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 18 19 20 21 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:.192,-2.4327,-.2334;1.0714,-2.0198,-.3243;-.1818,-2.0219,.5596;.5876,1.4583,.2886;3.2493,-1.3662,-1.0537;-3.6657,-2.1718,.4656;3.5067,2.7149,1.7805;4.0866,3.2648,1.2422;-.4598,1.485,.4821;-.7318,.6537,.9983;2.931,3.3405,2.2313;-.9461,1.4501,-.4198;2.6724,-1.181,-.3028;3.1626,-1.49,.4688;1.9453,1.4659,-.0491;2.2613,.5416,-.1234;-3.4096,-1.2684,.2451;-2.917,-1.3518,-.5952;-1.2154,-.6713,1.6745;-1.3954,-.6011,2.6185;-2.0802,-.8897,1.2416;-1.6328,-1.3781,-1.8986;-.9035,-1.7911,-1.375;-1.7267,-1.9018,-2.7011;-1.6454,1.314,-1.7699;-2.578,1.514,-1.6195;-1.6205,.3408,-1.9272;2.504,1.901,.6381; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 597.2198720746 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 2.290e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.027 sec Total time needed 0.034 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 5 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:.192,-2.4327,-.2334;1.0714,-2.0198,-.3243;-.1818,-2.0219,.5596;.5876,1.4583,.2886;3.2493,-1.3662,-1.0537;-3.6657,-2.1718,.4656;3.5067,2.7149,1.7805;4.0866,3.2648,1.2422;-.4598,1.485,.4821;-.7318,.6537,.9983;2.931,3.3405,2.2313;-.9461,1.4501,-.4198;2.6724,-1.181,-.3028;3.1626,-1.49,.4688;1.9453,1.4659,-.0491;2.2613,.5416,-.1234;-3.4096,-1.2684,.2451;-2.917,-1.3518,-.5952;-1.2154,-.6713,1.6745;-1.3954,-.6011,2.6185;-2.0802,-.8897,1.2416;-1.6328,-1.3781,-1.8986;-.9035,-1.7911,-1.375;-1.7267,-1.9018,-2.7011;-1.6454,1.314,-1.7699;-2.578,1.514,-1.6195;-1.6205,.3408,-1.9272;2.504,1.901,.6381; 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 2024 GEPOL Volume 1057.9139 GEPOL Surface-area 857.4500 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -687.03996225 597.21987207 -1284.25983432 -2123.52913779 839.26930347 -0.13860856 -1369.65242554 682.61246329 2.00648611 44.999952100611 44.999952100611 89.999904201222 -45.134995238018 -4.025336191677 -49.160331429695 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -531.3168 -531.0103 -530.6467 -530.6278 -530.5601 -530.4621 -530.3898 -530.3248 -530.0984 -31.7961 -30.9569 -30.7265 -30.6282 -30.5930 -30.2521 -30.1428 -30.0350 -29.8246 -17.2023 -16.9959 -16.5823 -16.5150 -16.3811 -16.3359 -16.2319 -16.2203 -15.9817 -15.8047 -13.7263 -13.4850 -13.2767 -12.7847 -12.5546 -12.2644 -12.2089 -11.9872 -11.6298 -10.6955 -10.6649 -10.5022 -10.4374 -10.3603 -10.2898 -10.1991 -10.0509 2.7529 3.4697 3.8594 4.3502 4.8031 5.0168 6.0374 6.0734 6.1835 6.2248 7.5021 7.8829 8.0685 8.7232 9.0881 9.3649 9.6123 9.9696 10.6653 21.0117 21.6033 21.9023 22.3656 23.0693 23.2248 23.2896 23.7136 23.8066 24.1496 24.7535 25.0794 25.5114 25.6812 26.0210 26.3453 26.5791 26.8513 27.1439 27.5880 27.8238 27.8840 28.2899 28.5249 29.0464 29.5277 30.1390 30.4505 30.9675 31.3862 31.5629 31.6623 31.7492 31.9426 32.5416 32.7929 33.2008 33.4438 33.8528 34.4182 35.4352 35.9626 36.5763 37.9114 39.0316 39.2452 46.2699 46.8220 46.8733 46.8990 47.6515 47.7168 47.8806 47.9449 47.9612 48.0449 48.1395 48.1703 48.2151 48.2546 48.3269 48.3758 48.4343 48.4997 48.6262 48.7423 48.8698 48.9490 49.0653 