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:-.3823,-1.6627,1.6077;-.9785,-2.2027,1.0737;-.8345,-.7844,1.6606;1.7954,.6363,-.0439;.2774,-1.0599,-1.5603;2.173,-1.7845,-.2229;-1.5658,.7528,1.6388;-1.3746,1.0619,.7216;-.8816,1.5747,-.8537;.054,1.7252,-.6137;-2.5203,.6175,1.6614;-.855,.7402,-1.3603;-.4535,-.8739,-2.1835;-.0154,-.5682,-2.984;1.7781,1.6121,.0228;1.6065,1.7801,.955;1.4794,-1.1166,-.222;.8562,-1.3621,.5092; 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 298.7270804843 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 3.277e-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 0.019 sec Total time needed 0.023 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:-.3823,-1.6627,1.6077;-.9785,-2.2027,1.0737;-.8345,-.7844,1.6606;1.7954,.6363,-.0439;.2774,-1.0599,-1.5603;2.173,-1.7845,-.2229;-1.5658,.7528,1.6388;-1.3746,1.0619,.7216;-.8816,1.5747,-.8537;.054,1.7252,-.6137;-2.5203,.6175,1.6614;-.855,.7402,-1.3603;-.4535,-.8739,-2.1835;-.0154,-.5682,-2.984;1.7781,1.6121,.0228;1.6065,1.7801,.955;1.4794,-1.1166,-.222;.8562,-1.3621,.5092; 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 1308 GEPOL Volume 707.1123 GEPOL Surface-area 579.1588 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -457.71825559 298.72708048 -756.44533608 -1225.64801926 469.20268319 -0.05621803 -912.57706672 454.85881113 2.00628644 29.999985007951 29.999985007951 59.999970015902 -30.067168000627 -2.678570178924 -32.745738179551 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 -530.3156 -530.0962 -530.0399 -530.0394 -530.0389 -529.8054 -30.5177 -30.1405 -30.0813 -29.9744 -29.6282 -29.4617 -16.2670 -15.9104 -15.8429 -15.7665 -15.7369 -15.5237 -13.0749 -12.7982 -12.3485 -12.2659 -12.0638 -11.5996 -10.1933 -9.9984 -9.9678 -9.9361 -9.8779 -9.7395 3.0163 4.5053 4.7154 4.9211 5.5410 6.6386 7.9988 8.2305 8.5182 9.2472 9.5304 9.8200 22.2354 22.9590 23.1782 23.5462 23.9988 24.7614 25.1618 25.2711 26.1577 26.3998 26.8390 27.0566 27.3874 27.6678 28.4147 28.6031 29.5899 30.6905 30.9314 31.0555 31.6713 32.2953 32.4898 33.2981 33.6280 34.1061 34.2001 36.8038 37.4206 38.9577 47.2252 47.8528 48.0179 48.2179 48.3400 48.4145 48.4820 48.6452 48.6877 48.7724 48.8412 48.9440 48.9687 49.2305 49.3140 49.5080 49.5800 50.9539 51.3371 51.5073 53.6280 54.0202 54.2982 55.7659 68.0007 68.1960 68.5508 69.1700 69.8523 70.3367 73.7762 74.0222 74.3468 74.7568 74.9737 75.7707 687.4956 688.8664 692.4027 694.7404 695.0847 696.3594 -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 -0.915598 0.458237 0.462665 0.459926 0.457030 0.470263 -0.917746 0.456709 -0.940978 0.445691 0.459089 0.444582 -0.913221 0.457543 -0.912213 0.456464 -0.900430 0.471986 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 8.9156 0.5418 0.5373 0.5401 0.5430 0.5297 8.9177 0.5433 8.9410 0.5543 0.5409 0.5554 8.9132 0.5425 8.9122 0.5435 8.9004 0.5280 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 -0.9156 0.4582 0.4627 0.4599 0.4570 0.4703 -0.9177 0.4567 -0.9410 0.4457 0.4591 0.4446 -0.9132 0.4575 -0.9122 0.4565 -0.9004 0.4720 1.6296 0.7745 0.8133 0.8117 0.8147 0.7645 1.6223 0.8209 1.5995 0.8263 0.7738 0.8289 1.6215 0.7753 1.6253 0.7765 1.6877 0.8012 1.6296 0.7745 0.8133 0.8117 0.8147 0.7645 1.6223 0.8209 1.5995 0.8263 0.7738 0.8289 1.6215 0.7753 1.6253 0.7765 1.6877 0.8012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7742 0.6461 0.1758 0.1677 0.6796 0.1299 0.6788 0.1328 0.7617 0.6472 0.7745 0.1717 0.6882 0.6915 0.1399 0.1386 0.7767 0.7769 0.6228 0 1 0 2 0 17 2 6 3 14 3 16 4 12 4 16 5 16 6 7 6 10 7 8 8 9 8 11 9 14 11 12 12 13 14 15 16 17 -0.006011385 -457.676285977309 0.19608 0.13428 0.33036 -1.47577 -0.20564 -1.68142 -0.18621 0.06647 -0.11973 1.71774 