7617 0.7924 0.7737 1.7090 0.7848 1.6827 0.7957 1.6932 0.7588 1.6585 0.7958 0.7958 1.6352 0.7717 0.8013 1.6733 0.7924 0.7593 0.7589 1.6373 0.8109 0.7709 0.7788 0.7583 0.7588 1.7090 0.7567 1.6897 0.7617 0.7924 0.7737 1.7090 0.7848 1.6827 0.7957 1.6932 0.7588 1.6585 0.7958 0.7958 1.6352 0.7717 0.8013 1.6733 0.7924 0.7593 0.7589 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6479 0.7714 0.1874 0.1635 0.5613 0.2201 0.7558 0.7600 0.7549 0.6431 0.1286 0.1443 0.5272 0.5381 0.2324 0.1453 0.2349 0.6513 0.1222 0.1296 0.6725 0.7594 0.7601 0.1614 0.6049 0.6313 0.7722 0.6704 0.6451 0.7590 0 1 0 2 0 19 1 21 3 8 3 14 4 12 5 16 6 7 6 10 6 23 6 25 8 9 8 11 9 18 10 12 11 24 12 13 12 15 13 18 14 15 14 27 16 17 16 20 18 19 18 20 21 22 21 23 24 25 24 26 -0.010502908 -686.974885123987 -1.59521 0.85075 -0.74447 0.75972 0.01846 0.77818 2.67276 0.13142 2.80419 3.00388 7.63524 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:-2.1061,-1.59,-1.1721;-2.4044,-.6617,-1.3208;-2.7951,-1.9825,-.6274;2.3208,.2784,.1234;-.5829,.8019,2.735;1.4679,-4.0685,1.0479;-.9381,2.3307,-.2024;-1.0401,3.2603,.0258;1.951,-.2326,-.6808;1.1606,-.7908,-.2944;-.6805,1.8679,.6262;1.5292,.4811,-1.2979;-.0808,.8553,1.9156;-.1456,-.0298,1.4953;2.6404,1.0531,1.431;1.7332,1.077,1.7984;.6175,-3.8202,1.4252;.8127,-3.676,2.3568;.0154,-1.4085,.3888;-.7808,-1.5011,-.2028;.2196,-2.2991,.7633;-2.907,.9663,-1.5373;-3.7187,1.0383,-1.0271;-2.2542,1.4967,-1.0386;.8643,1.5773,-2.0755;.2189,1.943,-1.4261;.3204,1.1649,-2.7565;2.8246,1.9629,1.1716; 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 611.1821272117 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 2.534e-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 0.011 sec Total time needed 0.018 sec 1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 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:-2.1061,-1.59,-1.1721;-2.4044,-.6617,-1.3208;-2.7951,-1.9825,-.6274;2.3208,.2784,.1234;-.5829,.8019,2.735;1.4679,-4.0685,1.0479;-.9381,2.3307,-.2024;-1.0401,3.2603,.0258;1.951,-.2326,-.6808;1.1606,-.7908,-.2944;-.6805,1.8679,.6262;1.5292,.4811,-1.2979;-.0808,.8553,1.9156;-.1456,-.0298,1.4953;2.6404,1.0531,1.431;1.7332,1.077,1.7984;.6175,-3.8202,1.4252;.8127,-3.676,2.3568;.0154,-1.4085,.3888;-.7808,-1.5011,-.2028;.2196,-2.2991,.7633;-2.907,.9663,-1.5373;-3.7187,1.0383,-1.0271;-2.2542,1.4967,-1.0386;.8643,1.5773,-2.0755;.2189,1.943,-1.4261;.3204,1.1649,-2.7565;2.8246,1.9629,1.1716; 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 2016 GEPOL Volume 1050.6316 GEPOL Surface-area 848.0688 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -687.04301704 611.18212721 -1298.22514425 -2150.22053618 851.99539193 -0.14795475 -1369.67785924 682.63484220 2.00645759 44.999982496064 44.999982496064 89.999964992128 -45.138030706572 -4.028357415907 -49.166388122479 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 -531.4972 -530.6668 -530.6518 -530.6316 -530.6184 -530.6166 -530.4360 -530.1874 -530.1820 -31.9965 -30.8110 -30.7529 -30.6881 -30.4770 -30.3548 -30.2517 -29.9950 -29.7623 -17.2027 -17.0200 -16.6889 -16.4066 -16.3867 -16.2939 -16.2180 -16.1135 -16.0389 -15.9639 -13.8710 -13.4629 -13.0737 -12.8883 -12.6921 -12.4920 -12.2046 -11.9607 -11.6950 -10.6261 -10.5090 -10.4986 -10.4675 -10.4399 -10.4004 -10.1153 -10.0336 2.7184 3.7599 3.9539 4.5054 4.5817 5.0485 5.3778 6.1471 6.2288 7.2755 7.6428 7.8199 8.3085 8.9288 9.1846 9.3945 9.7654 10.0412 10.3411 20.6471 20.9115 21.8066 22.6828 22.9407 23.1056 23.6240 23.7213 23.9836 24.2525 24.6580 25.1149 25.6915 25.8329 26.0349 26.3523 26.5885 26.7245 27.1350 27.4769 27.6207 28.0648 28.2785 28.5586 29.0657 29.9291 30.6174 30.7831 31.0653 31.5366 31.7885 31.9808 32.1460 32.4218 32.7160 32.8344 33.1471 33.5656 33.8643 34.2682 35.3741 36.2690 36.6748 37.9393 38.3665 39.3937 46.5063 46.6691 46.7070 47.5059 47.6550 47.7500 47.8715 48.0099 48.0541 48.0905 48.1408 48.2082 48.2351 48.3192 48.3614 48.3670 48.4004 48.5794 48.6261 48.7179 48.7303 48.9149 49.0904 49.3079 49.3264 50.0936 50.8930 51.5241 52.4755 53.0577 53.3087 53.5118 53.7945 54.4515 54.6441 65.0012 67.1096 67.8723 68.1927 68.9526 69.3438 69.9402 71.8609 72.3861 72.7308 73.1367 73.6035 73.9660 74.3477 74.9927 75.3785 76.7899 77.9056 78.5289 687.1963 687.9939 689.8403 691.0543 693.8528 694.4348 695.2313 696.6714 698.4124 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 -0.912927 0.465021 0.461775 0.498783 0.477480 0.474818 -0.890472 0.478093 -0.899915 0.511081 0.479163 0.503497 -0.889640 0.481514 -0.890034 0.473134 -0.864865 0.474878 -0.944806 0.481709 0.480705 -0.911074 0.461594 0.468740 -0.899422 0.480120 0.475384 0.475666 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 8.9129 0.5350 0.5382 0.5012 0.5225 0.5252 8.8905 0.5219 8.8999 0.4889 0.5208 0.4965 8.8896 0.5185 8.8900 0.5269 8.8649 0.5251 8.9448 0.5183 0.5193 8.9111 0.5384 0.5313 8.8994 0.5199 0.5246 0.5243 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 -0.9129 0.4650 0.4618 0.4988 0.4775 0.4748 -0.8905 0.4781 -0.8999 0.5111 0.4792 0.5035 -0.8896 0.4815 -0.8900 0.4731 -0.8649 0.4749 -0.9448 0.4817 0.4807 -0.9111 0.4616 0.4687 -0.8994 0.4801 0.4754 0.4757 1.6371 0.8107 0.7710 0.7789 0.7583 0.7588 1.7083 0.7569 1.6896 0.7616 0.7922 0.7735 1.7085 0.7843 1.6823 0.7957 1.6945 0.7586 1.6583 0.7959 0.7953 1.6354 0.7716 0.8013 1.6735 0.7924 0.7592 0.7590 1.6371 0.8107 0.7710 0.7789 0.7583 