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:-.4503,.1756,-.9871;.5584,1.4975,-.7077;-.7606,.1172,-1.8956;-1.6044,1.2626,-.3456;.9633,-.6011,-1.0193;1.5081,-1.666,.7738;-1.5338,-1.5089,.6587;-1.1459,-.8821,-.028;1.1716,2.2329,-.4502;1.4309,2.0072,.4478;-1.9639,-.9235,1.287;.1483,-1.8459,1.4149;1.8624,-1.0462,-.9807;2.4693,-.3167,-.8251;-2.2228,1.9302,.0424;-1.6423,2.6578,.2762;1.0974,-1.9345,1.6142; 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 281.3859900956 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 2.986e-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 0.013 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:-.4503,.1756,-.9871;.5584,1.4975,-.7077;-.7606,.1172,-1.8956;-1.6044,1.2626,-.3456;.9633,-.6011,-1.0193;1.5081,-1.666,.7738;-1.5338,-1.5089,.6587;-1.1459,-.8821,-.028;1.1716,2.2329,-.4502;1.4309,2.0072,.4478;-1.9639,-.9235,1.287;.1483,-1.8459,1.4149;1.8624,-1.0462,-.9807;2.4693,-.3167,-.8251;-2.2228,1.9302,.0424;-1.6423,2.6578,.2762;1.0974,-1.9345,1.6142; 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 1260 GEPOL Volume 695.2270 GEPOL Surface-area 586.3930 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -457.22113443 281.38599010 -738.60712452 -1201.74526816 463.13814364 -0.12813240 -911.70067728 454.47954285 2.00603238 29.999993185751 29.999993185751 59.999986371501 -30.031958974899 -2.679057950443 -32.711016925341 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 -529.4831 -529.4378 -529.3042 -529.2481 -529.1182 -528.5006 -29.6303 -29.3572 -29.3209 -29.1885 -28.9971 -27.2926 -15.3769 -15.3074 -15.1904 -15.0205 -14.8656 -12.8330 -12.0744 -12.0711 -11.7409 -11.4929 -11.0581 -9.4788 -9.4363 -9.4140 -9.3785 -9.2743 -8.4201 -8.3603 3.3574 4.7663 5.0890 5.6338 6.1521 6.9319 8.6703 9.0478 9.7820 10.2482 10.4876 22.6264 23.4791 23.5407 23.7388 25.0327 25.2110 25.4461 25.9516 26.2318 26.6118 26.9214 27.0253 27.2668 27.4421 28.0214 29.4538 29.6197 30.1884 30.9735 32.1131 32.9461 33.6420 33.8392 34.4699 34.5750 35.4636 36.0428 37.9224 40.3052 46.8275 48.1122 48.5564 48.6607 48.8547 49.0972 49.3276 49.3399 49.4333 49.5640 49.6743 49.7568 49.8667 50.1267 50.3288 50.4111 50.5272 50.6648 51.5103 51.6333 53.2047 54.3212 54.9832 55.1969 58.4554 69.2038 69.2234 69.4764 69.9707 70.3952 71.7066 74.8651 75.1913 76.5120 77.6309 77.8363 686.4204 691.9726 693.0087 694.4984 695.0130 698.1131 -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 -0.956837 0.437395 0.414436 0.434170 0.443970 0.424912 -0.945542 0.446888 -0.968044 0.435972 0.440533 0.425952 -0.943967 0.438500 -0.971623 0.431617 -0.988334 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 8.9568 0.5626 0.5856 0.5658 0.5560 0.5751 8.9455 0.5531 8.9680 0.5640 0.5595 0.5740 8.9440 0.5615 8.9716 0.5684 8.9883 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 -0.9568 0.4374 0.4144 0.4342 0.4440 0.4249 -0.9455 0.4469 -0.9680 0.4360 0.4405 0.4260 -0.9440 0.4385 -0.9716 0.4316 -0.9883 1.6565 0.8492 0.8058 0.8515 0.8399 0.8479 1.5693 0.8352 1.4989 0.7942 0.7914 0.8479 1.5700 0.7966 1.4855 0.8029 1.4721 1.6565 0.8492 0.8058 0.8515 0.8399 0.8479 1.5693 0.8352 1.4989 0.7942 0.7914 0.8479 1.5700 0.7966 1.4855 0.8029 1.4721 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1826 0.7963 0.1805 0.2131 0.2177 0.6510 0.6578 0.6122 0.1334 0.7198 0.6068 0.7878 0.1372 0.7973 0.7160 0.7856 0.7956 0 1 0 2 0 3 0 4 0 7 1 8 3 14 4 12 5 12 5 16 6 7 6 10 6 11 8 9 11 16 12 13 14 15 -0.005621637 -457.182562064007 0.08349 0.09782 0.18130 1.33051 -0.07577 1.25474 -0.36419 0.17248 -0.19172 1.28218 3.25905 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:-.4493,.1782,-.9817;.5566,1.4985,-.7073;-.7584,.118,-1.8906;-1.6022,1.2646,-.3475;.9647,-.5953,-1.0211;1.5085,-1.6697,.7757;-1.5331,-1.5097,.6578;-1.1487,-.8781,-.0262;1.1705,2.2349,-.4565;1.4373,2.0115,.439;-1.9634,-.9283,1.2911;.1472,-1.85,1.414;1.8613,-1.0449,-.9765;2.4707,-.3171,-.8223;-2.2249,1.9305,.035;-1.6468,2.6571,.2802;1.0957,-1.944,1.6127; 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 281.4228241226 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 2.979e-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:-.4493,.1782,-.9817;.5566,1.4985,-.7073;-.7584,.118,-1.8906;-1.6022,1.2646,-.3475;.9647,-.5953,-1.0211;1.5085,-1.6697,.7757;-1.5331,-1.5097,.6578;-1.1487,-.8781,-.0262;1.1705,2.2349,-.4565;1.4373,2.0115,.439;-1.9634,-.9283,1.2911;.1472,-1.85,1.414;1.8613,-1.0449,-.9765;2.4707,-.3171,-.8223;-2.2249,1.9305,.035;-1.6468,2.6571,.2802;1.0957,-1.944,1.6127; 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 1254 GEPOL Volume 694.9303 GEPOL Surface-area 586.0026 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -457.22117228 281.42282412 -738.64399640 -1201.82591629 463.18191989 -0.12836514 -911.70576250 454.48459022 2.00602129 29.999996600588 29.999996600588 59.999993201176 -30.032742826214 -2.679218711588 -32.711961537802 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 -529.4815 -529.4359 -529.2905 -529.2394 -529.1128 -528.5100 -29.6299 -29.3538 -29.3208 -29.1872 -28.9960 -27.3011 -15.3719 -15.3099 -15.1933 -15.0215 -14.8654 -12.8346 -12.0782 -12.0703 -11.7370 -11.4898 -11.0580 -9.4758 -9.4319 -9.4121 -9.3728 -9.2740 -8.4235 -8.3671 3.3635 4.7645 5.0885 5.6361 6.1527 6.9375 8.6781 9.0567 9.8217 10.2752 10.4862 22.6274 23.4830 23.5377 23.7377 25.0221 25.2070 25.4366 25.9444 26.2417 26.6103 26.9203 27.0195 27.2651 27.4448 28.0393 29.4551 29.6196 30.2041 30.9713 32.0992 32.9390 33.6341 33.8324 34.4521 34.5687 35.4795 36.0629 37.9580 40.3237 46.8384 48.1253 48.5701 48.6688 48.8578 49.0955 49.3294 49.3393 49.4311 49.5658 49.6740 49.7662 49.8726 50.1256 50.3306 50.4145 50.5412 50.6705 51.5003 51.6286 53.2088 54.3195 54.9797 55.2000 58.4411 69.2266 69.2602 69.4915 69.9898 70.3848 71.7232 74.9126 75.2587 76.5732 77.6582 77.8864 686.4293 692.0103 693.0813 694.4904 695.0435 698.1566 -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 -0.956824 0.437626 0.414696 0.434461 0.443994 0.424966 -0.945482 0.447001 -0.968434 0.435833 0.440515 0.425919 -0.943876 0.438511 -0.971855 0.431557 -0.988606 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 8.9568 0.5624 0.5853 0.5655 0.5560 0.5750 8.9455 0.5530 8.9684 0.5642 0.5595 0.5741 8.9439 0.5615 8.9719 0.5684 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 -0.9568 0.4376 0.4147 0.4345 0.4440 0.4250 -0.9455 0.4470 -0.9684 0.4358 0.4405 0.4259 -0.9439 0.4385 -0.9719 0.4316 -0.9886 1.6565 0.8491 0.8055 0.8512 0.8397 0.8479 1.5694 0.8350 1.4983 0.7943 0.7913 0.8480 1.5701 0.7964 1.4852 0.8028 1.4717 1.6565 0.8491 0.8055 0.8512 0.8397 0.8479 1.5694 0.8350 1.4983 0.7943 0.7913 0.8480 1.5701 0.7964 1.4852 0.8028 1.4717 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.1828 0.7961 0.1806 0.2130 0.2178 0.6506 0.6574 0.6122 0.1334 0.7198 0.6066 0.7879 0.1375 0.7974 0.7158 0.7857 0.7958 0 1 0 2 0 3 0 4 0 7 1 8 3 14 4 12 5 12 5 16 6 7 6 10 6 11 8 9 11 16 12 13 14 15 -0.005619718 -457.182569918511 0.09361 0.09624 0.18985 1.34060 -0.07838 1.26222 -0.34843 0.16950 -0.17893 1.28890 3.27612 