4.36615 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:-.3815,-1.6609,1.609;-.9771,-2.2086,1.0867;-.8375,-.7851,1.6564;1.7952,.6375,-.0415;.2757,-1.0606,-1.5641;2.1715,-1.7828,-.2237;-1.5668,.7533,1.6385;-1.3721,1.0684,.7241;-.8813,1.5755,-.8541;.0546,1.7235,-.6131;-2.5184,.6106,1.6535;-.8532,.7402,-1.3596;-.4556,-.874,-2.1859;-.0172,-.5687,-2.9858;1.7807,1.6134,.0254;1.6094,1.7816,.9572;1.4777,-1.1158,-.2234;.8545,-1.3618,.507; 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 298.6744104683 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 3.271e-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 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:-.3815,-1.6609,1.609;-.9771,-2.2086,1.0867;-.8375,-.7851,1.6564;1.7952,.6375,-.0415;.2757,-1.0606,-1.5641;2.1715,-1.7828,-.2237;-1.5668,.7533,1.6385;-1.3721,1.0684,.7241;-.8813,1.5755,-.8541;.0546,1.7235,-.6131;-2.5184,.6106,1.6535;-.8532,.7402,-1.3596;-.4556,-.874,-2.1859;-.0172,-.5687,-2.9858;1.7807,1.6134,.0254;1.6094,1.7816,.9572;1.4777,-1.1158,-.2234;.8545,-1.3618,.507; 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 1308 GEPOL Volume 707.0012 GEPOL Surface-area 579.0566 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -457.71820420 298.67441047 -756.39261467 -1225.53352879 469.14091413 -0.05627100 -912.59089642 454.87269222 2.00625562 29.999986569662 29.999986569662 59.999973139324 -30.068907405430 -2.678641247511 -32.747548652942 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 -530.3182 -530.0829 -530.0395 -530.0386 -530.0374 -529.8151 -30.5253 -30.1532 -30.0884 -29.9791 -29.6415 -29.4702 -16.2710 -15.9208 -15.8485 -15.7789 -15.7379 -15.5158 -13.0775 -12.8013 -12.3517 -12.2701 -12.0720 -11.6055 -10.1955 -10.0009 -9.9724 -9.9379 -9.8837 -9.7424 3.0207 4.5129 4.7233 4.9227 5.5562 6.6391 8.0015 8.2393 8.5123 9.2366 9.5341 9.8265 22.2324 22.9536 23.1952 23.5532 24.0090 24.7664 25.1691 25.2805 26.1556 26.4126 26.8500 27.0752 27.3991 27.6834 28.4172 28.6018 29.5846 30.6957 30.9172 31.0511 31.6820 32.2932 32.4977 33.2927 33.6365 34.1087 34.1972 36.8116 37.4141 38.9618 47.2281 47.8417 48.0124 48.2128 48.3275 48.4089 48.4783 48.6343 48.6803 48.7672 48.8378 48.9450 48.9652 49.2309 49.3134 49.5073 49.5774 50.9594 51.3234 51.5109 53.6312 54.0285 54.2976 55.7729 68.0118 68.2618 68.5671 69.1814 69.9137 70.3612 73.7658 74.0013 74.3618 74.7401 74.9967 75.8042 687.5019 688.8700 692.3967 694.7408 695.0959 696.3561 -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 -0.915747 0.458247 0.462655 0.459877 0.457029 0.470205 -0.917703 0.456718 -0.940726 0.445578 0.459056 0.444479 -0.912995 0.457531 -0.912219 0.456440 -0.900537 0.472111 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 8.9157 0.5418 0.5373 0.5401 0.5430 0.5298 8.9177 0.5433 8.9407 0.5544 0.5409 0.5555 8.9130 0.5425 8.9122 0.5436 8.9005 0.5279 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 -0.9157 0.4582 0.4627 0.4599 0.4570 0.4702 -0.9177 0.4567 -0.9407 0.4456 0.4591 0.4445 -0.9130 0.4575 -0.9122 0.4564 -0.9005 0.4721 1.6291 0.7744 0.8134 0.8118 0.8147 0.7645 1.6224 0.8209 1.5999 0.8263 0.7738 0.8290 1.6218 0.7753 1.6252 0.7765 1.6874 0.8011 1.6291 0.7744 0.8134 0.8118 0.8147 0.7645 1.6224 0.8209 1.5999 0.8263 0.7738 0.8290 1.6218 0.7753 1.6252 0.7765 1.6874 0.8011 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.7742 0.6461 0.1755 0.1678 0.6798 0.1298 0.6792 0.1325 0.7618 0.6475 0.7745 0.1716 0.6885 0.6916 0.1397 0.1386 0.7768 0.7769 0.6230 0 1 0 2 0 17 2 6 3 14 3 16 4 12 4 16 5 16 6 7 6 10 7 8 8 9 8 11 9 14 11 12 12 13 14 15 16 17 -0.006007977 -457.676297618009 0.19921 0.13233 0.33154 -1.48893 -0.20587 -1.69479 -0.18470 0.06496 -0.11975 1.73106 4.40001 