0.7588 1.7083 0.7569 1.6896 0.7616 0.7922 0.7735 1.7085 0.7843 1.6823 0.7957 1.6945 0.7586 1.6583 0.7959 0.7953 1.6354 0.7716 0.8013 1.6735 0.7924 0.7592 0.7590 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.6473 0.7714 0.1878 0.1638 0.5617 0.2199 0.7558 0.7601 0.7550 0.6418 0.1287 0.1446 0.5272 0.5377 0.2323 0.1464 0.2353 0.6494 0.1223 0.1310 0.6724 0.7594 0.7601 0.1625 0.6045 0.6298 0.7722 0.6703 0.6449 0.7590 0 1 0 2 0 19 1 21 3 8 3 14 4 12 5 16 6 7 6 10 6 23 6 25 8 9 8 11 9 18 10 12 11 24 12 13 12 15 13 18 14 15 14 27 16 17 16 20 18 19 18 20 21 22 21 23 24 25 24 26 -0.010520531 -686.974809974881 -1.58299 0.84854 -0.73445 0.76904 0.01149 0.78053 2.66655 0.13127 2.79782 2.99608 7.61542 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:-2.1056,-1.5908,-1.1725;-2.4055,-.6627,-1.3207;-2.7949,-1.985,-.6288;2.3218,.2756,.1249;-.5834,.8017,2.735;1.4665,-4.0678,1.0463;-.9379,2.3304,-.2021;-1.0399,3.2603,.0253;1.9515,-.2325,-.681;1.158,-.7883,-.2971;-.6782,1.8687,.6266;1.5334,.484,-1.2975;-.0809,.8553,1.9156;-.1449,-.0301,1.4953;2.6406,1.0534,1.4315;1.7333,1.078,1.7987;.6166,-3.8192,1.425;.8115,-3.6745,2.3569;.0152,-1.4077,.3888;-.7825,-1.5008,-.201;.2207,-2.2987,.7625;-2.9072,.9652,-1.5366;-3.7195,1.0377,-1.0262;-2.2538,1.4968,-1.0387;.864,1.577,-2.0757;.2193,1.9428,-1.4254;.3195,1.163,-2.7552;2.8249,1.9629,1.171; 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 611.1825951794 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 2.535e-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 0.055 sec Total time needed 0.062 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:-2.1056,-1.5908,-1.1725;-2.4055,-.6627,-1.3207;-2.7949,-1.985,-.6288;2.3218,.2756,.1249;-.5834,.8017,2.735;1.4665,-4.0678,1.0463;-.9379,2.3304,-.2021;-1.0399,3.2603,.0253;1.9515,-.2325,-.681;1.158,-.7883,-.2971;-.6782,1.8687,.6266;1.5334,.484,-1.2975;-.0809,.8553,1.9156;-.1449,-.0301,1.4953;2.6406,1.0534,1.4315;1.7333,1.078,1.7987;.6166,-3.8192,1.425;.8115,-3.6745,2.3569;.0152,-1.4077,.3888;-.7825,-1.5008,-.201;.2207,-2.2987,.7625;-2.9072,.9652,-1.5366;-3.7195,1.0377,-1.0262;-2.2538,1.4968,-1.0387;.864,1.577,-2.0757;.2193,1.9428,-1.4254;.3195,1.163,-2.7552;2.8249,1.9629,1.171; 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 2016 GEPOL Volume 1050.6481 GEPOL Surface-area 848.0711 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -687.04311124 611.18259518 -1298.22570642 -2150.22703571 852.00132929 -0.14791299 -1369.67033508 682.62722384 2.00646896 44.999981306665 44.999981306665 89.999962613331 -45.137028246642 -4.028315145362 -49.165343392004 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 -531.4976 -530.6680 -530.6543 -530.6328 -530.6194 -530.6174 -530.4354 -530.1842 -530.1815 -31.9943 -30.8089 -30.7515 -30.6863 -30.4742 -30.3502 -30.2498 -29.9895 -29.7573 -17.2005 -17.0180 -16.6872 -16.4049 -16.3837 -16.2925 -16.2239 -16.1113 -16.0334 -15.9606 -13.8704 -13.4629 -13.0726 -12.8867 -12.6895 -12.4914 -12.2023 -11.9595 -11.6931 -10.6245 -10.5080 -10.4975 -10.4681 -10.4376 -10.3987 -10.1143 -10.0306 2.7174 3.7579 3.9518 4.5049 4.5806 5.0476 5.3746 6.1447 6.2276 7.2739 7.6413 7.8182 8.3065 8.9276 9.1833 9.3921 9.7644 10.0397 10.3401 20.6472 20.9149 21.8096 22.6817 22.9391 23.1148 23.6230 23.7203 23.9872 24.2474 24.6537 25.1104 25.6901 25.8262 26.0334 26.3487 26.5891 26.7235 27.1220 27.4758 27.6104 28.0605 28.2778 28.5572 29.0658 29.9254 30.6233 30.7816 31.0675 31.5355 31.7845 31.9788 32.1500 32.4158 32.7139 32.8342 33.1489 33.5650 33.8654 34.2664 35.3747 36.2680 36.6798 37.9501 38.3556 39.3866 46.5082 46.6673 46.7085 47.5068 47.6566 47.7531 47.8733 48.0105 48.0573 48.0917 48.1424 48.2101 48.2371 48.3170 48.3607 48.3696 48.4026 48.5794 48.6274 48.7173 48.7331 48.9163 49.0900 49.3089 49.3242 50.0961 50.8932 51.5242 52.4772 53.0590 53.3110 53.5022 53.7927 54.4467 54.6406 64.9916 67.1018 67.8684 68.1828 68.9523 69.3451 69.9286 71.8621 72.3802 72.7234 73.1272 73.6046 73.9455 74.3473 74.9872 75.3774 76.7937 77.8917 78.5330 687.1925 687.9920 689.8393 691.0541 693.8452 694.4376 695.2331 696.6672 698.4135 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 -0.912950 0.465048 0.461812 0.498768 0.477493 0.474869 -0.890612 0.478072 -0.899915 0.511057 0.479264 0.503533 -0.889808 0.481619 -0.890108 0.473128 -0.864822 0.474970 -0.944940 0.481704 0.480802 -0.911038 0.461599 0.468780 -0.899523 0.480127 0.475405 0.475668 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 8.9130 0.5350 0.5382 0.5012 0.5225 0.5251 8.8906 0.5219 8.8999 0.4889 0.5207 0.4965 8.8898 0.5184 8.8901 0.5269 8.8648 0.5250 8.9449 0.5183 0.5192 8.9110 0.5384 0.5312 8.8995 0.5199 0.5246 0.5243 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 -0.9130 0.4650 0.4618 0.4988 0.4775 0.4749 -0.8906 0.4781 -0.8999 0.5111 0.4793 0.5035 -0.8898 0.4816 -0.8901 0.4731 -0.8648 0.4750 -0.9449 0.4817 0.4808 -0.9110 0.4616 0.4688 -0.8995 0.4801 0.4754 0.4757 1.6372 0.8106 0.7710 0.7790 0.7583 0.7587 1.7082 0.7569 1.6897 0.7616 0.7921 0.7735 1.7083 0.7842 1.6822 0.7957 1.6946 0.7585 1.6582 0.7959 0.7953 1.6356 0.7716 0.8013 1.6733 0.7924 0.7592 0.7590 1.6372 0.8106 0.7710 0.7790 0.7583 0.7587 1.7082 0.7569 1.6897 0.7616 0.7921 0.7735 1.7083 0.7842 1.6822 0.7957 1.6946 0.7585 1.6582 0.7959 0.7953 1.6356 0.7716 0.8013 1.6733 0.7924 0.7592 0.7590 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.6471 0.7714 