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 O H H H H H O H O H H H O H O H O 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:.6856,.4869,-.1253;.9024,1.9042,.7421;.674,.8629,-1.0122;-.821,.5832,.3534;.3329,-1.1656,-.6246;2.9837,-1.4096,-.1143;-2.8221,-1.3485,-.9156;-2.7357,-.9954,-1.8051;.9541,2.7567,1.2478;.0442,2.9239,1.5019;-2.4983,-.6202,-.3381;2.1946,-.0941,.0499;.0634,-2.0633,-.9162;-.9023,-2.0025,-.945;-1.7866,.6333,.6501;-1.7846,.2543,1.5343;3.1137,-.482,.1027; 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 415 RIJ-ON(X) (HFX calculated with O(N)) on functions 415 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 60 Dim 112 ENuc 272.5093521204 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 2.850e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.007 sec Total time needed 0.012 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 4 cpcm smd true smdsolvent "WATER" 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:.6856,.4869,-.1253;.9024,1.9042,.7421;.674,.8629,-1.0122;-.821,.5832,.3534;.3329,-1.1656,-.6246;2.9837,-1.4096,-.1143;-2.8221,-1.3485,-.9156;-2.7357,-.9954,-1.8051;.9541,2.7567,1.2478;.0442,2.9239,1.5019;-2.4983,-.6202,-.3381;2.1946,-.0941,.0499;.0634,-2.0633,-.9162;-.9023,-2.0025,-.945;-1.7866,.6333,.6501;-1.7846,.2543,1.5343;3.1137,-.482,.1027; 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 1268 GEPOL Volume 700.2157 GEPOL Surface-area 592.7321 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -457.21930374 272.50935212 -729.72865586 -1183.89619853 454.16754267 -0.13574096 -911.70015251 454.48084877 2.00602546 30.000000825694 30.000000825694 60.000001651389 -30.032506487166 -2.678365952888 -32.710872440053 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -529.7211 -529.6054 -529.1579 -529.0747 -529.0736 -528.4874 -29.8506 -29.3873 -29.1971 -29.1042 -29.0107 -27.2565 -15.5254 -15.4215 -15.1411 -14.9690 -14.8137 -12.7631 -12.1933 -11.8735 -11.7738 -11.4883 -11.1574 -9.6927 -9.5687 -9.3187 -9.2639 -9.2384 -8.3683 -8.2870 3.4411 4.7930 4.8863 5.7297 5.8581 7.0208 8.5970 8.8046 9.9056 10.1695 10.6338 22.8265 23.1134 24.0195 24.1403 24.6433 25.1424 25.5654 26.2162 26.4604 26.7772 27.0527 27.1419 27.3133 27.3607 27.9025 28.6286 29.4297 29.8640 31.0371 31.3799 32.2602 32.5596 33.7461 34.5083 34.7593 35.1172 37.4774 38.0719 40.6555 46.6232 48.3218 48.7033 48.8032 48.8861 49.0375 49.1505 49.3138 49.5913 49.6782 49.7177 49.7566 49.9959 50.1896 50.2981 50.4612 50.5175 50.5575 51.1954 51.6855 53.3615 53.8264 54.0978 55.2030 58.4201 68.9425 69.3083 69.6316 70.2705 70.5241 71.2711 74.9549 75.4418 76.3174 77.4152 78.1133 686.3078 691.3560 693.8712 694.5526 694.9514 697.9309 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O -0.952142 0.430797 0.411840 0.447510 0.423357 0.430623 -0.929850 0.448350 -0.975908 0.430790 0.448347 0.435768 -0.993057 0.418201 -0.939484 0.447405 -0.982547 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 8.9521 0.5692 0.5882 0.5525 0.5766 0.5694 8.9299 0.5516 8.9759 0.5692 0.5517 0.5642 8.9931 0.5818 8.9395 0.5526 8.9825 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 -0.9521 0.4308 0.4118 0.4475 0.4234 0.4306 -0.9299 0.4484 -0.9759 0.4308 0.4483 0.4358 -0.9931 