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:.0755,.7082,-1.2431;1.3634,1.5605,-.8433;-.468,1.0825,-1.9403;-.6303,.785,-.0022;.1181,-.8388,-1.2785;1.7705,-.3419,1.1139;-2.4857,-1.5772,-.0345;-1.6635,-1.8211,-.4931;2.1642,2.0551,-.5008;2.1471,1.8755,.4435;-2.2322,-.7559,.4114;.4118,.0671,1.6683;.1164,-1.8495,-1.1837;.519,-1.994,-.3215;-1.0716,.7276,.9512;-1.289,1.6285,1.2066;1.2653,-.3356,1.93; 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 286.7969294840 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 2.574e-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:.0755,.7082,-1.2431;1.3634,1.5605,-.8433;-.468,1.0825,-1.9403;-.6303,.785,-.0022;.1181,-.8388,-1.2785;1.7705,-.3419,1.1139;-2.4857,-1.5772,-.0345;-1.6635,-1.8211,-.4931;2.1642,2.0551,-.5008;2.1471,1.8755,.4435;-2.2322,-.7559,.4114;.4118,.0671,1.6683;.1164,-1.8495,-1.1837;.519,-1.994,-.3215;-1.0716,.7276,.9512;-1.289,1.6285,1.2066;1.2653,-.3356,1.93; 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 1271 GEPOL Volume 695.4541 GEPOL Surface-area 587.2212 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -457.21904290 286.79692948 -744.01597238 -1212.43317868 468.41720630 -0.12876396 -911.70134672 454.48230382 2.00602166 30.000040774639 30.000040774639 60.000081549278 -30.032964840597 -2.680564025017 -32.713528865615 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 -529.5178 -529.4090 -529.3477 -529.2444 -529.0327 -528.3881 -29.6821 -29.4555 -29.1244 -29.0955 -28.9711 -27.2899 -15.5708 -15.2744 -15.1620 -15.0185 -14.9408 -12.8055 -12.2615 -11.9426 -11.8481 -11.3608 -10.8236 -9.6024 -9.4505 -9.3807 -9.3325 -9.2322 -8.3273 -8.3009 3.0610 4.8548 5.0787 5.6006 6.5418 7.4457 8.5561 8.9018 9.3073 10.6526 11.1789 22.6889 22.9263 23.7268 23.8150 24.3633 25.0468 25.6699 25.9668 26.2534 26.6710 27.0135 27.2175 27.4133 27.6392 28.5454 28.9155 29.2710 30.7850 30.9710 32.2492 32.6025 33.1500 33.4598 34.5714 35.5188 35.5766 35.7664 37.0687 39.2739 46.7704 48.2294 48.5242 48.8772 49.0630 49.0797 49.2229 49.4087 49.4393 49.5735 49.7447 49.8120 50.0003 50.1758 50.3727 50.6091 50.8572 51.0986 51.2416 52.3962 53.2689 54.2643 54.6878 55.1466 56.1436 68.3414 68.6981 69.4928 69.8978 70.9510 72.2384 74.5205 75.1302 77.6690 78.3233 79.4112 686.6355 691.0559 692.2162 694.7076 695.9135 699.2613 -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 -0.975604 0.434722 0.413356 0.454430 0.443199 0.439368 -0.975931 0.424690 -0.984652 0.424214 0.428990 0.440447 -0.951113 0.433058 -0.939594 0.443839 -0.953416 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 8.9756 0.5653 0.5866 0.5456 0.5568 0.5606 8.9759 0.5753 8.9847 0.5758 0.5710 0.5596 8.9511 0.5669 8.9396 0.5562 8.9534 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 -0.9756 0.4347 0.4134 0.4544 0.4432 0.4394 -0.9759 0.4247 -0.9847 0.4242 0.4290 0.4404 -0.9511 0.4331 -0.9396 0.4438 -0.9534 1.5978 0.8495 0.8079 0.8133 0.8380 0.7998 1.4877 0.8491 1.4673 0.8121 0.8394 0.8393 1.5591 0.8028 1.6121 0.7873 1.5223 1.5978 0.8495 0.8079 0.8133 0.8380 0.7998 1.4877 0.8491 1.4673 0.8121 0.8394 0.8393 1.5591 0.8028 1.6121 0.7873 1.5223 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2162 0.7979 0.2813 0.2386 0.6344 0.5170 0.5966 0.7822 0.7183 0.7346 0.1358 0.7950 0.1080 0.1571 0.6844 0.7857 0.7818 0 1 0 2 0 3 0 4 1 8 3 14 4 12 5 16 6 7 6 10 7 12 8 9 10 14 11 14 11 16 12 13 14 15 -0.005913062 -457.181367070664 -0.05930 -0.04925 -0.10856 1.46617 -0.23321 1.23295 0.09495 0.37669 0.47164 1.32454 3.36671 