0.1881 0.1639 0.5619 0.2197 0.7558 0.7600 0.7550 0.6414 0.1287 0.1448 0.5271 0.5376 0.2324 0.1467 0.2353 0.6489 0.1222 0.1314 0.6724 0.7594 0.7600 0.1628 0.6043 0.6294 0.7722 0.6702 0.6447 0.7590 0 1 0 2 0 19 1 21 3 8 3 14 4 12 5 16 6 7 6 10 6 23 6 25 8 9 8 11 9 18 10 12 11 24 12 13 12 15 13 18 14 15 14 27 16 17 16 20 18 19 18 20 21 22 21 23 24 25 24 26 -0.010520901 -686.974888610518 -1.58206 0.84820 -0.73385 0.77061 0.00957 0.78019 2.66551 0.13132 2.79682 2.99490 7.61244 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:-2.1052,-1.5926,-1.1745;-2.4091,-.6648,-1.3197;-2.7924,-1.9908,-.6305;2.3237,.2749,.1256;-.5854,.8019,2.7326;1.4615,-4.0633,1.0416;-.9354,2.3298,-.2026;-1.0393,3.2591,.0267;1.953,-.2325,-.6805;1.1572,-.7862,-.2975;-.6803,1.8657,.6268;1.5366,.4851,-1.2974;-.0798,.8559,1.9149;-.1441,-.0291,1.4926;2.6421,1.0535,1.4328;1.734,1.079,1.7981;.613,-3.8165,1.4245;.8089,-3.6669,2.3558;.0139,-1.4053,.3882;-.7832,-1.4996,-.203;.2193,-2.297,.762;-2.9081,.9635,-1.5338;-3.7194,1.0361,-1.021;-2.2515,1.4925,-1.0359;.8647,1.5757,-2.0755;.2209,1.9428,-1.4248;.3194,1.1603,-2.7535;2.8273,1.9631,1.1728; 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 611.2603902535 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 2.535e-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 0.049 sec Total time needed 0.057 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:-2.1052,-1.5926,-1.1745;-2.4091,-.6648,-1.3197;-2.7924,-1.9908,-.6305;2.3237,.2749,.1256;-.5854,.8019,2.7326;1.4615,-4.0633,1.0416;-.9354,2.3298,-.2026;-1.0393,3.2591,.0267;1.953,-.2325,-.6805;1.1572,-.7862,-.2975;-.6803,1.8657,.6268;1.5366,.4851,-1.2974;-.0798,.8559,1.9149;-.1441,-.0291,1.4926;2.6421,1.0535,1.4328;1.734,1.079,1.7981;.613,-3.8165,1.4245;.8089,-3.6669,2.3558;.0139,-1.4053,.3882;-.7832,-1.4996,-.203;.2193,-2.297,.762;-2.9081,.9635,-1.5338;-3.7194,1.0361,-1.021;-2.2515,1.4925,-1.0359;.8647,1.5757,-2.0755;.2209,1.9428,-1.4248;.3194,1.1603,-2.7535;2.8273,1.9631,1.1728; 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 2018 GEPOL Volume 1050.5216 GEPOL Surface-area 847.8623 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -687.04316704 611.26039025 -1298.30355729 -2150.37644146 852.07288417 -0.14805935 -1369.66071000 682.61754296 2.00648331 44.999978889935 44.999978889935 89.999957779870 -45.135838199057 -4.028298710306 -49.164136909363 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 -531.4978 -530.6666 -530.6563 -530.6317 -530.6194 -530.6173 -530.4364 -530.1887 -530.1837 -31.9916 -30.8069 -30.7494 -30.6838 -30.4709 -30.3462 -30.2467 -29.9839 -29.7519 -17.1959 -17.0164 -16.6856 -16.4044 -16.3754 -16.2914 -16.2362 -16.1080 -16.0285 -15.9557 -13.8704 -13.4643 -13.0688 -12.8853 -12.6853 -12.4892 -12.2010 -11.9600 -11.6947 -10.6222 -10.5057 -10.4955 -10.4677 -10.4369 -10.3985 -10.1134 -10.0302 2.7160 3.7554 3.9501 4.5049 4.5791 5.0462 5.3709 6.1420 6.2270 7.2711 7.6422 7.8209 8.3049 8.9307 9.1855 9.3899 9.7611 10.0337 10.3356 20.6483 20.9131 21.8118 22.6809 22.9382 23.1309 23.6243 23.7218 23.9862 24.2443 24.6503 25.1084 25.6867 25.8254 26.0312 26.3410 26.5859 26.7232 27.0961 27.4734 27.6062 28.0538 28.2722 28.5577 29.0703 29.9306 30.6349 30.7801 31.0650 31.5395 31.7948 31.9787 32.1495 32.4174 32.7132 32.8343 33.1472 33.5643 33.8635 34.2692 35.3791 36.2658 36.6829 37.9578 38.3519 39.3827 46.5087 46.6671 46.7118 47.5070 47.6599 47.7555 47.8743 48.0096 48.0603 48.0935 48.1427 48.2123 48.2377 48.3132 48.3629 48.3723 48.4067 48.5794 48.6294 48.7221 48.7355 48.9202 49.0911 49.3098 49.3202 50.0954 50.8926 51.5206 52.4719 53.0552 53.3088 53.4880 53.7857 54.4438 54.6318 64.9758 67.1097 67.8691 68.1829 68.9717 69.3379 69.9177 71.8559 72.3779 72.7253 73.1325 73.5945 73.9300 74.3464 74.9857 75.3586 76.7834 77.8760 78.5307 687.1894 687.9907 689.8472 691.0573 693.8489 694.4508 695.2390 696.6694 698.4185 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 -0.912920 0.465067 0.461824 0.498706 0.477488 0.475003 -0.890693 0.478088 -0.899907 0.510994 0.479272 0.503566 -0.889957 0.481758 -0.890147 0.473087 -0.864814 0.475136 -0.945035 0.481680 0.480794 -0.911027 0.461658 0.468746 -0.899587 0.480206 0.475405 0.475606 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 8.9129 0.5349 0.5382 0.5013 0.5225 0.5250 8.8907 0.5219 8.8999 0.4890 0.5207 0.4964 8.8900 0.5182 8.8901 0.5269 8.8648 0.5249 8.9450 0.5183 0.5192 8.9110 0.5383 0.5313 8.8996 0.5198 0.5246 0.5244 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 -0.9129 0.4651 0.4618 0.4987 0.4775 0.4750 -0.8907 0.4781 -0.8999 0.5110 0.4793 0.5036 -0.8900 0.4818 -0.8901 0.4731 -0.8648 0.4751 -0.9450 0.4817 0.4808 -0.9110 0.4617 0.4687 -0.8996 0.4802 0.4754 0.4756 1.6373 0.8106 0.7710 0.7791 0.7583 0.7586 1.7082 0.7569 1.6899 0.7617 0.7921 0.7734 1.7083 0.7841 1.6821 0.7957 1.6948 0.7584 1.6582 0.7959 0.7952 1.6356 0.7716 0.8013 1.6732 0.7924 0.7592 0.7590 1.6373 0.8106 0.7710 0.7791 0.7583 0.7586 1.7082 0.7569 1.6899 0.7617 0.7921 0.7734 1.7083 0.7841 1.6821 0.7957 1.6948 0.7584 1.6582 0.7959 0.7952 1.6356 0.7716 0.8013 1.6732 0.7924 0.7592 0.7590 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.6468 0.7713 0.1884 0.1642 0.5621 0.2195 0.7558 0.7598 0.7550 0.6409 0.1289 0.1450 0.5271 0.5374 0.2324 0.1472 0.2354 0.6482 0.1223 0.1319 0.6724 0.7595 0.7598 0.1632 0.6039 0.6289 0.7721 0.6700 0.6444 0.7589 0 1 0 2 0 19 1 21 3 8 3 14 4 