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:.6377,.3596,-.5815;.7715,1.4014,.7489;.9655,.7881,-1.3791;-.8894,.9356,-.5572;.1879,-1.111,-.9506;2.1543,-.1393,.0075;-2.5474,-1.3427,.2656;-2.442,-.3981,.0559;.8249,1.9613,1.5657;.4549,1.402,2.2547;-1.7598,-1.7393,-.1444;3.1427,.2612,1.1055;-.1496,-2.0454,-1.1338;-.5746,-1.9859,-1.9935;-1.8246,1.2914,-.5106;-1.8232,1.8338,.284;3.0515,-.35,.3703; 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 277.6277703598 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 2.943e-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:.6377,.3596,-.5815;.7715,1.4014,.7489;.9655,.7881,-1.3791;-.8894,.9356,-.5572;.1879,-1.111,-.9506;2.1543,-.1393,.0075;-2.5474,-1.3427,.2656;-2.442,-.3981,.0559;.8249,1.9613,1.5657;.4549,1.402,2.2547;-1.7598,-1.7393,-.1444;3.1427,.2612,1.1055;-.1496,-2.0454,-1.1338;-.5746,-1.9859,-1.9935;-1.8246,1.2914,-.5106;-1.8232,1.8338,.284;3.0515,-.35,.3703; 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 1264 GEPOL Volume 698.6664 GEPOL Surface-area 589.9855 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -457.22056628 277.62777036 -734.84833664 -1194.26910410 459.42076745 -0.13209471 -911.68933331 454.46876702 2.00605498 30.000004697890 30.000004697890 60.000009395781 -30.030228239319 -2.678449989818 -32.708678229137 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 -529.5297 -529.4040 -529.3157 -529.2067 -529.1556 -528.5198 -29.6359 -29.3318 -29.3171 -29.1685 -29.0203 -27.3005 -15.3754 -15.3404 -15.1700 -15.0379 -14.8828 -12.6738 -12.0931 -11.9663 -11.8026 -11.4909 -11.2029 -9.5218 -9.4172 -9.4005 -9.3538 -9.3143 -8.3914 -8.3608 3.4155 4.7242 5.0395 5.7896 5.9685 6.9013 8.5015 8.9149 9.6765 10.2696 10.5718 22.7628 23.2351 23.9025 24.0300 24.4188 25.1521 25.9193 26.1095 26.2509 26.6437 26.9309 27.2083 27.2494 27.6241 28.0651 28.3360 29.7270 30.0774 31.0082 31.7218 32.6970 33.1106 33.9651 34.2228 34.6064 35.4136 36.8093 38.1633 40.2132 46.6746 48.1906 48.5350 48.7646 49.0034 49.1259 49.2824 49.3816 49.4506 49.6037 49.6342 49.7376 49.9258 50.0700 50.2897 50.4013 50.4225 50.5754 51.3788 51.6865 53.0626 54.1613 54.8438 55.0980 58.3271 68.9346 69.1395 69.7757 69.8982 70.5808 71.5282 74.7043 75.2069 76.4470 77.4305 77.6889 686.3384 692.0602 692.8803 694.3563 694.9303 697.9894 -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 -0.953955 0.437239 0.413935 0.442530 0.445021 0.433195 -0.984642 0.426241 -0.968008 0.436776 0.423926 0.430318 -0.947859 0.439931 -0.942039 0.440367 -0.972977 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 8.9540 0.5628 0.5861 0.5575 0.5550 0.5668 8.9846 0.5738 8.9680 0.5632 0.5761 0.5697 8.9479 0.5601 8.9420 0.5596 8.9730 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 -0.9540 0.4372 0.4139 0.4425 0.4450 0.4332 -0.9846 0.4262 -0.9680 0.4368 0.4239 0.4303 -0.9479 0.4399 -0.9420 0.4404 -0.9730 1.6619 0.8492 0.8057 0.8422 0.8366 0.8516 1.4762 0.8472 1.4987 0.7934 0.8489 0.8043 1.5632 0.7906 1.5720 0.7943 1.4816 1.6619 0.8492 0.8057 0.8422 0.8366 0.8516 1.4762 0.8472 1.4987 0.7934 0.8489 0.8043 1.5632 0.7906 1.5720 0.7943 1.4816 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1803 0.7965 0.2099 0.2226 0.1853 0.6518 0.6153 0.6051 0.6582 0.7181 0.7213 0.1334 0.7971 0.1326 0.7960 0.7894 0.7854 0 1 0 2 0 3 0 4 0 5 1 8 3 14 4 12 5 16 6 7 6 10 7 14 8 9 10 12 11 16 12 13 14 15 -0.005467739 -457.182440313953 0.16944 -0.19816 -0.02872 1.24270 -0.04882 1.19388 -0.43997 0.09619 -0.34378 1.24272 3.15875 