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:-.3815,-1.6609,1.609;-.9771,-2.2086,1.0867;-.8375,-.7851,1.6564;1.7952,.6375,-.0415;.2757,-1.0606,-1.5641;2.1715,-1.7828,-.2237;-1.5668,.7533,1.6385;-1.3721,1.0684,.7241;-.8813,1.5755,-.8541;.0546,1.7235,-.6131;-2.5184,.6106,1.6535;-.8532,.7402,-1.3596;-.4556,-.874,-2.1859;-.0172,-.5687,-2.9858;1.7807,1.6134,.0254;1.6094,1.7816,.9572;1.4777,-1.1158,-.2234;.8545,-1.3618,.507; 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 298.6744104683 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 3.271e-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 0.005 sec Total time needed 0.010 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:-.3815,-1.6609,1.609;-.9771,-2.2086,1.0867;-.8375,-.7851,1.6564;1.7952,.6375,-.0415;.2757,-1.0606,-1.5641;2.1715,-1.7828,-.2237;-1.5668,.7533,1.6385;-1.3721,1.0684,.7241;-.8813,1.5755,-.8541;.0546,1.7235,-.6131;-2.5184,.6106,1.6535;-.8532,.7402,-1.3596;-.4556,-.874,-2.1859;-.0172,-.5687,-2.9858;1.7807,1.6134,.0254;1.6094,1.7816,.9572;1.4777,-1.1158,-.2234;.8545,-1.3618,.507; 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 1308 GEPOL Volume 707.0012 GEPOL Surface-area 579.0566 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -457.71816582 298.67441047 -756.39257629 -1225.53148014 469.13890385 -0.05627258 -912.58833760 454.87017178 2.00626111 29.999986567433 29.999986567433 59.999973134866 -30.068835961002 -2.678639024374 -32.747474985375 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 -530.3140 -530.0737 -530.0374 -530.0367 -530.0316 -529.8157 -30.5229 -30.1501 -30.0868 -29.9785 -29.6381 -29.4694 -16.2695 -15.9180 -15.8468 -15.7770 -15.7368 -15.5153 -13.0760 -12.8002 -12.3513 -12.2687 -12.0701 -11.6043 -10.1938 -9.9981 -9.9705 -9.9363 -9.8820 -9.7423 3.0218 4.5144 4.7247 4.9234 5.5581 6.6395 8.0025 8.2406 8.5127 9.2367 9.5351 9.8285 22.2333 22.9540 23.1965 23.5539 24.0107 24.7677 25.1703 25.2816 26.1564 26.4134 26.8511 27.0770 27.4005 27.6846 28.4182 28.6025 29.5858 30.6971 30.9178 31.0520 31.6853 32.2950 32.4989 33.2943 33.6386 34.1106 34.1977 36.8129 37.4160 38.9620 47.2292 47.8431 48.0133 48.2149 48.3293 48.4105 48.4795 48.6357 48.6827 48.7682 48.8387 48.9459 48.9670 49.2328 49.3139 49.5083 49.5778 50.9611 51.3245 51.5118 53.6329 54.0302 54.2983 55.7733 68.0124 68.2644 68.5679 69.1821 69.9161 70.3624 73.7665 74.0017 74.3640 74.7400 74.9986 75.8067 687.5042 688.8755 692.3976 694.7453 695.1000 696.3589 -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 -0.915652 0.458245 0.462566 0.459854 0.457009 0.470181 -0.917605 0.456687 -0.940733 0.445566 0.459032 0.444468 -0.912963 0.457526 -0.912218 0.456448 -0.900473 0.472061 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 8.9157 0.5418 0.5374 0.5401 0.5430 0.5298 8.9176 0.5433 8.9407 0.5544 0.5410 0.5555 8.9130 0.5425 8.9122 0.5436 8.9005 0.5279 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 -0.9157 0.4582 0.4626 0.4599 0.4570 0.4702 -0.9176 0.4567 -0.9407 0.4456 0.4590 0.4445 -0.9130 0.4575 -0.9122 0.4564 -0.9005 0.4721 1.6292 0.7744 0.8135 0.8118 0.8147 0.7645 1.6226 0.8210 1.5998 0.8263 0.7738 0.8290 1.6219 0.7753 1.6252 0.7765 1.6875 0.8012 1.6292 0.7744 0.8135 0.8118 0.8147 0.7645 1.6226 0.8210 1.5998 0.8263 0.7738 0.8290 1.6219 0.7753 1.6252 0.7765 1.6875 0.8012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7742 0.6462 0.1756 0.1678 0.6798 0.1298 0.6792 0.1325 0.7618 0.6475 0.7745 0.1716 0.6885 0.6916 0.1397 0.1386 0.7768 0.7769 0.6231 0 1 0 2 0 17 2 6 3 14 3 16 4 12 4 16 5 16 6 7 6 10 7 8 8 9 8 11 9 14 11 12 12 13 14 15 16 17 -0.006007977 -457.676259241177 0.19921 0.13207 0.33128 -1.48893 -0.20601 -1.69494 -0.18470 0.06495 -0.11975 1.73115 4.40024