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:.0738,.7095,-1.2435;1.3618,1.563,-.8433;-.4701,1.0852,-1.9404;-.6306,.7859,-.0005;.1136,-.8395,-1.2799;1.7694,-.3451,1.1155;-2.4787,-1.5898,-.0182;-1.6655,-1.8133,-.5047;2.173,2.0423,-.5032;2.1466,1.8815,.4436;-2.2355,-.7522,.4045;.4116,.0713,1.6702;.1208,-1.8503,-1.185;.5216,-1.9918,-.3217;-1.0733,.7273,.9514;-1.2905,1.6282,1.207;1.2632,-.3364,1.9321; 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 286.7008216280 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 2.573e-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:.0738,.7095,-1.2435;1.3618,1.563,-.8433;-.4701,1.0852,-1.9404;-.6306,.7859,-.0005;.1136,-.8395,-1.2799;1.7694,-.3451,1.1155;-2.4787,-1.5898,-.0182;-1.6655,-1.8133,-.5047;2.173,2.0423,-.5032;2.1466,1.8815,.4436;-2.2355,-.7522,.4045;.4116,.0713,1.6702;.1208,-1.8503,-1.185;.5216,-1.9918,-.3217;-1.0733,.7273,.9514;-1.2905,1.6282,1.207;1.2632,-.3364,1.9321; 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 1269 GEPOL Volume 695.6695 GEPOL Surface-area 587.5627 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -457.21903458 286.70082163 -743.91985621 -1212.24595359 468.32609737 -0.12888655 -911.69609310 454.47705852 2.00603326 30.000041042817 30.000041042817 60.000082085634 -30.032122019799 -2.680434390342 -32.712556410140 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 -529.5228 -529.4103 -529.3480 -529.2622 -529.0283 -528.3937 -29.6781 -29.4499 -29.1232 -29.0974 -28.9731 -27.2844 -15.5683 -15.2686 -15.1654 -15.0148 -14.9437 -12.8017 -12.2597 -11.9439 -11.8446 -11.3616 -10.8244 -9.5996 -9.4527 -9.3766 -9.3433 -9.2303 -8.3246 -8.3040 3.0604 4.8550 5.0793 5.5967 6.5207 7.4276 8.5358 8.8810 9.3024 10.6500 11.1863 22.6968 22.9343 23.7383 23.8208 24.3708 25.0455 25.6496 25.9799 26.2685 26.6461 27.0027 27.2284 27.3999 27.6469 28.5343 28.8921 29.2650 30.7827 30.9595 32.2380 32.6142 33.1358 33.4515 34.5710 35.4983 35.6176 35.7703 37.0607 39.2510 46.7507 48.2223 48.5223 48.8751 49.0675 49.0768 49.2177 49.4085 49.4445 49.5754 49.7445 49.8124 50.0210 50.1821 50.3727 50.6123 50.8431 51.1042 51.2375 52.3966 53.2794 54.2510 54.6681 55.1191 56.1280 68.2705 68.6672 69.5058 69.9161 70.9518 72.2183 74.4362 75.0893 77.6074 78.3214 79.4193 686.6116 691.0488 692.2244 694.6758 695.8944 699.2148 -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 -0.975794 0.434662 0.413113 0.454521 0.443120 0.439206 -0.975832 0.424592 -0.984507 0.424477 0.429097 0.440476 -0.951155 0.433037 -0.939349 0.443885 -0.953549 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 8.9758 0.5653 0.5869 0.5455 0.5569 0.5608 8.9758 0.5754 8.9845 0.5755 0.5709 0.5595 8.9512 0.5670 8.9393 0.5561 8.9535 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 -0.9758 0.4347 0.4131 0.4545 0.4431 0.4392 -0.9758 0.4246 -0.9845 0.4245 0.4291 0.4405 -0.9512 0.4330 -0.9393 0.4439 -0.9535 1.5976 0.8496 0.8081 0.8134 0.8382 0.8001 1.4878 0.8490 1.4674 0.8117 0.8392 0.8392 1.5589 0.8030 1.6125 0.7872 1.5219 1.5976 0.8496 0.8081 0.8134 0.8382 0.8001 1.4878 0.8490 1.4674 0.8117 0.8392 0.8392 1.5589 0.8030 1.6125 0.7872 1.5219 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.2162 0.7981 0.2809 0.2386 0.6344 0.5175 0.5966 0.7822 0.7184 0.7344 0.1354 0.7950 0.1079 0.1571 0.6844 0.7857 0.7819 0 1 0 2 0 3 0 4 1 8 3 14 4 12 5 16 6 7 6 10 7 12 8 9 10 14 11 14 11 16 12 13 14 15 -0.005909888 -457.181383942974 -0.09415 -0.04950 -0.14364 1.52773 -0.23466 1.29307 0.06063 0.38097 0.44160 1.37393 3.49226 