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:.6342,.3622,-.5796;.7868,1.3979,.7493;.9625,.7871,-1.3782;-.8839,.9546,-.5646;.1834,-1.1086,-.9465;2.1539,-.1336,.0023;-2.5482,-1.349,.2626;-2.4445,-.4037,.0584;.8207,1.9676,1.5593;.4592,1.4073,2.2507;-1.759,-1.7384,-.1503;3.1406,.2575,1.1038;-.1464,-2.0446,-1.1308;-.5658,-1.9865,-1.9937;-1.8281,1.2848,-.5022;-1.8258,1.8307,.2894;3.0407,-.363,.3776; 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 277.8036208038 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 2.946e-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 0.015 sec Total time needed 0.020 sec -1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 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:.6342,.3622,-.5796;.7868,1.3979,.7493;.9625,.7871,-1.3782;-.8839,.9546,-.5646;.1834,-1.1086,-.9465;2.1539,-.1336,.0023;-2.5482,-1.349,.2626;-2.4445,-.4037,.0584;.8207,1.9676,1.5593;.4592,1.4073,2.2507;-1.759,-1.7384,-.1503;3.1406,.2575,1.1038;-.1464,-2.0446,-1.1308;-.5658,-1.9865,-1.9937;-1.8281,1.2848,-.5022;-1.8258,1.8307,.2894;3.0407,-.363,.3776; 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 1264 GEPOL Volume 698.2795 GEPOL Surface-area 589.4547 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -457.22061911 277.80362080 -735.02423991 -1194.63355191 459.60931200 -0.13236402 -911.69985369 454.47923458 2.00603192 30.000006739569 30.000006739569 60.000013479139 -30.031684215393 -2.678661013148 -32.710345228541 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 -529.5194 -529.4068 -529.2999 -529.2047 -529.1460 -528.5257 -29.6365 -29.3355 -29.3217 -29.1731 -29.0227 -27.3121 -15.3668 -15.3400 -15.1740 -15.0311 -14.8810 -12.6757 -12.1113 -11.9728 -11.8039 -11.4870 -11.2070 -9.5131 -9.4191 -9.4018 -9.3522 -9.3097 -8.3933 -8.3699 3.4237 4.7270 5.0438 5.7920 5.9761 6.9184 8.5242 8.9372 9.7290 10.2542 10.5694 22.7351 23.2399 23.9267 24.0103 24.3958 25.1463 25.9385 26.0989 26.2747 26.6266 26.9319 27.1947 27.2847 27.6388 28.0646 28.3704 29.7549 30.1077 31.0091 31.7345 32.6880 33.1373 33.9642 34.2007 34.5873 35.4133 36.8319 38.2204 40.2141 46.6884 48.1972 48.5435 48.7676 48.9960 49.1221 49.2980 49.3779 49.4386 49.6012 49.6404 49.7474 49.9305 50.0816 50.2840 50.4012 50.4120 50.5924 51.3737 51.6661 53.0676 54.1305 54.8904 55.1118 58.2857 69.0037 69.1716 69.7774 69.9152 70.5687 71.6352 74.7852 75.2628 76.4941 77.4158 77.7364 686.3577 692.0510 692.9889 694.3572 694.9500 698.0556 -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 -0.954126 0.437394 0.414292 0.442408 0.444870 0.433360 -0.985186 0.426262 -0.968184 0.436641 0.423698 0.430550 -0.947606 0.439983 -0.941672 0.440117 -0.972802 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 8.9541 0.5626 0.5857 0.5576 0.5551 0.5666 8.9852 0.5737 8.9682 0.5634 0.5763 0.5694 8.9476 0.5600 8.9417 0.5599 8.9728 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 -0.9541 0.4374 0.4143 0.4424 0.4449 0.4334 -0.9852 0.4263 -0.9682 0.4366 0.4237 0.4306 -0.9476 0.4400 -0.9417 0.4401 -0.9728 1.6618 0.8491 0.8052 0.8420 0.8369 0.8516 1.4757 0.8473 1.4984 0.7935 0.8492 0.8040 1.5636 0.7905 1.5727 0.7946 1.4820 1.6618 0.8491 0.8052 0.8420 0.8369 0.8516 1.4757 0.8473 1.4984 0.7935 0.8492 0.8040 1.5636 0.7905 1.5727 0.7946 1.4820 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.1804 0.7962 0.2103 0.2229 0.1850 0.6516 0.6157 0.6052 0.6582 0.7180 0.7212 0.1339 0.7973 0.1331 0.7960 0.7895 0.7854 0 1 0 2 0 3 0 4 0 5 1 8 3 14 4 12 5 16 6 7 6 10 7 14 8 9 10 12 11 16 12 13 14 15 -0.005469487 -457.182457533383 0.21612 -0.19391 0.02221 1.28126 -0.05223 