0.4182 -0.9395 0.4474 -0.9825 1.6670 0.8550 0.8069 0.8362 0.8618 0.7998 1.5858 0.7833 1.4759 0.8016 0.8298 0.8481 1.4601 0.8485 1.5868 0.7828 1.4690 1.6670 0.8550 0.8069 0.8362 0.8618 0.7998 1.5858 0.7833 1.4759 0.8016 0.8298 0.8481 1.4601 0.8485 1.5868 0.7828 1.4690 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1988 0.7981 0.2267 0.1735 0.2036 0.6508 0.5930 0.6762 0.7999 0.7842 0.6654 0.1090 0.7983 0.1630 0.6412 0.7429 0.7840 0 1 0 2 0 3 0 4 0 11 1 8 3 14 4 12 5 16 6 7 6 10 6 13 8 9 10 14 11 16 12 13 14 15 -0.005304632 -457.181886472371 -1.67334 -0.62897 -2.30231 0.22869 -0.12048 0.10822 -0.61952 0.07203 -0.54748 2.36899 6.02149 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 O H H H H H O H O H H H O H O H O 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:.6803,.4835,-.1245;.9003,1.9031,.7358;.6716,.8607,-1.0103;-.8234,.5843,.3494;.3316,-1.1648,-.6202;2.9831,-1.4044,-.1196;-2.8122,-1.3515,-.9145;-2.7466,-.9938,-1.8048;.9588,2.7465,1.2557;.0474,2.9233,1.5007;-2.4974,-.6174,-.3396;2.2034,-.0825,.0276;.0636,-2.0617,-.9216;-.9019,-2.0066,-.9386;-1.788,.6343,.6485;-1.7847,.2571,1.5334;3.1121,-.4853,.1284; 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 415 RIJ-ON(X) (HFX calculated with O(N)) on functions 415 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 60 Dim 112 ENuc 272.6762595336 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 2.820e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.006 sec Total time needed 0.011 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 4 cpcm smd true smdsolvent "WATER" 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:.6803,.4835,-.1245;.9003,1.9031,.7358;.6716,.8607,-1.0103;-.8234,.5843,.3494;.3316,-1.1648,-.6202;2.9831,-1.4044,-.1196;-2.8122,-1.3515,-.9145;-2.7466,-.9938,-1.8048;.9588,2.7465,1.2557;.0474,2.9233,1.5007;-2.4974,-.6174,-.3396;2.2034,-.0825,.0276;.0636,-2.0617,-.9216;-.9019,-2.0066,-.9386;-1.788,.6343,.6485;-1.7847,.2571,1.5334;3.1121,-.4853,.1284; 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 1267 GEPOL Volume 699.7991 GEPOL Surface-area 592.0965 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -457.21942849 272.67625953 -729.89568802 -1184.25010033 454.35441231 -0.13600057 -911.70201444 454.48258596 2.00602189 30.000001358576 30.000001358576 60.000002717153 -30.032786390299 -2.678505864156 -32.711292254455 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -529.7265 -529.6047 -529.1537 -529.0711 -529.0569 -528.4987 -29.8505 -29.3863 -29.1924 -29.0968 -29.0056 -27.2705 -15.5237 -15.4294 -15.1345 -14.9614 -14.8056 -12.7702 -12.1869 -11.8729 -11.7734 -11.4859 -11.1689 -9.6911 -9.5654 -9.3142 -9.2534 -9.2331 -8.3746 -8.2986 3.4474 4.7915 4.8923 5.7300 5.8591 7.0321 8.6077 8.8205 9.9090 10.1499 10.6624 22.8019 23.1012 24.0325 24.1400 24.6103 25.1420 25.5595 26.2044 26.4714 26.8205 27.0122 27.1685 27.3160 27.3756 27.8967 28.6522 29.4363 29.8641 31.0503 31.3928 32.2708 32.5858 33.7721 34.4807 34.7319 35.1062 37.5266 38.2204 40.6256 46.6319 48.3415 48.7115 48.8047 48.8969 49.0261 49.1517 49.3238 49.5929 49.6803 49.7135 49.7336 49.9911 50.2469 50.3188 50.4649 50.5302 50.5564 51.1773 51.6762 53.3333 53.8066 54.0906 55.2110 58.3764 68.9737 69.2919 69.6390 70.2918 