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:.0738,.7095,-1.2435;1.3618,1.563,-.8433;-.4701,1.0852,-1.9404;-.6306,.7859,-.0005;.1136,-.8395,-1.2799;1.7694,-.3451,1.1155;-2.4787,-1.5898,-.0182;-1.6655,-1.8133,-.5047;2.173,2.0423,-.5032;2.1466,1.8815,.4436;-2.2355,-.7522,.4045;.4116,.0713,1.6702;.1208,-1.8503,-1.185;.5216,-1.9918,-.3217;-1.0733,.7273,.9514;-1.2905,1.6282,1.207;1.2632,-.3364,1.9321; 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 286.7008216280 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 2.573e-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:.0738,.7095,-1.2435;1.3618,1.563,-.8433;-.4701,1.0852,-1.9404;-.6306,.7859,-.0005;.1136,-.8395,-1.2799;1.7694,-.3451,1.1155;-2.4787,-1.5898,-.0182;-1.6655,-1.8133,-.5047;2.173,2.0423,-.5032;2.1466,1.8815,.4436;-2.2355,-.7522,.4045;.4116,.0713,1.6702;.1208,-1.8503,-1.185;.5216,-1.9918,-.3217;-1.0733,.7273,.9514;-1.2905,1.6282,1.207;1.2632,-.3364,1.9321; 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 1269 GEPOL Volume 695.6695 GEPOL Surface-area 587.5627 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -457.21900582 286.70082163 -743.91982745 -1212.24437381 468.32454636 -0.12888498 -911.69422981 454.47522399 2.00603725 30.000041046354 30.000041046354 60.000082092708 -30.032068737727 -2.680432424930 -32.712501162657 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 -529.5158 -529.4132 -529.3491 -529.2496 -529.0307 -528.3899 -29.6769 -29.4477 -29.1218 -29.0977 -28.9732 -27.2833 -15.5680 -15.2672 -15.1652 -15.0133 -14.9433 -12.8012 -12.2590 -11.9422 -11.8439 -11.3604 -10.8244 -9.5974 -9.4508 -9.3766 -9.3414 -9.2311 -8.3240 -8.3029 3.0607 4.8553 5.0794 5.5970 6.5212 7.4279 8.5365 8.8820 9.3025 10.6502 11.1863 22.6970 22.9347 23.7384 23.8218 24.3715 25.0456 25.6501 25.9804 26.2697 26.6467 27.0041 27.2306 27.3997 27.6489 28.5353 28.8924 29.2653 30.7830 30.9600 32.2389 32.6147 33.1361 33.4516 34.5717 35.4991 35.6177 35.7709 37.0612 39.2524 46.7513 48.2238 48.5241 48.8751 49.0673 49.0775 49.2176 49.4101 49.4444 49.5782 49.7445 49.8118 50.0222 50.1822 50.3754 50.6121 50.8438 51.1049 51.2384 52.3971 53.2803 54.2512 54.6685 55.1202 56.1283 68.2729 68.6686 69.5058 69.9157 70.9515 72.2188 74.4387 75.0906 77.6073 78.3214 79.4191 686.6132 691.0529 692.2299 694.6782 695.8943 699.2159 -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 -0.975724 0.434660 0.413082 0.454524 0.443113 0.439166 -0.975685 0.424524 -0.984540 0.424495 0.429036 0.440446 -0.951180 0.433047 -0.939403 0.443903 -0.953464 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 8.9757 0.5653 0.5869 0.5455 0.5569 0.5608 8.9757 0.5755 8.9845 0.5755 0.5710 0.5596 8.9512 0.5670 8.9394 0.5561 8.9535 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 -0.9757 0.4347 0.4131 0.4545 0.4431 0.4392 -0.9757 0.4245 -0.9845 0.4245 0.4290 0.4404 -0.9512 0.4330 -0.9394 0.4439 -0.9535 1.5977 0.8496 0.8081 0.8134 0.8382 0.8001 1.4879 0.8491 1.4674 0.8117 0.8392 0.8392 1.5588 0.8030 1.6124 0.7872 1.5220 1.5977 0.8496 0.8081 0.8134 0.8382 0.8001 1.4879 0.8491 1.4674 0.8117 0.8392 0.8392 1.5588 0.8030 1.6124 0.7872 1.5220 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2162 0.7981 0.2809 0.2386 0.6344 0.5175 0.5966 0.7822 0.7185 0.7345 0.1354 0.7950 0.1079 0.1570 0.6844 0.7857 0.7819 0 1 0 2 0 3 0 4 1 8 3 14 4 12 5 16 6 7 6 10 7 12 8 9 10 14 11 14 11 16 12 13 14 15 -0.005909888 -457.181355180910 -0.09415 -0.04937 -0.14351 1.52773 -0.23517 1.29256 0.06063 0.38133 0.44196 1.37355 3.49130