49.7970 49.9983 50.1483 51.6714 52.4134 52.5475 52.9957 53.4157 53.6934 53.9873 54.4421 54.6744 64.7552 64.9537 67.7889 68.0540 68.4792 69.5509 69.6537 71.3229 72.1002 72.4766 72.8525 73.2014 74.0687 74.5372 74.7658 75.3065 75.4430 77.8959 79.8255 686.5103 687.8121 689.7094 690.3529 693.2998 694.7784 695.5695 695.9975 698.4323 1.0000000 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.927113 0.464096 0.453165 0.512418 0.486958 0.465321 -0.865955 0.474360 -0.913901 0.503673 0.474342 0.500759 -0.844755 0.485864 -0.941567 0.476026 -0.902281 0.464897 -0.895798 0.479262 0.476631 -0.899247 0.472969 0.474412 -0.901049 0.473050 0.479136 0.474325 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 8.9271 0.5359 0.5468 0.4876 0.5130 0.5347 8.8660 0.5256 8.9139 0.4963 0.5257 0.4992 8.8448 0.5141 8.9416 0.5240 8.9023 0.5351 8.8958 0.5207 0.5234 8.8992 0.5270 0.5256 8.9010 0.5270 0.5209 0.5257 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 -0.9271 0.4641 0.4532 0.5124 0.4870 0.4653 -0.8660 0.4744 -0.9139 0.5037 0.4743 0.5008 -0.8448 0.4859 -0.9416 0.4760 -0.9023 0.4649 -0.8958 0.4793 0.4766 -0.8992 0.4730 0.4744 -0.9010 0.4730 0.4791 0.4743 1.6204 0.8053 0.8061 0.7576 0.7472 0.7684 1.6912 0.7593 1.6647 0.7754 0.7593 0.7770 1.7643 0.7479 1.6228 0.7949 1.6483 0.8042 1.6995 0.7563 0.7963 1.6916 0.8018 0.7608 1.6700 0.7611 0.7935 0.8017 1.6204 0.8053 0.8061 0.7576 0.7472 0.7684 1.6912 0.7593 1.6647 0.7754 0.7593 0.7770 1.7643 0.7479 1.6228 0.7949 1.6483 0.8042 1.6995 0.7563 0.7963 1.6916 0.8018 0.7608 1.6700 0.7611 0.7935 0.8017 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6869 0.7236 0.1709 0.1193 0.4885 0.2688 0.7464 0.7695 0.7604 0.7605 0.1582 0.5660 0.5487 0.2048 0.2280 0.7470 0.1298 0.6627 0.6420 0.6781 0.1717 0.1239 0.7536 0.6221 0.6277 0.7581 0.1437 0.7611 0.6469 0 1 0 2 0 22 1 12 3 8 3 14 4 12 5 16 6 7 6 10 6 27 8 9 8 11 9 18 11 24 12 13 12 15 14 15 14 27 16 17 16 20 17 21 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010057992 -686.974152113986 0.99718 0.42231 1.41948 -1.02785 0.55583 -0.47201 0.63227 0.21088 0.84315 1.71716 4.36468 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 18 19 20 21 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:.1879,-2.4347,-.2318;1.0676,-2.0226,-.3246;-.1839,-2.0221,.5613;.5883,1.4622,.2882;3.2436,-1.3616,-1.0562;-3.6618,-2.1699,.47;3.5034,2.7117,1.7799;4.0866,3.2657,1.2505;-.4584,1.4866,.4822;-.7288,.6545,.9973;2.9285,3.3368,2.2335;-.9442,1.4491,-.4198;2.6719,-1.1776,-.3022;3.1664,-1.4874,.465;1.9453,1.4658,-.0506;2.2591,.5407,-.1254;-3.4068,-1.2692,.2448;-2.9162,-1.3575,-.5959;-1.214,-.6697,1.6712;-1.3946,-.5958,2.6147;-2.0785,-.8875,1.2384;-1.6353,-1.3806,-1.8987;-.9015,-1.787,-1.3743;-1.7266,-1.9059,-2.6997;-1.6425,1.3104,-1.7687;-2.5723,1.5187,-1.6218;-1.6268,.3371,-1.9232;2.5041,1.898,.6377; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 597.5082429442 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 2.281e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.049 sec Total time needed 0.055 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 5 