70.5310 71.3534 74.9608 75.4866 76.3406 77.3454 78.1870 686.3119 691.3952 693.8632 694.5857 694.9849 697.9603 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O -0.952068 0.430776 0.412262 0.447827 0.423258 0.430855 -0.929675 0.448341 -0.975884 0.430721 0.448578 0.435128 -0.994525 0.418485 -0.939720 0.447357 -0.981716 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 8.9521 0.5692 0.5877 0.5522 0.5767 0.5691 8.9297 0.5517 8.9759 0.5693 0.5514 0.5649 8.9945 0.5815 8.9397 0.5526 8.9817 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 -0.9521 0.4308 0.4123 0.4478 0.4233 0.4309 -0.9297 0.4483 -0.9759 0.4307 0.4486 0.4351 -0.9945 0.4185 -0.9397 0.4474 -0.9817 1.6678 0.8550 0.8064 0.8359 0.8618 0.7996 1.5866 0.7833 1.4758 0.8016 0.8295 0.8489 1.4586 0.8485 1.5864 0.7828 1.4698 1.6678 0.8550 0.8064 0.8359 0.8618 0.7996 1.5866 0.7833 1.4758 0.8016 0.8295 0.8489 1.4586 0.8485 1.5864 0.7828 1.4698 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1990 0.7979 0.2269 0.1745 0.2032 0.6506 0.5923 0.6752 0.7998 0.7844 0.6648 0.1099 0.7984 0.1633 0.6424 0.7421 0.7841 0 1 0 2 0 3 0 4 0 11 1 8 3 14 4 12 5 16 6 7 6 10 6 13 8 9 10 14 11 16 12 13 14 15 -0.005307672 -457.181919735863 -1.68883 -0.62443 -2.31326 0.27040 -0.11830 0.15209 -0.68759 0.07360 -0.61400 2.39818 6.09570 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 O H H H H H O H O H H H O H O H O 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:.6758,.4844,-.1276;.8988,1.8943,.7454;.6711,.8625,-1.013;-.8251,.585,.3462;.3314,-1.1609,-.6248;2.9972,-1.4012,-.1143;-2.8092,-1.3532,-.9137;-2.7523,-.9931,-1.8041;.961,2.7457,1.2509;.0517,2.9235,1.5038;-2.4958,-.618,-.3392;2.1958,-.0956,.0348;.063,-2.0626,-.9141;-.9018,-2.0053,-.9408;-1.7896,.6359,.6458;-1.7866,.2607,1.5315;3.1125,-.4775,.1192; 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 415 RIJ-ON(X) (HFX calculated with O(N)) on functions 415 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 60 Dim 112 ENuc 272.7867381002 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 2.817e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.007 sec Total time needed 0.011 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 4 cpcm smd true smdsolvent "WATER" 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:.6758,.4844,-.1276;.8988,1.8943,.7454;.6711,.8625,-1.013;-.8251,.585,.3462;.3314,-1.1609,-.6248;2.9972,-1.4012,-.1143;-2.8092,-1.3532,-.9137;-2.7523,-.9931,-1.8041;.961,2.7457,1.2509;.0517,2.9235,1.5038;-2.4958,-.618,-.3392;2.1958,-.0956,.0348;.063,-2.0626,-.9141;-.9018,-2.0053,-.9408;-1.7896,.6359,.6458;-1.7866,.2607,1.5315;3.1125,-.4775,.1192; 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 1262 GEPOL Volume 699.5404 GEPOL Surface-area 591.6811 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -457.21951384 272.78673810 -730.00625194 -1184.48278208 454.47653014 -0.13605813 -911.70738675 454.48787291 2.00601037 30.000003561119 30.000003561119 60.000007122238 -30.033669043487 -2.678644965024 -32.712314008512 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -529.7274 -529.6005 -529.1498 -529.0669 -529.0466 -528.4958 -29.8490 -29.3842 -29.1945 -29.1022 -29.0086 -27.2715 -15.5230 -15.4332 -15.1323 -14.9800 -14.8038 -12.7754 -12.1840 -11.8715 -11.7694 -11.4825 -11.1685 -9.6875 -9.5632 -9.3142 -9.2565 -9.2321 -8.3731 -8.2985 3.4545 4.7923 4.8984 5.7314 5.8596 7.0401 8.6195 8.8247 9.9470 10.1724 10.6664 22.8104 23.1053 24.0225 24.1305 24.6234 25.1589 25.5628 26.2010 26.4812 26.7999 27.0448 27.1600 27.3090 27.3854 27.9023 28.6609 29.4411 29.8521 31.0552 31.3919 32.2851 32.5903 33.7514 34.4883 34.7619 35.1142 37.5065 38.1443 40.6276 46.6390 48.3431 48.7158 48.8005 48.8978 49.0284 49.1532 49.3259 49.5931 49.6774 49.7150 49.7373 49.9936 50.2132 50.3020 50.4645 50.5344 50.5449 51.2054 51.6805 53.3565 53.8312 54.0973 55.2297 58.4143 68.9729 69.3330 69.6613 70.3387 70.5998 71.3281 74.9772 75.5061 76.3726 77.4078 78.2645 686.3188 691.4216 693.8910 694.6243 695.0192 697.9843 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O -0.952172 0.431004 0.412220 0.447993 0.423260 0.431120 -0.929681 0.448340 -0.976000 0.430653 0.448636 0.435522 -0.995305 0.418544 -0.940036 0.447256 -0.981354 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 8.9522 0.5690 0.5878 0.5520 0.5767 0.5689 8.9297 0.5517 8.9760 0.5693 0.5514 0.5645 8.9953 0.5815 8.9400 0.5527 8.9814 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 -0.9522 0.4310 0.4122 0.4480 0.4233 0.4311 -0.9297 0.4483 -0.9760 0.4307 0.4486 0.4355 -0.9953 0.4185 -0.9400 0.4473 -0.9814 1.6672 0.8548 0.8065 0.8357 0.8617 0.7993 1.5868 0.7833 1.4758 0.8016 0.8295 0.8487 1.4577 0.8486 1.5859 0.7829 1.4705 1.6672 0.8548 0.8065 0.8357 0.8617 0.7993 1.5868 0.7833 1.4758 0.8016 0.8295 0.8487 1.4577 0.8486 1.5859 0.7829 1.4705 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.1989 0.7979 0.2275 0.1749 0.2018 0.6505 0.5915 0.6746 0.7998 0.7844 0.6643 0.1104 0.7985 0.1637 0.6434 0.7417 0.7841 0 1 0 2 0 3 0 4 0 11 1 8 3 14 4 12 5 16 6 7 6 10 6 13 8 9 10 14 11 16 12 13 14 15 -0.005308883 -457.181973092012 -1.68637 -0.61675 -2.30312 0.25371 -0.11766 0.13605 -0.65971 0.07467 -0.58503 2.38015 6.04987 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 O H H H H H O H O H H H O H O H O 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:.6713,.4837,-.1319;.9004,1.894,.7385;.6681,.8618,-1.0173;-.8267,.5851,.3432;.3295,-1.1602,-.6186;3.0072,-1.396,-.1155;-2.8083,-1.3554,-.9127;-2.7588,-.9933,-1.8025;.9664,2.7351,1.2613;.0554,2.9212,1.5025;-2.4938,-.6207,-.3381;2.195,-.0984,.0416;.0628,-2.0601,-.9162;-.9025,-2.0047,-.9404;-1.7919,.6381,.6418;-1.7904,.2665,1.529;3.1143,-.4719,.121; 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 415 RIJ-ON(X) (HFX calculated with O(N)) on functions 415 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 60 Dim 112 ENuc 272.8356891243 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 2.820e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.006 sec Total time needed 0.011 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 4 cpcm smd true smdsolvent "WATER" 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:.6713,.4837,-.1319;.9004,1.894,.7385;.6681,.8618,-1.0173;-.8267,.5851,.3432;.3295,-1.1602,-.6186;3.0072,-1.396,-.1155;-2.8083,-1.3554,-.9127;-2.7588,-.9933,-1.8025;.9664,2.7351,1.2613;.0554,2.9212,1.5025;-2.4938,-.6207,-.3381;2.195,-.0984,.0416;.0628,-2.0601,-.9162;-.9025,-2.0047,-.9404;-1.7919,.6381,.6418;-1.7904,.2665,1.529;3.1143,-.4719,.121; 