12 5 16 6 7 6 10 6 23 6 25 8 9 8 11 9 18 10 12 11 24 12 13 12 15 13 18 14 15 14 27 16 17 16 20 18 19 18 20 21 22 21 23 24 25 24 26 -0.010525944 -686.974897252007 -1.58713 0.84790 -0.73923 0.76896 0.00748 0.77645 2.66409 0.13125 2.79534 2.99387 7.60980 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:-2.1052,-1.5926,-1.1745;-2.4091,-.6648,-1.3197;-2.7924,-1.9908,-.6305;2.3237,.2749,.1256;-.5854,.8019,2.7326;1.4615,-4.0633,1.0416;-.9354,2.3298,-.2026;-1.0393,3.2591,.0267;1.953,-.2325,-.6805;1.1572,-.7862,-.2975;-.6803,1.8657,.6268;1.5366,.4851,-1.2974;-.0798,.8559,1.9149;-.1441,-.0291,1.4926;2.6421,1.0535,1.4328;1.734,1.079,1.7981;.613,-3.8165,1.4245;.8089,-3.6669,2.3558;.0139,-1.4053,.3882;-.7832,-1.4996,-.203;.2193,-2.297,.762;-2.9081,.9635,-1.5338;-3.7194,1.0361,-1.021;-2.2515,1.4925,-1.0359;.8647,1.5757,-2.0755;.2209,1.9428,-1.4248;.3194,1.1603,-2.7535;2.8273,1.9631,1.1728; 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 611.2603902535 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 2.535e-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 0.013 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:-2.1052,-1.5926,-1.1745;-2.4091,-.6648,-1.3197;-2.7924,-1.9908,-.6305;2.3237,.2749,.1256;-.5854,.8019,2.7326;1.4615,-4.0633,1.0416;-.9354,2.3298,-.2026;-1.0393,3.2591,.0267;1.953,-.2325,-.6805;1.1572,-.7862,-.2975;-.6803,1.8657,.6268;1.5366,.4851,-1.2974;-.0798,.8559,1.9149;-.1441,-.0291,1.4926;2.6421,1.0535,1.4328;1.734,1.079,1.7981;.613,-3.8165,1.4245;.8089,-3.6669,2.3558;.0139,-1.4053,.3882;-.7832,-1.4996,-.203;.2193,-2.297,.762;-2.9081,.9635,-1.5338;-3.7194,1.0361,-1.021;-2.2515,1.4925,-1.0359;.8647,1.5757,-2.0755;.2209,1.9428,-1.4248;.3194,1.1603,-2.7535;2.8273,1.9631,1.1728; 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 2018 GEPOL Volume 1050.5216 GEPOL Surface-area 847.8623 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -687.04319902 611.26039025 -1298.30358927 -2150.37850190 852.07491262 -0.14805897 -1369.66290988 682.61971086 2.00648016 44.999978890583 44.999978890583 89.999957781166 -45.135898377288 -4.028301154033 -49.164199531321 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 -531.4997 -530.6679 -530.6578 -530.6317 -530.6210 -530.6194 -530.4398 -530.1921 -530.1872 -31.9923 -30.8078 -30.7503 -30.6844 -30.4719 -30.3475 -30.2474 -29.9853 -29.7534 -17.1965 -17.0170 -16.6863 -16.4049 -16.3764 -16.2917 -16.2373 -16.1088 -16.0297 -15.9569 -13.8711 -13.4647 -13.0695 -12.8861 -12.6859 -12.4897 -12.2019 -11.9606 -11.6955 -10.6228 -10.5065 -10.4959 -10.4683 -10.4377 -10.3991 -10.1147 -10.0316 2.7156 3.7549 3.9496 4.5044 4.5789 5.0458 5.3703 6.1416 6.2265 7.2706 7.6418 7.8205 8.3042 8.9303 