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:.0547,.9209,-.6572;1.3417,1.4706,.0192;.1765,1.0391,-1.6038;-1.4619,1.1783,-.3958;.1566,-.5294,-.4379;1.8061,-1.2839,.7838;-2.6276,-1.5615,-.51;-1.6718,-1.7041,-.3974;2.1991,1.7577,.478;1.9113,2.1328,1.315;-2.7041,-.5929,-.4582;2.5803,.0076,1.0032;.2115,-1.5473,-.2285;.5481,-1.9492,-1.0351;-2.4579,1.2658,-.2332;-2.5426,1.2826,.7253;2.6109,-.9443,1.2099; 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 278.2798361257 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 2.683e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.008 sec Total time needed 0.013 sec -1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 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:.0547,.9209,-.6572;1.3417,1.4706,.0192;.1765,1.0391,-1.6038;-1.4619,1.1783,-.3958;.1566,-.5294,-.4379;1.8061,-1.2839,.7838;-2.6276,-1.5615,-.51;-1.6718,-1.7041,-.3974;2.1991,1.7577,.478;1.9113,2.1328,1.315;-2.7041,-.5929,-.4582;2.5803,.0076,1.0032;.2115,-1.5473,-.2285;.5481,-1.9492,-1.0351;-2.4579,1.2658,-.2332;-2.5426,1.2826,.7253;2.6109,-.9443,1.2099; 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 1246 GEPOL Volume 687.2913 GEPOL Surface-area 564.4949 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -457.22642338 278.27983613 -735.50625951 -1195.66535572 460.15909621 -0.12835796 -911.69491751 454.46849413 2.00606847 29.999991125392 29.999991125392 59.999982250784 -30.030973943583 -2.682917263522 -32.713891207105 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 -529.5003 -529.3645 -529.3577 -529.1422 -529.1251 -528.4456 -29.6255 -29.3836 -29.2338 -29.0072 -28.9683 -27.3211 -15.3652 -15.3272 -15.0833 -15.0523 -14.9411 -12.7083 -12.0571 -12.0292 -11.8565 -11.6463 -11.0306 -9.4433 -9.4186 -9.3668 -9.2952 -9.2723 -8.3399 -8.3172 3.6119 4.8567 4.9857 5.8667 6.8670 6.9198 8.9045 9.3259 9.3691 10.8327 11.1623 22.8100 23.2354 23.6010 23.9482 24.2200 25.9442 26.0057 26.3692 26.4667 26.9245 27.1067 27.2874 27.6443 28.2305 28.2759 28.8457 29.3946 30.7812 31.6927 31.7234 32.3840 32.9384 33.4325 34.1488 34.5898 35.2434 36.7666 39.5494 39.8792 46.3771 48.4608 48.6584 48.9303 49.0234 49.2251 49.2632 49.4242 49.4856 49.6425 49.6484 49.8061 50.1612 50.2549 50.4188 50.4307 50.6996 50.9604 52.1579 52.4816 53.2992 54.0206 55.1245 55.2271 56.5338 69.1613 69.5340 69.7268 70.2643 70.6320 71.7544 74.7214 75.1957 77.9408 78.0295 79.4065 686.2123 692.1469 694.0240 695.2804 695.4399 698.9220 -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 -0.974337 0.444990 0.413947 0.444050 0.452062 0.425932 -0.986497 0.426105 -0.949093 0.440149 0.423466 0.424542 -0.931436 0.443780 -0.948717 0.439609 -0.988551 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 8.9743 0.5550 0.5861 0.5560 0.5479 0.5741 8.9865 0.5739 8.9491 0.5599 0.5765 0.5755 8.9314 0.5562 8.9487 0.5604 8.9886 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 -0.9743 0.4450 0.4139 0.4440 0.4521 0.4259 -0.9865 0.4261 -0.9491 0.4401 0.4235 0.4245 -0.9314 0.4438 -0.9487 0.4396 -0.9886 1.6044 0.8352 0.8051 0.8366 0.8214 0.8463 1.4735 0.8466 1.5637 0.7894 0.8513 0.8510 1.6237 0.7863 1.5632 0.7900 1.4709 1.6044 0.8352 0.8051 0.8366 0.8214 0.8463 1.4735 0.8466 1.5637 0.7894 0.8513 0.8510 1.6237 0.7863 1.5632 0.7900 1.4709 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2358 0.7983 0.2349 0.2712 0.5958 0.5987 0.5382 0.1266 0.7223 0.7207 0.7161 0.1281 0.7900 0.1428 0.1391 0.7121 0.7840 0.7902 0 1 0 2 0 3 0 4 1 8 3 14 4 12 5 12 5 16 6 7 6 10 7 12 8 9 8 11 10 14 11 16 12 13 14 15 -0.005425653 -457.185135867412 0.13250 -0.01665 0.11586 1.05095 -0.09025 0.96071 -0.49557 0.15359 -0.34198 1.02632 2.60869 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:.0545,.9212,-.6579;1.3382,1.4711,.0203;.1781,1.0402,-1.6041;-1.4609,1.1764,-.4004;.1626,-.5286,-.4372;1.8084,-1.2846,.7788;-2.628,-1.5615,-.5035;-1.6722,-1.7044,-.3981;2.1965,1.7557,.4799;1.909,2.1317,1.3165;-2.7036,-.5927,-.4486;2.5779,.0071,1.0042;.2109,-1.5477,-.2322;.5482,-1.9474,-1.0397;-2.4569,1.264,-.2358;-2.5399,1.2866,.7219;2.6081,-.9441,1.2133; 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 278.3654277806 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 2.682e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.007 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:.0545,.9212,-.6579;1.3382,1.4711,.0203;.1781,1.0402,-1.6041;-1.4609,1.1764,-.4004;.1626,-.5286,-.4372;1.8084,-1.2846,.7788;-2.628,-1.5615,-.5035;-1.6722,-1.7044,-.3981;2.1965,1.7557,.4799;1.909,2.1317,1.3165;-2.7036,-.5927,-.4486;2.5779,.0071,1.0042;.2109,-1.5477,-.2322;.5482,-1.9474,-1.0397;-2.4569,1.264,-.2358;-2.5399,1.2866,.7219;2.6081,-.9441,1.2133; 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 1245 GEPOL Volume 687.1270 GEPOL Surface-area 564.2391 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -457.22646095 278.36542778 -735.59188873 -1195.83685228 460.24496355 -0.12841920 -911.70008957 454.47362862 2.00605719 29.999995830990 29.999995830990 59.999991661981 -30.031539733120 -2.683025652412 -32.714565385531 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 -529.5046 -529.3618 -529.3504 -529.1370 -529.1246 -528.4552 -29.6279 -29.3850 -29.2342 -29.0072 -28.9709 -27.3289 -15.3678 -15.3275 -15.0819 -15.0530 -14.9405 -12.7142 -12.0627 -12.0303 -11.8548 -11.6498 -11.0286 -9.4405 -9.4166 -9.3667 -9.2940 -9.2754 -8.3463 -8.3196 3.6136 4.8628 4.9869 5.8680 6.8744 6.9251 8.9160 9.3349 9.3757 10.8443 11.1614 22.8005 23.2323 23.5913 23.9427 24.2183 25.9488 26.0000 26.3670 26.4820 26.9273 27.1131 27.2852 27.6438 28.2415 28.2728 28.8642 29.3934 30.7960 31.6980 31.7344 32.3843 32.9305 33.4312 34.1497 34.5974 35.2427 36.7772 39.5519 39.9091 46.3843 48.4645 48.6595 48.9266 49.0251 49.2216 49.2657 49.4224 49.4879 49.6436 49.6492 49.8085 50.1603 50.2555 50.4171 50.4274 50.6965 50.9553 52.1575 52.4802 53.2977 54.0192 55.1255 55.2313 56.5383 69.1911 69.5641 69.7374 70.2804 70.6319 71.7700 74.7421 75.2199 77.9826 78.0526 79.4087 686.2176 692.1620 694.0492 695.2891 695.4629 698.9268 -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 -0.974232 0.445089 0.414072 0.444127 0.452103 0.425895 -0.986756 0.426017 -0.949126 0.440082 0.423531 0.424541 -0.931470 0.443795 -0.948765 0.439594 -0.988498 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 8.9742 0.5549 0.5859 0.5559 0.5479 0.5741 8.9868 0.5740 8.9491 0.5599 0.5765 0.5755 8.9315 0.5562 8.9488 0.5604 8.9885 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 -0.9742 0.4451 0.4141 0.4441 0.4521 0.4259 -0.9868 0.4260 -0.9491 0.4401 0.4235 0.4245 -0.9315 0.4438 -0.9488 0.4396 -0.9885 1.6046 0.8349 0.8050 0.8364 0.8214 0.8463 1.4732 0.8467 1.5638 0.7895 0.8513 0.8511 1.6236 0.7863 1.5633 0.7900 1.4710 1.6046 0.8349 0.8050 0.8364 0.8214 0.8463 1.4732 0.8467 1.5638 0.7895 0.8513 0.8511 1.6236 0.7863 1.5633 0.7900 1.4710 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2360 0.7982 0.2351 0.2710 0.5954 0.5983 0.5383 0.1264 0.7225 0.7208 0.7157 0.1282 0.7900 0.1431 0.1395 0.7119 0.7840 0.7902 0 1 0 2 0 3 0 4 1 8 3 14 4 12 5 12 5 16 6 7 6 10 7 12 8 9 8 11 10 14 11 16 12 13 14 15 -0.005427257 -457.185150488647 0.14535 -0.01532 0.13003 1.05982 -0.08952 0.97030 -0.50682 