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:-1.6014,.9461,-.0014;-1.5357,.2164,.6619;-2.4533,1.3677,.1535;.7855,2.88,-.7201;1.479,.7295,-.6765;-.8438,-.3544,-2.921;-1.2708,-1.1787,1.618;-.2844,-1.2093,1.6345;1.4392,-1.1832,1.5465;1.6711,-.4267,2.0915;-1.521,-1.8801,1.0071;1.5666,-.8681,.6214;1.6897,-.1819,-.9637;.8711,-.4844,-1.4015;.8091,2.2654,.0221;-.1001,1.904,.0662;-.833,-.819,-2.0761;-1.2453,-.1969,-1.4506; 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 298.2040229796 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 3.371e-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 0.009 sec Total time needed 0.014 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:-1.6014,.9461,-.0014;-1.5357,.2164,.6619;-2.4533,1.3677,.1535;.7855,2.88,-.7201;1.479,.7295,-.6765;-.8438,-.3544,-2.921;-1.2708,-1.1787,1.618;-.2844,-1.2093,1.6345;1.4392,-1.1832,1.5465;1.6711,-.4267,2.0915;-1.521,-1.8801,1.0071;1.5666,-.8681,.6214;1.6897,-.1819,-.9637;.8711,-.4844,-1.4015;.8091,2.2654,.0221;-.1001,1.904,.0662;-.833,-.819,-2.0761;-1.2453,-.1969,-1.4506; 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 1330 GEPOL Volume 709.9155 GEPOL Surface-area 587.5460 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -457.71730408 298.20402298 -755.92132706 -1224.63942509 468.71809803 -0.05779435 -912.57881996 454.86151587 2.00627837 29.999966818713 29.999966818713 59.999933637425 -30.067052109759 -2.677708280947 -32.744760390707 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 -530.3030 -530.1301 -530.0785 -530.0427 -530.0196 -529.7847 -30.4980 -30.1466 -30.0881 -30.0074 -29.6576 -29.4539 -16.2686 -15.8768 -15.8244 -15.7889 -15.7124 -15.5602 -13.0901 -12.7879 -12.3093 -12.2431 -12.1003 -11.5876 -10.2183 -10.0093 -10.0010 -9.9241 -9.8817 -9.7313 2.9973 4.5636 4.6409 4.9317 5.5059 6.6241 7.8825 8.1351 8.4983 9.2645 9.4396 9.7189 22.2969 22.5823 23.1371 23.7328 24.4287 24.7770 24.9091 25.7679 26.0612 26.3419 26.5519 26.8239 27.8672 28.0918 28.3164 28.4453 29.5002 30.4574 30.8029 31.0573 31.7915 32.1392 32.5498 33.1607 33.7846 33.8535 34.2021 36.6713 37.6371 38.9718 47.1413 47.7657 47.9956 48.1662 48.2920 48.4421 48.5117 48.5792 48.7113 48.7583 48.8583 48.9582 49.0279 49.1900 49.2918 49.4794 49.5398 51.1323 51.1582 51.7451 53.8024 54.0291 54.3591 55.7227 67.6545 68.2898 68.5161 68.7593 69.5830 70.4741 73.2494 73.6709 74.4825 74.8257 75.1970 75.4094 687.3536 688.7833 692.1361 694.4618 694.9584 696.3616 -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 -0.899584 0.470000 0.469033 0.457748 0.445608 0.460026 -0.915406 0.460297 -0.916314 0.457452 0.458339 0.456232 -0.943717 0.444304 -0.912843 0.460118 -0.906684 0.455392 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 8.8996 0.5300 0.5310 0.5423 0.5544 0.5400 8.9154 0.5397 8.9163 0.5425 0.5417 0.5438 8.9437 0.5557 8.9128 0.5399 8.9067 0.5446 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 -0.8996 0.4700 0.4690 0.4577 0.4456 0.4600 -0.9154 0.4603 -0.9163 0.4575 0.4583 0.4562 -0.9437 0.4443 -0.9128 0.4601 -0.9067 0.4554 1.6843 0.8028 0.7655 0.7749 0.8285 0.7733 1.6278 0.8157 1.6248 0.7749 0.7746 0.8222 1.5960 0.8286 1.6254 0.8115 1.6284 0.8136 1.6843 0.8028 0.7655 0.7749 0.8285 0.7733 1.6278 0.8157 1.6248 0.7749 0.7746 0.8222 1.5960 0.8286 1.6254 0.8115 1.6284 0.8136 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6317 0.7634 0.1334 0.1180 0.1694 0.7767 0.6827 0.1449 0.7749 0.6511 0.7743 0.1652 0.7755 0.6508 0.1710 0.6941 0.1355 0.6758 0.6924 0 1 0 2 0 15 0 17 1 6 3 14 4 12 4 14 5 16 6 7 6 10 7 8 8 9 8 11 11 12 12 13 13 16 14 15 16 17 -0.005991630 -457.675796922096 -1.72769 -0.24711 -1.97480 1.64842 0.08154 1.72996 -1.01913 0.02899 -0.99014 2.80588 7.13199 