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 1263 GEPOL Volume 699.3548 GEPOL Surface-area 591.2573 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -457.21955661 272.83568912 -730.05524573 -1184.59106709 454.53582135 -0.13610634 -911.70676189 454.48720528 2.00601194 30.000003840542 30.000003840542 60.000007681084 -30.033627588646 -2.678678877781 -32.712306466427 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -529.7254 -529.5952 -529.1464 -529.0840 -529.0337 -528.4999 -29.8469 -29.3804 -29.1930 -29.1039 -29.0046 -27.2729 -15.5244 -15.4315 -15.1266 -14.9902 -14.7971 -12.7779 -12.1814 -11.8701 -11.7671 -11.4785 -11.1708 -9.6828 -9.5621 -9.3102 -9.2658 -9.2264 -8.3735 -8.3010 3.4574 4.7909 4.9002 5.7320 5.8560 7.0401 8.6230 8.8333 9.9693 10.1615 10.6633 22.8169 23.0936 24.0230 24.1231 24.6224 25.1741 25.5705 26.1939 26.4815 26.7930 27.0396 27.1733 27.3115 27.3950 27.9014 28.6572 29.4477 29.8368 31.0584 31.3997 32.2921 32.5990 33.7332 34.4832 34.7649 35.1319 37.5362 38.1001 40.5992 46.6383 48.3446 48.7204 48.7971 48.8985 49.0291 49.1548 49.3324 49.5946 49.6711 49.7228 49.7307 49.9925 50.1877 50.3183 50.4654 50.5272 50.5480 51.2104 51.6818 53.3616 53.8285 54.0976 55.2327 58.4321 68.9806 69.3195 69.6849 70.3497 70.6131 71.3239 74.9924 75.5370 76.3686 77.3573 78.2868 686.3166 691.4251 693.8730 694.6740 695.0121 697.9946 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O -0.952315 0.430991 0.412266 0.448095 0.423444 0.431477 -0.929773 0.448312 -0.975938 0.430573 0.448645 0.435769 -0.995917 0.418408 -0.940202 0.447149 -0.980983 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 8.9523 0.5690 0.5877 0.5519 0.5766 0.5685 8.9298 0.5517 8.9759 0.5694 0.5514 0.5642 8.9959 0.5816 8.9402 0.5529 8.9810 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 -0.9523 0.4310 0.4123 0.4481 0.4234 0.4315 -0.9298 0.4483 -0.9759 0.4306 0.4486 0.4358 -0.9959 0.4184 -0.9402 0.4471 -0.9810 1.6668 0.8548 0.8065 0.8354 0.8615 0.7990 1.5867 0.7833 1.4758 0.8016 0.8295 0.8486 1.4571 0.8487 1.5857 0.7830 1.4712 1.6668 0.8548 0.8065 0.8354 0.8615 0.7990 1.5867 0.7833 1.4758 0.8016 0.8295 0.8486 1.4571 0.8487 1.5857 0.7830 1.4712 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.1989 0.7979 0.2280 0.1754 0.2004 0.6504 0.5908 0.6739 0.7996 0.7845 0.6639 0.1107 0.7986 0.1642 0.6446 0.7416 0.7842 0 1 0 2 0 3 0 4 0 11 1 8 3 14 4 12 5 16 6 7 6 10 6 13 8 9 10 14 11 16 12 13 14 15 -0.005310000 -457.181990674475 -1.68871 -0.60851 -2.29722 0.26186 -0.11648 0.14538 -0.66647 0.07498 -0.59149 2.37660 6.04083 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 O H H H H H O H O H H H O H O H O 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:.6713,.4837,-.1319;.9004,1.894,.7385;.6681,.8618,-1.0173;-.8267,.5851,.3432;.3295,-1.1602,-.6186;3.0072,-1.396,-.1155;-2.8083,-1.3554,-.9127;-2.7588,-.9933,-1.8025;.9664,2.7351,1.2613;.0554,2.9212,1.5025;-2.4938,-.6207,-.3381;2.195,-.0984,.0416;.0628,-2.0601,-.9162;-.9025,-2.0047,-.9404;-1.7919,.6381,.6418;-1.7904,.2665,1.529;3.1143,-.4719,.121; 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 415 RIJ-ON(X) (HFX calculated with O(N)) on functions 415 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 