0.15224 -0.35458 1.04121 2.64654 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:.0545,.9212,-.6579;1.3382,1.4711,.0203;.1781,1.0402,-1.6041;-1.4609,1.1764,-.4004;.1626,-.5286,-.4372;1.8084,-1.2846,.7788;-2.628,-1.5615,-.5035;-1.6722,-1.7044,-.3981;2.1965,1.7557,.4799;1.909,2.1317,1.3165;-2.7036,-.5927,-.4486;2.5779,.0071,1.0042;.2109,-1.5477,-.2322;.5482,-1.9474,-1.0397;-2.4569,1.264,-.2358;-2.5399,1.2866,.7219;2.6081,-.9441,1.2133; 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 278.3654277806 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 2.682e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.007 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:.0545,.9212,-.6579;1.3382,1.4711,.0203;.1781,1.0402,-1.6041;-1.4609,1.1764,-.4004;.1626,-.5286,-.4372;1.8084,-1.2846,.7788;-2.628,-1.5615,-.5035;-1.6722,-1.7044,-.3981;2.1965,1.7557,.4799;1.909,2.1317,1.3165;-2.7036,-.5927,-.4486;2.5779,.0071,1.0042;.2109,-1.5477,-.2322;.5482,-1.9474,-1.0397;-2.4569,1.264,-.2358;-2.5399,1.2866,.7219;2.6081,-.9441,1.2133; 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 1245 GEPOL Volume 687.1270 GEPOL Surface-area 564.2391 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -457.22642363 278.36542778 -735.59185141 -1195.83590319 460.24405179 -0.12842895 -911.69905432 454.47263070 2.00605932 29.999995832341 29.999995832341 59.999991664683 -30.031652780704 -2.683030499333 -32.714683280036 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 -529.5031 -529.3568 -529.3555 -529.1344 -529.1230 -528.4443 -29.6271 -29.3845 -29.2338 -29.0062 -28.9699 -27.3257 -15.3676 -15.3268 -15.0810 -15.0525 -14.9397 -12.7124 -12.0626 -12.0294 -11.8542 -11.6491 -11.0276 -9.4405 -9.4156 -9.3665 -9.2929 -9.2745 -8.3431 -8.3171 3.6142 4.8631 4.9872 5.8690 6.8750 6.9256 8.9164 9.3353 9.3766 10.8451 11.1625 22.8009 23.2326 23.5915 23.9432 24.2186 25.9496 25.9998 26.3677 26.4822 26.9281 27.1135 27.2857 27.6447 28.2413 28.2738 28.8648 29.3942 30.7964 31.6989 31.7352 32.3855 32.9315 33.4320 34.1503 34.5994 35.2438 36.7796 39.5525 39.9095 46.3852 48.4653 48.6602 48.9271 49.0255 49.2213 49.2666 49.4231 49.4876 49.6443 49.6501 49.8095 50.1616 50.2553 50.4179 50.4281 50.6984 50.9573 52.1589 52.4819 53.2995 54.0201 55.1259 55.2320 56.5387 69.1921 69.5647 69.7383 70.2806 70.6324 71.7717 74.7428 75.2206 77.9843 78.0521 79.4097 686.2208 692.1630 694.0519 695.2922 695.4616 698.9325 -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 -0.974231 0.445166 0.414097 0.444144 0.452131 0.425820 -0.986825 0.426027 -0.949201 0.440088 0.423514 0.424580 -0.931457 0.443783 -0.948764 0.439594 -0.988466 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 8.9742 0.5548 0.5859 0.5559 0.5479 0.5742 8.9868 0.5740 8.9492 0.5599 0.5765 0.5754 8.9315 0.5562 8.9488 0.5604 8.9885 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 -0.9742 0.4452 0.4141 0.4441 0.4521 0.4258 -0.9868 0.4260 -0.9492 0.4401 0.4235 0.4246 -0.9315 0.4438 -0.9488 0.4396 -0.9885 1.6045 0.8348 0.8050 0.8364 0.8214 0.8463 1.4731 0.8467 1.5637 0.7895 0.8513 0.8511 1.6237 0.7863 1.5633 0.7900 1.4711 1.6045 0.8348 0.8050 0.8364 0.8214 0.8463 1.4731 0.8467 1.5637 0.7895 0.8513 0.8511 1.6237 0.7863 1.5633 0.7900 1.4711 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2360 0.7981 0.2352 0.2709 0.5954 0.5982 0.5384 0.1264 0.7226 0.7209 0.7157 0.1282 0.7900 0.1431 0.1397 0.7119 0.7840 0.7902 0 1 0 2 0 3 0 4 1 8 3 14 4 12 5 12 5 16 6 7 6 10 7 12 8 9 8 11 10 14 11 16 12 13 14 15 -0.005427257 -457.185113161299 0.14535 -0.01540 0.12995 1.05982 -0.08945 0.97036 -0.50682 0.15247 -0.35434 1.04118 2.64646