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:-.4493,.1782,-.9817;.5566,1.4985,-.7073;-.7584,.118,-1.8906;-1.6022,1.2646,-.3475;.9647,-.5953,-1.0211;1.5085,-1.6697,.7757;-1.5331,-1.5097,.6578;-1.1487,-.8781,-.0262;1.1705,2.2349,-.4565;1.4373,2.0115,.439;-1.9634,-.9283,1.2911;.1472,-1.85,1.414;1.8613,-1.0449,-.9765;2.4707,-.3171,-.8223;-2.2249,1.9305,.035;-1.6468,2.6571,.2802;1.0957,-1.944,1.6127; 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 281.4228241226 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 2.979e-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 0.204 sec Total time needed 0.210 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:-.4493,.1782,-.9817;.5566,1.4985,-.7073;-.7584,.118,-1.8906;-1.6022,1.2646,-.3475;.9647,-.5953,-1.0211;1.5085,-1.6697,.7757;-1.5331,-1.5097,.6578;-1.1487,-.8781,-.0262;1.1705,2.2349,-.4565;1.4373,2.0115,.439;-1.9634,-.9283,1.2911;.1472,-1.85,1.414;1.8613,-1.0449,-.9765;2.4707,-.3171,-.8223;-2.2249,1.9305,.035;-1.6468,2.6571,.2802;1.0957,-1.944,1.6127; 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 1254 GEPOL Volume 694.9303 GEPOL Surface-area 586.0026 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -457.22117636 281.42282412 -738.64400049 -1201.82594660 463.18194611 -0.12836607 -911.70598768 454.48481131 2.00602081 29.999996601352 29.999996601352 59.999993202704 -30.032749915998 -2.679218722252 -32.711968638250 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 -529.4817 -529.4404 -529.2888 -529.2430 -529.1112 -528.5083 -29.6302 -29.3547 -29.3206 -29.1872 -28.9957 -27.3010 -15.3724 -15.3103 -15.1930 -15.0213 -14.8656 -12.8349 -12.0785 -12.0709 -11.7372 -11.4899 -11.0583 -9.4765 -9.4329 -9.4112 -9.3738 -9.2733 -8.4236 -8.3668 3.3636 4.7644 5.0883 5.6360 6.1530 6.9375 8.6780 9.0567 9.8217 10.2751 10.4859 22.6271 23.4830 23.5381 23.7373 25.0219 25.2074 25.4362 25.9436 26.2423 26.6100 26.9202 27.0194 27.2652 27.4446 28.0391 29.4546 29.6193 30.2041 30.9711 32.0991 32.9392 33.6334 33.8324 34.4512 34.5687 35.4796 36.0632 37.9581 40.3237 46.8382 48.1255 48.5700 48.6684 48.8570 49.0962 49.3295 49.3394 49.4300 49.5651 49.6745 49.7660 49.8726 50.1258 50.3297 50.4150 50.5405 50.6707 51.5002 51.6284 53.2086 54.3195 54.9797 55.1999 58.4408 69.2270 69.2601 69.4914 69.9896 70.3841 71.7231 74.9129 75.2585 76.5731 77.6582 77.8853 686.4290 692.0113 693.0796 694.4889 695.0429 698.1568 -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 -0.956806 0.437628 0.414689 0.434505 0.443993 0.424969 -0.945539 0.447027 -0.968440 0.435833 0.440526 0.425920 -0.943879 0.438509 -0.971905 0.431558 -0.988590 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 8.9568 0.5624 0.5853 0.5655 0.5560 0.5750 8.9455 0.5530 8.9684 0.5642 0.5595 0.5741 8.9439 0.5615 8.9719 0.5684 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 -0.9568 0.4376 0.4147 0.4345 0.4440 0.4250 -0.9455 0.4470 -0.9684 0.4358 0.4405 0.4259 -0.9439 0.4385 -0.9719 0.4316 -0.9886 1.6565 0.8491 0.8055 0.8512 0.8397 0.8479 1.5694 0.8350 1.4983 0.7943 0.7913 0.8480 1.5701 0.7964 1.4851 0.8028 1.4717 1.6565 0.8491 0.8055 0.8512 0.8397 0.8479 1.5694 0.8350 1.4983 0.7943 0.7913 0.8480 1.5701 0.7964 1.4851 0.8028 1.4717 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1828 0.7961 0.1806 0.2130 0.2178 0.6506 0.6574 0.6122 0.1334 0.7198 0.6066 0.7879 0.1374 0.7974 0.7158 0.7857 0.7958 0 1 0 2 0 3 0 4 0 7 1 8 3 14 4 12 5 12 5 16 6 7 6 10 6 11 8 9 11 16 12 13 14 15 -0.005619718 -457.182574002363 0.09361 0.09638 0.18999 1.34060 -0.07849 1.26212 -0.34843 0.16953 -0.17891 1.28881 3.27590