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:-1.6025,.9421,-.0021;-1.5377,.2124,.6617;-2.4558,1.3612,.1476;.7833,2.8754,-.7232;1.482,.7288,-.6759;-.8382,-.3476,-2.9175;-1.269,-1.1731,1.6234;-.2834,-1.2105,1.6308;1.4373,-1.1857,1.5445;1.6749,-.4297,2.0902;-1.5286,-1.8774,1.0204;1.567,-.8692,.6196;1.6922,-.1828,-.9637;.873,-.4805,-1.4034;.8058,2.2677,.0225;-.1012,1.901,.0641;-.834,-.815,-2.0765;-1.2425,-.1907,-1.4505; 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 298.2457129294 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 3.350e-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 0.042 sec Total time needed 0.047 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:-1.6025,.9421,-.0021;-1.5377,.2124,.6617;-2.4558,1.3612,.1476;.7833,2.8754,-.7232;1.482,.7288,-.6759;-.8382,-.3476,-2.9175;-1.269,-1.1731,1.6234;-.2834,-1.2105,1.6308;1.4373,-1.1857,1.5445;1.6749,-.4297,2.0902;-1.5286,-1.8774,1.0204;1.567,-.8692,.6196;1.6922,-.1828,-.9637;.873,-.4805,-1.4034;.8058,2.2677,.0225;-.1012,1.901,.0641;-.834,-.815,-2.0765;-1.2425,-.1907,-1.4505; 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 1324 GEPOL Volume 709.7575 GEPOL Surface-area 587.2881 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -457.71732267 298.24571293 -755.96303560 -1224.71113103 468.74809543 -0.05780695 -912.58701054 454.86968787 2.00626033 29.999970091982 29.999970091982 59.999940183963 -30.068205257302 -2.677843560881 -32.746048818183 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 -530.3036 -530.1133 -530.0725 -530.0345 -530.0230 -529.7980 -30.5046 -30.1469 -30.0938 -30.0161 -29.6594 -29.4607 -16.2764 -15.8825 -15.8250 -15.7776 -15.7198 -15.5560 -13.0967 -12.7921 -12.3128 -12.2515 -12.0994 -11.5886 -10.2191 -10.0081 -10.0005 -9.9248 -9.8856 -9.7364 3.0039 4.5688 4.6497 4.9386 5.5077 6.6223 7.8967 8.1596 8.5029 9.2513 9.4420 9.7439 22.2893 22.5775 23.1432 23.7332 24.4244 24.7736 24.9069 25.7690 26.0640 26.3664 26.5585 26.8366 27.8725 28.0977 28.3282 28.4451 29.4924 30.4953 30.8027 31.0572 31.8080 32.1521 32.5445 33.1608 33.8021 33.8594 34.1989 36.7019 37.6183 38.9762 47.1517 47.7599 47.9881 48.1656 48.2913 48.4372 48.5052 48.5722 48.7116 48.7624 48.8547 48.9570 49.0244 49.1988 49.2943 49.4810 49.5377 51.1393 51.1419 51.7107 53.7905 54.0284 54.3445 55.7487 67.7557 68.3581 68.4864 68.8189 69.5723 70.4757 73.3148 73.7111 74.4282 74.8484 75.2756 75.4022 687.3750 688.7901 692.1693 694.4889 694.9942 696.3569 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 -0.899834 0.470292 0.469057 0.457644 0.445498 0.459737 -0.915453 0.460471 -0.916179 0.457430 0.458350 0.456374 -0.942949 0.444226 -0.913037 0.460075 -0.907141 0.455437 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 8.8998 0.5297 0.5309 0.5424 0.5545 0.5403 8.9155 0.5395 8.9162 0.5426 0.5416 0.5436 8.9429 0.5558 8.9130 0.5399 8.9071 0.5446 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 -0.8998 0.4703 0.4691 0.4576 0.4455 0.4597 -0.9155 0.4605 -0.9162 0.4574 0.4584 0.4564 -0.9429 0.4442 -0.9130 0.4601 -0.9071 0.4554 1.6843 0.8025 0.7655 0.7750 0.8284 0.7734 1.6279 0.8156 1.6251 0.7749 0.7745 0.8219 1.5970 0.8286 1.6249 0.8117 1.6277 0.8138 1.6843 0.8025 0.7655 0.7750 0.8284 0.7734 1.6279 0.8156 1.6251 0.7749 0.7745 0.8219 1.5970 0.8286 1.6249 0.8117 1.6277 0.8138 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.6307 0.7633 0.1333 0.1190 0.1701 0.7767 0.6834 0.1443 0.7752 0.6505 0.7743 0.1657 0.7756 0.6505 0.1711 0.6943 0.1354 0.6760 0.6916 0 1 0 2 0 15 0 17 1 6 3 14 4 12 4 14 5 16 6 7 6 10 7 8 8 9 8 11 11 12 12 13 13 16 14 15 16 17 -0.005992575 -457.675807573781 -1.72021 -0.24459 -1.96479 1.63718 0.07889 1.71607 -1.02568 0.03183 -0.99385 2.79161 7.09570 