9.1846 9.3891 9.7606 10.0330 10.3348 20.6480 20.9129 21.8114 22.6804 22.9378 23.1304 23.6239 23.7213 23.9858 24.2439 24.6498 25.1078 25.6859 25.8249 26.0308 26.3405 26.5856 26.7225 27.0954 27.4727 27.6058 28.0532 28.2715 28.5572 29.0698 29.9300 30.6340 30.7793 31.0643 31.5387 31.7939 31.9779 32.1489 32.4167 32.7125 32.8336 33.1465 33.5635 33.8629 34.2684 35.3784 36.2650 36.6822 37.9569 38.3512 39.3819 46.5080 46.6665 46.7110 47.5063 47.6596 47.7549 47.8737 48.0092 48.0594 48.0928 48.1424 48.2117 48.2369 48.3125 48.3625 48.3715 48.4061 48.5786 48.6285 48.7216 48.7344 48.9195 49.0903 49.3089 49.3197 50.0948 50.8918 51.5199 52.4714 53.0545 53.3081 53.4874 53.7851 54.4431 54.6311 64.9751 67.1092 67.8681 68.1827 68.9709 69.3372 69.9169 71.8553 72.3773 72.7247 73.1320 73.5938 73.9291 74.3457 74.9850 75.3580 76.7825 77.8755 78.5301 687.1875 687.9890 689.8458 691.0554 693.8477 694.4484 695.2372 696.6673 698.4165 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 -0.912961 0.465085 0.461849 0.498716 0.477502 0.475033 -0.890716 0.478096 -0.899932 0.511002 0.479284 0.503582 -0.890004 0.481786 -0.890158 0.473091 -0.864834 0.475150 -0.945095 0.481699 0.480815 -0.911072 0.461673 0.468765 -0.899583 0.480211 0.475404 0.475612 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 8.9130 0.5349 0.5382 0.5013 0.5225 0.5250 8.8907 0.5219 8.8999 0.4890 0.5207 0.4964 8.8900 0.5182 8.8902 0.5269 8.8648 0.5249 8.9451 0.5183 0.5192 8.9111 0.5383 0.5312 8.8996 0.5198 0.5246 0.5244 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 -0.9130 0.4651 0.4618 0.4987 0.4775 0.4750 -0.8907 0.4781 -0.8999 0.5110 0.4793 0.5036 -0.8900 0.4818 -0.8902 0.4731 -0.8648 0.4751 -0.9451 0.4817 0.4808 -0.9111 0.4617 0.4688 -0.8996 0.4802 0.4754 0.4756 1.6372 0.8105 0.7709 0.7790 0.7583 0.7586 1.7082 0.7569 1.6898 0.7616 0.7921 0.7734 1.7083 0.7841 1.6821 0.7957 1.6947 0.7584 1.6581 0.7959 0.7952 1.6356 0.7716 0.8013 1.6733 0.7924 0.7592 0.7590 1.6372 0.8105 0.7709 0.7790 0.7583 0.7586 1.7082 0.7569 1.6898 0.7616 0.7921 0.7734 1.7083 0.7841 1.6821 0.7957 1.6947 0.7584 1.6581 0.7959 0.7952 1.6356 0.7716 0.8013 1.6733 0.7924 0.7592 0.7590 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6468 0.7713 0.1884 0.1642 0.5621 0.2195 0.7558 0.7598 0.7550 0.6409 0.1289 0.1451 0.5271 0.5374 0.2324 0.1473 0.2354 0.6482 0.1222 0.1319 0.6724 0.7595 0.7598 0.1633 0.6039 0.6289 0.7721 0.6700 0.6444 0.7589 0 1 0 2 0 19 1 21 3 8 3 14 4 12 5 16 6 7 6 10 6 23 6 25 8 9 8 11 9 18 10 12 11 24 12 13 12 15 13 18 14 15 14 27 16 17 16 20 18 19 18 20 21 22 21 23 24 25 24 26 -0.010525944 -686.974929232139 -1.58713 0.84801 -0.73912 0.76896 0.00733 0.77630 2.66409 0.13122 2.79530 2.99377 7.60956