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 17 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:1.2371,-1.8266,-.1126;.5495,-2.4975,-.0586;1.1366,-1.2942,.712;-1.535,.6057,.9332;-2.3235,-1.5131,1.0264;1.3777,-.0875,-2.669;.2447,2.2577,-.9664;.3831,1.3884,-1.4102;1.0059,-.3124,2.1157;.2879,.3173,1.8637;-.4653,2.6717,-1.4662;1.8097,.2161,2.0977;-2.2571,-.9795,.2281;-1.4323,-1.2704,-.1738;-.9774,1.3195,1.2929;-.5467,1.7084,.4998;.5814,-.1562,-2.1337;.8205,-.777,-1.4065; 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 426 RIJ-ON(X) (HFX calculated with O(N)) on functions 426 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 60 Dim 114 ENuc 292.7806567373 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 3.310e-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 0.050 sec Total time needed 0.054 sec 0 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:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:1.2371,-1.8266,-.1126;.5495,-2.4975,-.0586;1.1366,-1.2942,.712;-1.535,.6057,.9332;-2.3235,-1.5131,1.0264;1.3777,-.0875,-2.669;.2447,2.2577,-.9664;.3831,1.3884,-1.4102;1.0059,-.3124,2.1157;.2879,.3173,1.8637;-.4653,2.6717,-1.4662;1.8097,.2161,2.0977;-2.2571,-.9795,.2281;-1.4323,-1.2704,-.1738;-.9774,1.3195,1.2929;-.5467,1.7084,.4998;.5814,-.1562,-2.1337;.8205,-.777,-1.4065; 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 1328 GEPOL Volume 713.9630 GEPOL Surface-area 603.5467 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -457.71302707 292.78065674 -750.49368381 -1213.61186640 463.11818259 -0.06498943 -912.60012644 454.88709937 2.00621237 30.000028215128 30.000028215128 60.000056430257 -30.071014747183 -2.676039571896 -32.747054319079 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 -530.4287 -530.0833 -530.0178 -530.0011 -529.9607 -529.7537 -30.4636 -30.3201 -30.0737 -29.9862 -29.5847 -29.4145 -16.0608 -15.8778 -15.8217 -15.8153 -15.7775 -15.5821 -13.0295 -12.8266 -12.5365 -12.0753 -12.0442 -11.5893 -10.2258 -10.0037 -9.9645 -9.9374 -9.8274 -9.7006 2.6864 4.3411 4.6819 4.9421 5.5444 6.5919 7.3352 8.1155 8.6822 9.1548 9.8959 9.9497 22.1684 22.6899 23.2768 23.9064 24.0796 24.5287 25.1374 25.3829 26.0022 26.2644 26.7691 26.9847 27.2914 27.7433 27.9610 28.4903 28.9058 29.4402 30.9421 31.4439 31.6705 31.9705 32.7685 33.2232 33.4585 34.0119 34.7259 36.0353 37.4999 38.9578 47.2152 47.7893 47.9130 48.2326 48.3224 48.4536 48.5361 48.6055 48.6813 48.7253 48.7878 48.9444 49.0393 49.0592 49.2563 49.4565 49.5225 49.6666 51.3954 52.0362 53.1414 54.1457 54.5923 55.0843 65.1621 68.4635 69.0927 69.2372 69.6854 70.4301 72.6995 74.5864 75.0015 75.1940 75.5431 75.9306 687.9835 688.3472 690.3437 694.9571 695.7744 696.4487 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H -0.915817 0.461104 0.459887 0.445910 0.467523 0.458605 -0.918951 0.458687 -0.918701 0.455724 0.456135 0.457786 -0.875494 0.459621 -0.947494 0.450628 -0.919894 0.464742 