1.22904 -0.46653 0.09561 -0.37091 1.28398 3.26362 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:.6342,.3622,-.5796;.7868,1.3979,.7493;.9625,.7871,-1.3782;-.8839,.9546,-.5646;.1834,-1.1086,-.9465;2.1539,-.1336,.0023;-2.5482,-1.349,.2626;-2.4445,-.4037,.0584;.8207,1.9676,1.5593;.4592,1.4073,2.2507;-1.759,-1.7384,-.1503;3.1406,.2575,1.1038;-.1464,-2.0446,-1.1308;-.5658,-1.9865,-1.9937;-1.8281,1.2848,-.5022;-1.8258,1.8307,.2894;3.0407,-.363,.3776; 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 277.8036208038 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 2.946e-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:.6342,.3622,-.5796;.7868,1.3979,.7493;.9625,.7871,-1.3782;-.8839,.9546,-.5646;.1834,-1.1086,-.9465;2.1539,-.1336,.0023;-2.5482,-1.349,.2626;-2.4445,-.4037,.0584;.8207,1.9676,1.5593;.4592,1.4073,2.2507;-1.759,-1.7384,-.1503;3.1406,.2575,1.1038;-.1464,-2.0446,-1.1308;-.5658,-1.9865,-1.9937;-1.8281,1.2848,-.5022;-1.8258,1.8307,.2894;3.0407,-.363,.3776; 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 1264 GEPOL Volume 698.2795 GEPOL Surface-area 589.4547 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -457.22063720 277.80362080 -735.02425801 -1194.63450117 459.61024317 -0.13236410 -911.70098444 454.48034723 2.00602950 30.000006738854 30.000006738854 60.000013477709 -30.031717005946 -2.678661979284 -32.710378985230 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 -529.5202 -529.4067 -529.3032 -529.2024 -529.1495 -528.5307 -29.6370 -29.3358 -29.3222 -29.1731 -29.0237 -27.3140 -15.3670 -15.3404 -15.1746 -15.0318 -14.8810 -12.6769 -12.1116 -11.9731 -11.8043 -11.4873 -11.2077 -9.5137 -9.4197 -9.4022 -9.3517 -9.3108 -8.3949 -8.3713 3.4234 4.7268 5.0437 5.7915 5.9759 6.9182 8.5239 8.9369 9.7286 10.2539 10.5689 22.7350 23.2397 23.9264 24.0100 24.3955 25.1458 25.9382 26.0987 26.2740 26.6262 26.9314 27.1944 27.2848 27.6385 28.0641 28.3700 29.7544 30.1072 31.0088 31.7342 32.6872 33.1366 33.9641 34.2006 34.5868 35.4128 36.8305 38.2193 40.2136 46.6877 48.1967 48.5429 48.7676 48.9958 49.1214 49.2977 49.3777 49.4381 49.6016 49.6396 49.7469 49.9300 50.0811 50.2836 50.4005 50.4122 50.5914 51.3728 51.6649 53.0668 54.1301 54.8900 55.1113 58.2852 69.0032 69.1714 69.7771 69.9147 70.5686 71.6343 74.7845 75.2624 76.4940 77.4153 77.7360 686.3557 692.0485 692.9891 694.3567 694.9486 698.0529 -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 -0.954213 0.437418 0.414324 0.442417 0.444886 0.433358 -0.985231 0.426290 -0.968221 0.436662 0.423710 0.430541 -0.947597 0.439981 -0.941672 0.440121 -0.972774 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 8.9542 0.5626 0.5857 0.5576 0.5551 0.5666 8.9852 0.5737 8.9682 0.5633 0.5763 0.5695 8.9476 0.5600 8.9417 0.5599 8.9728 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 -0.9542 0.4374 0.4143 0.4424 0.4449 0.4334 -0.9852 0.4263 -0.9682 0.4367 0.4237 0.4305 -0.9476 0.4400 -0.9417 0.4401 -0.9728 1.6617 0.8491 0.8052 0.8420 0.8369 0.8516 1.4756 0.8473 1.4984 0.7935 0.8492 0.8040 1.5636 0.7905 1.5727 0.7945 1.4820 1.6617 0.8491 0.8052 0.8420 0.8369 0.8516 1.4756 0.8473 1.4984 0.7935 0.8492 0.8040 1.5636 0.7905 1.5727 0.7945 1.4820 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1803 0.7961 0.2103 0.2229 0.1850 0.6516 0.6157 0.6052 0.6582 0.7179 0.7211 0.1339 0.7973 0.1331 0.7960 0.7895 0.7854 0 1 0 2 0 3 0 4 0 5 1 8 3 14 4 12 5 16 6 7 6 10 7 14 8 9 10 12 11 16 12 13 14 15 -0.005469487 -457.182475631756 0.21612 -0.19415 0.02197 1.28126 -0.05251 1.22876 -0.46653 0.09574 -0.37078 1.28367 3.26283