60 Dim 112 ENuc 272.8356891243 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 2.820e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.009 sec Total time needed 0.014 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 4 cpcm smd true smdsolvent "WATER" 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:.6713,.4837,-.1319;.9004,1.894,.7385;.6681,.8618,-1.0173;-.8267,.5851,.3432;.3295,-1.1602,-.6186;3.0072,-1.396,-.1155;-2.8083,-1.3554,-.9127;-2.7588,-.9933,-1.8025;.9664,2.7351,1.2613;.0554,2.9212,1.5025;-2.4938,-.6207,-.3381;2.195,-.0984,.0416;.0628,-2.0601,-.9162;-.9025,-2.0047,-.9404;-1.7919,.6381,.6418;-1.7904,.2665,1.529;3.1143,-.4719,.121; 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 1263 GEPOL Volume 699.3548 GEPOL Surface-area 591.2573 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -457.21956062 272.83568912 -730.05524974 -1184.59128253 454.53603279 -0.13610680 -911.70706398 454.48750336 2.00601129 30.000003839879 30.000003839879 60.000007679759 -30.033635310193 -2.678679343053 -32.712314653246 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -529.7250 -529.5982 -529.1505 -529.0792 -529.0385 -528.4967 -29.8471 -29.3808 -29.1935 -29.1042 -29.0054 -27.2718 -15.5242 -15.4318 -15.1276 -14.9898 -14.7978 -12.7776 -12.1812 -11.8711 -11.7670 -11.4795 -11.1704 -9.6829 -9.5625 -9.3118 -9.2647 -9.2276 -8.3727 -8.3002 3.4573 4.7910 4.9002 5.7319 5.8563 7.0401 8.6232 8.8330 9.9690 10.1616 10.6633 22.8169 23.0935 24.0228 24.1229 24.6226 25.1740 25.5700 26.1933 26.4815 26.7927 27.0388 27.1728 27.3111 27.3948 27.9013 28.6569 29.4477 29.8368 31.0581 31.3995 32.2918 32.5994 33.7332 34.4830 34.7651 35.1315 37.5364 38.1006 40.5990 46.6384 48.3445 48.7197 48.7969 48.8981 49.0290 49.1546 49.3319 49.5939 49.6715 49.7220 49.7305 49.9926 50.1883 50.3183 50.4645 50.5277 50.5474 51.2106 51.6827 53.3618 53.8289 54.0969 55.2326 58.4320 68.9808 69.3191 69.6847 70.3493 70.6128 71.3245 74.9924 75.5364 76.3679 77.3577 78.2866 686.3168 691.4251 693.8728 694.6707 695.0120 697.9951 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O -0.952231 0.430991 0.412246 0.448102 0.423469 0.431476 -0.929767 0.448312 -0.975987 0.430597 0.448638 0.435730 -0.996004 0.418424 -0.940272 0.447168 -0.980891 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 8.9522 0.5690 0.5878 0.5519 0.5765 0.5685 8.9298 0.5517 8.9760 0.5694 0.5514 0.5643 8.9960 0.5816 8.9403 0.5528 8.9809 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 -0.9522 0.4310 0.4122 0.4481 0.4235 0.4315 -0.9298 0.4483 -0.9760 0.4306 0.4486 0.4357 -0.9960 0.4184 -0.9403 0.4472 -0.9809 1.6670 0.8548 0.8065 0.8354 0.8615 0.7990 1.5867 0.7833 1.4758 0.8016 0.8295 0.8486 1.4570 0.8487 1.5856 0.7830 1.4713 1.6670 0.8548 0.8065 0.8354 0.8615 0.7990 1.5867 0.7833 1.4758 0.8016 0.8295 0.8486 1.4570 0.8487 1.5856 0.7830 1.4713 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1989 0.7979 0.2281 0.1755 0.2003 0.6504 0.5907 0.6738 0.7996 0.7845 0.6639 0.1107 0.7985 0.1642 0.6447 0.7416 0.7842 0 1 0 2 0 3 0 4 0 11 1 8 3 14 4 12 5 16 6 7 6 10 6 13 8 9 10 14 11 16 12 13 14 15 -0.005310000 -457.181994684670 -1.68871 -0.60816 -2.29687 0.26186 -0.11656 0.14529 -0.66647 0.07505 -0.59143 2.37623 6.03991