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:-1.6025,.9421,-.0021;-1.5377,.2124,.6617;-2.4558,1.3612,.1476;.7833,2.8754,-.7232;1.482,.7288,-.6759;-.8382,-.3476,-2.9175;-1.269,-1.1731,1.6234;-.2834,-1.2105,1.6308;1.4373,-1.1857,1.5445;1.6749,-.4297,2.0902;-1.5286,-1.8774,1.0204;1.567,-.8692,.6196;1.6922,-.1828,-.9637;.873,-.4805,-1.4034;.8058,2.2677,.0225;-.1012,1.901,.0641;-.834,-.815,-2.0765;-1.2425,-.1907,-1.4505; 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 298.2457129294 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 3.350e-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 0.011 sec Total time needed 0.015 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:-1.6025,.9421,-.0021;-1.5377,.2124,.6617;-2.4558,1.3612,.1476;.7833,2.8754,-.7232;1.482,.7288,-.6759;-.8382,-.3476,-2.9175;-1.269,-1.1731,1.6234;-.2834,-1.2105,1.6308;1.4373,-1.1857,1.5445;1.6749,-.4297,2.0902;-1.5286,-1.8774,1.0204;1.567,-.8692,.6196;1.6922,-.1828,-.9637;.873,-.4805,-1.4034;.8058,2.2677,.0225;-.1012,1.901,.0641;-.834,-.815,-2.0765;-1.2425,-.1907,-1.4505; 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 1324 GEPOL Volume 709.7575 GEPOL Surface-area 587.2881 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -457.71731025 298.24571293 -755.96302318 -1224.71068562 468.74766243 -0.05780861 -912.58625661 454.86894636 2.00626194 29.999970091194 29.999970091194 59.999940182388 -30.068183321265 -2.677843129514 -32.746026450779 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 -530.2994 -530.1089 -530.0725 -530.0306 -530.0296 -529.7973 -30.5035 -30.1478 -30.0928 -30.0133 -29.6589 -29.4608 -16.2748 -15.8809 -15.8250 -15.7799 -15.7181 -15.5553 -13.0957 -12.7928 -12.3114 -12.2512 -12.1003 -11.5876 -10.2173 -10.0088 -9.9985 -9.9243 -9.8850 -9.7371 3.0045 4.5687 4.6507 4.9398 5.5082 6.6223 7.8975 8.1596 8.5036 9.2516 9.4420 9.7434 22.2888 22.5783 23.1438 23.7338 24.4247 24.7740 24.9064 25.7698 26.0637 26.3673 26.5600 26.8372 27.8730 28.0974 28.3286 28.4455 29.4928 30.4966 30.8035 31.0582 31.8076 32.1528 32.5448 33.1602 33.8031 33.8610 34.1992 36.7024 37.6179 38.9771 47.1525 47.7600 47.9901 48.1663 48.2899 48.4376 48.5054 48.5728 48.7132 48.7620 48.8563 48.9567 49.0236 49.2002 49.2946 49.4805 49.5387 51.1396 51.1415 51.7122 53.7910 54.0281 54.3442 55.7503 67.7577 68.3586 68.4847 68.8202 69.5727 70.4766 73.3169 73.7126 74.4276 74.8491 75.2751 75.4010 687.3784 688.7878 692.1735 694.4886 694.9950 696.3570 -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 -0.899782 0.470273 0.469042 0.457638 0.445474 0.459727 -0.915448 0.460490 -0.916273 0.457456 0.458367 0.456417 -0.942928 0.444209 -0.912982 0.460029 -0.907119 0.455411 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 8.8998 0.5297 0.5310 0.5424 0.5545 0.5403 8.9154 0.5395 8.9163 0.5425 0.5416 0.5436 8.9429 0.5558 8.9130 0.5400 8.9071 0.5446 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 -0.8998 0.4703 0.4690 0.4576 0.4455 0.4597 -0.9154 0.4605 -0.9163 0.4575 0.4584 0.4564 -0.9429 0.4442 -0.9130 0.4600 -0.9071 0.4554 1.6843 0.8026 0.7655 0.7750 0.8284 0.7734 1.6279 0.8156 1.6250 0.7749 0.7745 0.8218 1.5970 0.8286 1.6249 0.8117 1.6278 0.8138 1.6843 0.8026 0.7655 0.7750 0.8284 0.7734 1.6279 0.8156 1.6250 0.7749 0.7745 0.8218 1.5970 0.8286 1.6249 0.8117 1.6278 0.8138 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6307 0.7634 0.1333 0.1191 0.1701 0.7767 0.6834 0.1443 0.7752 0.6505 0.7743 0.1657 0.7755 0.6505 0.1711 0.6943 0.1354 0.6761 0.6916 0 1 0 2 0 15 0 17 1 6 3 14 4 12 4 14 5 16 6 7 6 10 7 8 8 9 8 11 11 12 12 13 13 16 14 15 16 17 -0.005992575 -457.675795158930 -1.72021 -0.24477 -1.96498 1.63718 0.07900 1.71618 -1.02568 0.03160 -0.99408 2.79188 7.09640