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:.1879,-2.4347,-.2318;1.0676,-2.0226,-.3246;-.1839,-2.0221,.5613;.5883,1.4622,.2882;3.2436,-1.3616,-1.0562;-3.6618,-2.1699,.47;3.5034,2.7117,1.7799;4.0866,3.2657,1.2505;-.4584,1.4866,.4822;-.7288,.6545,.9973;2.9285,3.3368,2.2335;-.9442,1.4491,-.4198;2.6719,-1.1776,-.3022;3.1664,-1.4874,.465;1.9453,1.4658,-.0506;2.2591,.5407,-.1254;-3.4068,-1.2692,.2448;-2.9162,-1.3575,-.5959;-1.214,-.6697,1.6712;-1.3946,-.5958,2.6147;-2.0785,-.8875,1.2384;-1.6353,-1.3806,-1.8987;-.9015,-1.787,-1.3743;-1.7266,-1.9059,-2.6997;-1.6425,1.3104,-1.7687;-2.5723,1.5187,-1.6218;-1.6268,.3371,-1.9232;2.5041,1.898,.6377; 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 2024 GEPOL Volume 1057.4053 GEPOL Surface-area 856.9254 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.4s -687.04001857 597.50824294 -1284.54826152 -2124.09610987 839.54784835 -0.13852246 -1369.67210380 682.63208523 2.00645726 44.999953215838 44.999953215838 89.999906431676 -45.137541822654 -4.025637849523 -49.163179672177 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -531.3156 -531.0059 -530.6454 -530.6260 -530.5547 -530.4626 -530.3791 -530.3222 -530.1066 -31.8029 -30.9673 -30.7325 -30.6337 -30.6021 -30.2570 -30.1508 -30.0380 -29.8286 -17.2072 -16.9965 -16.5904 -16.5263 -16.3838 -16.3474 -16.2223 -16.2185 -15.9887 -15.8070 -13.7359 -13.4884 -13.2814 -12.7897 -12.5603 -12.2686 -12.2147 -11.9872 -11.6319 -10.6974 -10.6649 -10.5036 -10.4390 -10.3602 -10.2869 -10.2013 -10.0553 2.7590 3.4779 3.8633 4.3574 4.8106 5.0305 6.0485 6.0843 6.1829 6.2263 7.5180 7.8913 8.0830 8.7229 9.1083 9.3844 9.6021 9.9800 10.6871 20.9961 21.5997 21.8978 22.3676 23.0615 23.2276 23.2824 23.7109 23.8038 24.1484 24.7576 25.0728 25.5136 25.6881 26.0370 26.3572 26.5876 26.8620 27.1594 27.5993 27.8446 27.8832 28.2917 28.5286 29.0577 29.5421 30.1407 30.4419 30.9936 31.3909 31.5633 31.6635 31.7699 31.9368 32.5544 32.8102 33.2137 33.4697 33.8585 34.4316 35.4358 35.9618 36.5835 37.9037 39.0247 39.2589 46.2736 46.8229 46.8726 46.8987 47.6466 47.7130 47.8747 47.9393 47.9560 48.0361 48.1391 48.1683 48.2104 48.2580 48.3246 48.3821 48.4283 48.4976 48.6217 48.7358 48.8697 48.9425 49.0643 49.8018 49.9908 50.1452 51.6743 52.3993 52.5581 52.9945 53.4186 53.7036 53.9797 54.4445 54.6773 64.7855 64.9629 67.8487 68.1212 68.4812 69.5674 69.6599 71.3886 72.1435 72.4748 72.8860 73.2371 74.0657 74.4971 74.8006 75.3835 75.4623 77.9467 79.8907 686.5208 687.8223 689.7275 690.3693 693.2950 694.8143 695.5817 696.0272 698.4500 1.0000000 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.926683 0.464006 0.453387 0.512336 0.486872 0.465258 -0.865829 0.474282 -0.914022 0.503683 0.474327 0.500840 -0.844819 0.485854 -0.942042 0.476089 -0.902456 0.465069 -0.895902 0.479304 0.476798 -0.899255 0.473023 0.474452 -0.901254 0.473001 0.479287 0.474395 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 8.9267 0.5360 0.5466 0.4877 0.5131 0.5347 8.8658 0.5257 8.9140 0.4963 0.5257 0.4992 8.8448 0.5141 8.9420 0.5239 8.9025 0.5349 8.8959 0.5207 0.5232 8.8993 0.5270 0.5255 8.9013 0.5270 0.5207 0.5256 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 -0.9267 0.4640 0.4534 0.5123 0.4869 0.4653 -0.8658 0.4743 -0.9140 0.5037 0.4743 0.5008 -0.8448 0.4859 -0.9420 0.4761 -0.9025 0.4651 -0.8959 0.4793 0.4768 -0.8993 0.4730 0.4745 -0.9013 0.4730 0.4793 0.4744 1.6212 0.8053 0.8060 0.7578 0.7472 0.7684 1.6913 0.7593 1.6645 0.7753 0.7592 0.7768 1.7641 0.7479 1.6223 0.7949 1.6482 0.8041 1.6995 0.7563 0.7962 1.6917 0.8016 0.7607 1.6696 0.7611 0.7934 0.8016 1.6212 0.8053 0.8060 0.7578 0.7472 0.7684 1.6913 0.7593 1.6645 0.7753 0.7592 0.7768 1.7641 0.7479 1.6223 0.7949 1.6482 0.8041 1.6995 0.7563 0.7962 1.6917 0.8016 0.7607 1.6696 0.7611 0.7934 0.8016 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.6877 0.7232 0.1713 0.1185 0.4886 0.2689 0.7465 0.7695 0.7605 0.7606 0.1582 0.5659 0.5487 0.2049 0.2280 0.7471 0.1303 0.6621 0.6420 0.6777 0.1719 0.1243 0.7535 0.6217 0.6272 0.7580 0.1439 0.7612 0.6467 0 1 0 2 0 22 1 12 3 8 3 14 4 12 5 16 6 7 6 10 6 27 8 9 8 11 9 18 11 24 12 13 12 15 14 15 14 27 16 17 16 20 17 21 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010065791 -686.974167791184 1.00198 0.42151 1.42349 -1.01316 0.55240 -0.46076 0.63834 0.21121 0.84955 1.72057 4.37334 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 18 19 20 21 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:.1879,-2.4347,-.2318;1.0676,-2.0226,-.3246;-.1839,-2.0221,.5613;.5883,1.4622,.2882;3.2436,-1.3616,-1.0562;-3.6618,-2.1699,.47;3.5034,2.7117,1.7799;4.0866,3.2657,1.2505;-.4584,1.4866,.4822;-.7288,.6545,.9973;2.9285,3.3368,2.2335;-.9442,1.4491,-.4198;2.6719,-1.1776,-.3022;3.1664,-1.4874,.465;1.9453,1.4658,-.0506;2.2591,.5407,-.1254;-3.4068,-1.2692,.2448;-2.9162,-1.3575,-.5959;-1.214,-.6697,1.6712;-1.3946,-.5958,2.6147;-2.0785,-.8875,1.2384;-1.6353,-1.3806,-1.8987;-.9015,-1.787,-1.3743;-1.7266,-1.9059,-2.6997;-1.6425,1.3104,-1.7687;-2.5723,1.5187,-1.6218;-1.6268,.3371,-1.9232;2.5041,1.898,.6377; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 597.5082429442 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 2.281e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.036 sec Total time needed 0.055 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 5 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:.1879,-2.4347,-.2318;1.0676,-2.0226,-.3246;-.1839,-2.0221,.5613;.5883,1.4622,.2882;3.2436,-1.3616,-1.0562;-3.6618,-2.1699,.47;3.5034,2.7117,1.7799;4.0866,3.2657,1.2505;-.4584,1.4866,.4822;-.7288,.6545,.9973;2.9285,3.3368,2.2335;-.9442,1.4491,-.4198;2.6719,-1.1776,-.3022;3.1664,-1.4874,.465;1.9453,1.4658,-.0506;2.2591,.5407,-.1254;-3.4068,-1.2692,.2448;-2.9162,-1.3575,-.5959;-1.214,-.6697,1.6712;-1.3946,-.5958,2.6147;-2.0785,-.8875,1.2384;-1.6353,-1.3806,-1.8987;-.9015,-1.787,-1.3743;-1.7266,-1.9059,-2.6997;-1.6425,1.3104,-1.7687;-2.5723,1.5187,-1.6218;-1.6268,.3371,-1.9232;2.5041,1.898,.6377; 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 2024 GEPOL Volume 1057.4053 GEPOL Surface-area 856.9254 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -687.03996858 597.50824294 -1284.54821152 -2124.09350246 839.54529094 -0.13852343 -1369.66884522 682.62887664 2.00646192 44.999953213129 44.999953213129 89.999906426259 -45.137450597474 -4.025634838510 -49.163085435985 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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