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 8.9158 0.5389 0.5401 0.5541 0.5325 0.5414 8.9190 0.5413 8.9187 0.5443 0.5439 0.5422 8.8755 0.5404 8.9475 0.5494 8.9199 0.5353 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 1.0000 -0.9158 0.4611 0.4599 0.4459 0.4675 0.4586 -0.9190 0.4587 -0.9187 0.4557 0.4561 0.4578 -0.8755 0.4596 -0.9475 0.4506 -0.9199 0.4647 1.6307 0.7732 0.8172 0.8226 0.7657 0.7738 1.6194 0.8174 1.6210 0.8229 0.7759 0.7743 1.6643 0.7854 1.5936 0.8257 1.6216 0.8101 1.6307 0.7732 0.8172 0.8226 0.7657 0.7738 1.6194 0.8174 1.6210 0.8229 0.7759 0.7743 1.6643 0.7854 1.5936 0.8257 1.6216 0.8101 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7695 0.6480 0.1590 0.1680 0.1239 0.7001 0.7679 0.7746 0.6535 0.7773 0.1576 0.1626 0.6448 0.7756 0.1771 0.7551 0.6681 0.6501 0 1 0 2 0 17 2 8 3 12 3 14 4 12 5 16 6 7 6 10 6 15 7 16 8 9 8 11 9 14 12 13 14 15 16 17 -0.005771150 -457.675392887138 0.32695 -0.08134 0.24561 -0.94652 -0.21726 -1.16378 -0.74877 -0.07551 -0.82429 1.44712 3.67828 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 17 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:1.2362,-1.8266,-.1133;.5479,-2.4965,-.055;1.1452,-1.297,.7145;-1.5298,.6041,.933;-2.3245,-1.5182,1.023;1.3737,-.0907,-2.6727;.2459,2.258,-.9663;.3812,1.3882,-1.4101;1.0046,-.3115,2.1153;.2866,.3174,1.861;-.4641,2.6738,-1.4647;1.8077,.2181,2.0997;-2.2548,-.9756,.231;-1.4377,-1.275,-.1805;-.9782,1.3219,1.2935;-.5455,1.7109,.5014;.5802,-.1561,-2.1328;.822,-.7748,-1.4047; 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 426 RIJ-ON(X) (HFX calculated with O(N)) on functions 426 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 60 Dim 114 ENuc 292.8126700307 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 3.306e-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 0 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:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:1.2362,-1.8266,-.1133;.5479,-2.4965,-.055;1.1452,-1.297,.7145;-1.5298,.6041,.933;-2.3245,-1.5182,1.023;1.3737,-.0907,-2.6727;.2459,2.258,-.9663;.3812,1.3882,-1.4101;1.0046,-.3115,2.1153;.2866,.3174,1.861;-.4641,2.6738,-1.4647;1.8077,.2181,2.0997;-2.2548,-.9756,.231;-1.4377,-1.275,-.1805;-.9782,1.3219,1.2935;-.5455,1.7109,.5014;.5802,-.1561,-2.1328;.822,-.7748,-1.4047; 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 1326 GEPOL Volume 713.8802 GEPOL Surface-area 603.4698 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -457.71305895 292.81267003 -750.52572898 -1213.69150346 463.16577447 -0.06491317 -912.59998176 454.88692281 2.00621283 30.000024844719 30.000024844719 60.000049689438 -30.071021272851 -2.676070710004 -32.747091982854 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 -530.4299 -530.0838 -530.0175 -530.0020 -529.9608 -529.7495 -30.4635 -30.3195 -30.0729 -29.9853 -29.5838 -29.4126 -16.0609 -15.8775 -15.8215 -15.8170 -15.7773 -15.5794 -13.0326 -12.8307 -12.5363 -12.0758 -12.0384 -11.5853 -10.2263 -10.0090 -9.9595 -9.9364 -9.8254 -9.6999 2.6888 4.3391 4.6817 4.9434 5.5457 6.5967 7.3241 8.1206 8.6829 9.1710 9.8967 9.9545 22.1663 22.6824 23.2771 23.9062 24.0727 24.5285 25.1336 25.3791 26.0009 26.2674 26.7715 26.9836 27.2871 27.7531 27.9755 28.4775 28.9170 29.4441 30.9556 31.4400 31.6822 31.9645 32.7732 33.2185 33.4587 34.0090 34.7201 36.0172 37.5061 38.9453 47.2179 47.7902 47.9234 48.2353 48.3239 48.4515 48.5357 48.6083 48.6833 48.7272 48.7873 48.9460 49.0381 49.0559 49.2443 49.4517 49.5309 49.6682 51.3797 52.0468 53.1603 54.1503 54.5692 55.1122 65.1488 68.4641 69.0855 69.2462 69.6946 70.4920 72.6917 74.6034 74.9812 75.2223 75.5614 75.9395 687.9861 688.3444 690.3656 694.9484 695.7758 696.4607 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H -0.915837 0.461127 0.459912 0.446190 0.467637 0.458581 -0.919057 0.458718 -0.918731 0.455480 0.456116 0.457785 -0.875261 0.459868 -0.947866 0.450505 -0.920009 0.464842 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 8.9158 0.5389 0.5401 0.5538 0.5324 0.5414 8.9191 0.5413 8.9187 0.5445 0.5439 0.5422 8.8753 0.5401 8.9479 0.5495 8.9200 0.5352 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 1.0000 -0.9158 0.4611 0.4599 0.4462 0.4676 0.4586 -0.9191 0.4587 -0.9187 0.4555 0.4561 0.4578 -0.8753 0.4599 -0.9479 0.4505 -0.9200 0.4648 1.6307 0.7733 0.8172 0.8225 0.7655 0.7738 1.6192 0.8174 1.6208 0.8233 0.7759 0.7742 1.6649 0.7850 1.5933 0.8258 1.6214 0.8100 1.6307 0.7733 0.8172 0.8225 0.7655 0.7738 1.6192 0.8174 1.6208 0.8233 0.7759 0.7742 1.6649 0.7850 1.5933 0.8258 1.6214 0.8100 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.7694 0.6482 0.1591 0.1679 0.1245 0.6993 0.7678 0.7746 0.6535 0.7773 0.1575 0.1627 0.6447 0.7756 0.1775 0.7551 0.6683 0.6499 0 1 0 2 0 17 2 8 3 12 3 14 4 12 5 16 6 7 6 10 6 15 7 16 8 9 8 11 9 14 12 13 14 15 16 17 -0.005769561 -457.675409727336 0.32877 -0.08338 0.24539 -0.96552 -0.21997 -1.18548 -0.75747 -0.07625 -0.83372 1.46993 3.73625 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 17 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:1.2362,-1.8266,-.1133;.5479,-2.4965,-.055;1.1452,-1.297,.7145;-1.5298,.6041,.933;-2.3245,-1.5182,1.023;1.3737,-.0907,-2.6727;.2459,2.258,-.9663;.3812,1.3882,-1.4101;1.0046,-.3115,2.1153;.2866,.3174,1.861;-.4641,2.6738,-1.4647;1.8077,.2181,2.0997;-2.2548,-.9756,.231;-1.4377,-1.275,-.1805;-.9782,1.3219,1.2935;-.5455,1.7109,.5014;.5802,-.1561,-2.1328;.822,-.7748,-1.4047; 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 426 RIJ-ON(X) (HFX calculated with O(N)) on functions 426 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 60 Dim 114 ENuc 292.8126700307 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 3.306e-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 0 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:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:1.2362,-1.8266,-.1133;.5479,-2.4965,-.055;1.1452,-1.297,.7145;-1.5298,.6041,.933;-2.3245,-1.5182,1.023;1.3737,-.0907,-2.6727;.2459,2.258,-.9663;.3812,1.3882,-1.4101;1.0046,-.3115,2.1153;.2866,.3174,1.861;-.4641,2.6738,-1.4647;1.8077,.2181,2.0997;-2.2548,-.9756,.231;-1.4377,-1.275,-.1805;-.9782,1.3219,1.2935;-.5455,1.7109,.5014;.5802,-.1561,-2.1328;.822,-.7748,-1.4047; 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 1326 GEPOL Volume 713.8802 GEPOL Surface-area 603.4698 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -457.71305719 292.81267003 -750.52572722 -1213.69131317 463.16558594 -0.06491346 -912.59984357 454.88678637 2.00621313 30.000024846109 30.000024846109 60.000049692217 -30.071017626895 -2.676070391311 -32.747088018206 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 -530.4292 -530.0829 -530.0176 -530.0016 -529.9606 -529.7516 -30.4635 -30.3194 -30.0727 -29.9854 -29.5836 -29.4131 -16.0609 -15.8775 -15.8213 -15.8170 -15.7773 -15.5800 -13.0325 -12.8308 -12.5363 -12.0756 -12.0387 -11.5851 -10.2265 -10.0085 -9.9598 -9.9363 -9.8254 -9.7001 2.6886 4.3392 4.6818 4.9432 5.5457 6.5967 7.3245 8.1206 8.6830 9.1706 9.8965 9.9547 22.1662 22.6824 23.2769 23.9062 24.0728 24.5284 25.1335 25.3788 26.0009 26.2674 26.7714 26.9833 27.2869 27.7531 27.9755 28.4775 28.9169 29.4440 30.9555 31.4401 31.6823 31.9646 32.7733 33.2186 33.4587 34.0091 34.7202 36.0172 37.5060 38.9452 47.2178 47.7902 47.9235 48.2354 48.3240 48.4515 48.5356 48.6082 48.6833 48.7272 48.7875 48.9460 49.0378 49.0559 49.2442 49.4517 49.5307 49.6683 51.3796 52.0468 53.1601 54.1503 54.5692 55.1120 65.1486 68.4642 69.0857 69.2463 69.6946 70.4914 72.6916 74.6034 74.9814 75.2223 75.5613 75.9393 687.9861 688.3448 690.3658 694.9487 695.7756 696.4600 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H -0.915825 0.461116 0.459912 0.446204 0.467634 0.458587 -0.919052 0.458712 -0.918733 0.455478 0.456116 0.457776 -0.875245 0.459874 -0.947897 0.450516 -0.920006 0.464833 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 8.9158 0.5389 0.5401 0.5538 0.5324 0.5414 8.9191 0.5413 8.9187 0.5445 0.5439 0.5422 8.8752 0.5401 8.9479 0.5495 8.9200 0.5352 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 1.0000 -0.9158 0.4611 0.4599 0.4462 0.4676 0.4586 -0.9191 0.4587 -0.9187 0.4555 0.4561 0.4578 -0.8752 0.4599 -0.9479 0.4505 -0.9200 0.4648 1.6307 0.7733 0.8172 0.8225 0.7655 0.7738 1.6192 0.8174 1.6208 0.8233 0.7759 0.7742 1.6649 0.7850 1.5933 0.8258 1.6214 0.8100 1.6307 0.7733 0.8172 0.8225 0.7655 0.7738 1.6192 0.8174 1.6208 0.8233 0.7759 0.7742 1.6649 0.7850 1.5933 0.8258 1.6214 0.8100 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7694 0.6482 0.1591 0.1679 0.1245 0.6993 0.7678 0.7746 0.6535 0.7773 0.1575 0.1627 0.6447 0.7756 0.1775 0.7551 0.6683 0.6499 0 1 0 2 0 17 2 8 3 12 3 14 4 12 5 16 6 7 6 10 6 15 7 16 8 9 8 11 9 14 12 13 14 15 16 17 -0.005769561 -457.675407967092 0.32877 -0.08338 0.24539 -0.96552 -0.21983 -1.18534 -0.75747 -0.07630 -0.83377 1.46984 3.73603