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:1.6933,-.0617,-3.32;1.9162,-.8553,-3.8322;.7435,-.1607,-3.091;1.7556,.428,-.0202;3.5356,.0169,-.8225;.6748,-.4657,4.5669;-2.6001,1.3014,1.1282;-2.7802,1.9224,1.8416;1.1102,1.0006,.5636;.5129,.3723,1.1077;-3.4589,.9428,.8792;.4398,1.4744,-.0682;2.6497,-.3707,-.8594;2.3407,-.2679,-1.8059;-.4399,-2.1577,-.479;-.5287,-1.6684,.3632;-.2599,-.6407,4.4097;-.3798,-1.5606,4.671;-.5924,-.4814,1.7469;-1.3839,.0835,1.6146;-.4733,-.5745,2.7258;-.8402,-.2938,-2.3683;-.7569,-1.0114,-1.6881;-1.6011,-.5215,-2.9147;-.7124,1.9809,-.8947;-1.446,1.9045,-.257;-.8381,1.2163,-1.5027;.5083,-2.3148,-.5697; 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 610.0197760710 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 2.439e-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 0.016 sec Total time needed 0.022 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:1.6933,-.0617,-3.32;1.9162,-.8553,-3.8322;.7435,-.1607,-3.091;1.7556,.428,-.0202;3.5356,.0169,-.8225;.6748,-.4657,4.5669;-2.6001,1.3014,1.1282;-2.7802,1.9224,1.8416;1.1102,1.0006,.5636;.5129,.3723,1.1077;-3.4589,.9428,.8792;.4398,1.4744,-.0682;2.6497,-.3707,-.8594;2.3407,-.2679,-1.8059;-.4399,-2.1577,-.479;-.5287,-1.6684,.3632;-.2599,-.6407,4.4097;-.3798,-1.5606,4.671;-.5924,-.4814,1.7469;-1.3839,.0835,1.6146;-.4733,-.5745,2.7258;-.8402,-.2938,-2.3683;-.7569,-1.0114,-1.6881;-1.6011,-.5215,-2.9147;-.7124,1.9809,-.8947;-1.446,1.9045,-.257;-.8381,1.2163,-1.5027;.5083,-2.3148,-.5697; 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 2008 GEPOL Volume 1051.9104 GEPOL Surface-area 850.1290 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -687.04252299 610.01977607 -1297.06229907 -2148.55924782 851.49694875 -0.14167138 -1369.61050841 682.56798542 2.00655545 44.999920957275 44.999920957275 89.999841914550 -45.128273997910 -4.026892253242 -49.155166251152 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 -531.3941 -530.9061 -530.6652 -530.5819 -530.5179 -530.4920 -530.3730 -530.3379 -530.2833 -31.8911 -30.8823 -30.7027 -30.6535 -30.5215 -30.3478 -30.0455 -29.9891 -29.8492 -17.2460 -16.8439 -16.4937 -16.4550 -16.4348 -16.2613 -16.2459 -16.1509 -15.9868 -15.9526 -13.8502 -13.4311 -13.2224 -12.8573 -12.6432 -12.3149 -12.1877 -12.0201 -11.6429 -10.6687 -10.6624 -10.4592 -10.3623 -10.3290 -10.2911 -10.1994 -10.1475 2.6943 3.5008 3.8281 4.4887 4.7324 5.2434 5.7249 6.1092 6.1675 6.4539 7.4584 7.9283 8.4461 8.9499 9.2201 9.2827 9.5884 9.8568 10.4300 20.6175 21.3110 21.8480 22.2541 23.0540 23.1920 23.3057 23.8645 24.0880 24.3828 24.7385 25.1904 25.3552 25.5797 26.0227 26.2677 26.3169 26.7470 26.8608 27.2706 27.6257 28.1230 28.5707 28.9660 29.1353 29.7386 30.2677 30.8851 31.2537 31.3647 31.4261 31.5354 31.8634 32.2594 32.7301 32.9075 33.5125 33.9332 34.6561 34.8663 35.5787 36.6132 37.0806 37.5723 38.3672 39.2310 46.3994 46.4798 46.8374 47.4867 47.6136 47.8510 47.9619 47.9909 48.0452 48.1217 48.1467 48.1994 48.2418 48.2765 48.3086 48.3738 48.4883 48.5664 48.6313 48.6764 48.7933 48.8878 49.0927 49.4072 49.7556 50.2246 51.0666 51.7981 52.7437 53.1412 53.2657 53.5331 54.0053 54.5011 54.8530 64.9774 65.0604 67.5720 68.2098 69.1601 69.4405 69.7775 70.9357 72.2295 72.3771 72.8699 73.5844 73.9584 74.3089 75.0787 75.4599 75.6944 77.9752 78.7801 686.5968 688.1248 689.4361 690.5934 693.0331 695.5008 695.7500 696.0658 698.4692 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 -0.908353 0.464746 0.470803 0.508098 0.475843 0.475366 -0.848840 0.483866 -0.907315 0.503204 0.484246 0.496747 -0.907985 0.475893 -0.903045 0.471045 -0.865115 0.475701 -0.931865 0.476874 0.480913 -0.895569 0.475211 0.475331 -0.925883 0.466220 0.471814 0.462050 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 8.9084 0.5353 0.5292 0.4919 0.5242 0.5246 8.8488 0.5161 8.9073 0.4968 0.5158 0.5033 8.9080 0.5241 8.9030 0.5290 8.8651 0.5243 8.9319 0.5231 0.5191 8.8956 0.5248 0.5247 8.9259 0.5338 0.5282 0.5380 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 -0.9084 0.4647 0.4708 0.5081 0.4758 0.4754 -0.8488 0.4839 -0.9073 0.5032 0.4842 0.4967 -0.9080 0.4759 -0.9030 0.4710 -0.8651 0.4757 -0.9319 0.4769 0.4809 -0.8956 0.4752 0.4753 -0.9259 0.4662 0.4718 0.4620 1.6449 0.7691 0.7995 0.7675 0.7589 0.7584 1.7504 0.7502 1.6756 0.7740 0.7500 0.7807 1.6608 0.8003 1.6499 0.7970 1.6955 0.7581 1.6735 0.7914 0.7962 1.7008 0.7988 0.7596 1.6462 0.8002 0.8003 0.7746 1.6449 0.7691 0.7995 0.7675 0.7589 0.7584 1.7504 0.7502 1.6756 0.7740 0.7500 0.7807 1.6608 0.8003 1.6499 0.7970 1.6955 0.7581 1.6735 0.7914 0.7962 1.7008 0.7988 0.7596 1.6462 0.8002 0.8003 0.7746 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7695 0.6603 0.1844 0.1380 0.5200 0.2453 0.7575 0.7594 0.7496 0.7494 0.1292 0.1036 0.5539 0.5369 0.2168 0.2455 0.6139 0.6808 0.1707 0.7665 0.1143 0.7592 0.1644 0.6580 0.6288 0.6238 0.7572 0.1407 0.6949 0.6576 0 1 0 2 0 13 2 21 3 8 3 12 4 12 5 16 6 7 6 10 6 19 6 25 8 9 8 11 9 18 11 24 12 13 14 15 14 22 14 27 15 18 16 17 16 20 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010623797 -686.974593489215 -1.02313 0.02480 -0.99833 -1.34380 0.29509 -1.04871 1.11859 0.60976 1.72835 2.25470 5.73099 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:1.697,-.07,-3.3144;1.913,-.8614,-3.8194;.7435,-.1595,-3.0971;1.7531,.4306,-.0237;3.5327,.0136,-.821;.6771,-.4713,4.5685;-2.5992,1.3036,1.1289;-2.7846,1.9242,1.8415;1.1084,1.0026,.5618;.5129,.3719,1.1057;-3.4563,.9427,.8781;.4359,1.4765,-.0671;2.6498,-.3718,-.8591;2.347,-.2626,-1.8021;-.4431,-2.1566,-.478;-.5248,-1.6643,.3613;-.256,-.6468,4.4071;-.3747,-1.5652,4.6712;-.5903,-.4793,1.7485;-1.3817,.0851,1.6163;-.4725,-.5741,2.726;-.8393,-.2931,-2.3696;-.7527,-1.0085,-1.6892;-1.5991,-.524,-2.914;-.7159,1.9828,-.8966;-1.4517,1.9058,-.2618;-.8424,1.2194,-1.5055;.5026,-2.3131,-.5714; 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 610.1720502914 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 2.439e-02 Time for diagonalization 0.008 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.132 sec Total time needed 0.230 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:1.697,-.07,-3.3144;1.913,-.8614,-3.8194;.7435,-.1595,-3.0971;1.7531,.4306,-.0237;3.5327,.0136,-.821;.6771,-.4713,4.5685;-2.5992,1.3036,1.1289;-2.7846,1.9242,1.8415;1.1084,1.0026,.5618;.5129,.3719,1.1057;-3.4563,.9427,.8781;.4359,1.4765,-.0671;2.6498,-.3718,-.8591;2.347,-.2626,-1.8021;-.4431,-2.1566,-.478;-.5248,-1.6643,.3613;-.256,-.6468,4.4071;-.3747,-1.5652,4.6712;-.5903,-.4793,1.7485;-1.3817,.0851,1.6163;-.4725,-.5741,2.726;-.8393,-.2931,-2.3696;-.7527,-1.0085,-1.6892;-1.5991,-.524,-2.914;-.7159,1.9828,-.8966;-1.4517,1.9058,-.2618;-.8424,1.2194,-1.5055;.5026,-2.3131,-.5714; 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 2003 GEPOL Volume 1051.0408 GEPOL Surface-area 849.3445 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -687.04261134 610.17205029 -1297.21466163 -2148.82226245 851.60760082 -0.14146683 -1369.64851067 682.60589933 2.00649967 44.999921776047 44.999921776047 89.999843552094 -45.133719371670 -4.027305151459 -49.161024523129 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 -531.4017 -530.9061 -530.6591 -530.5511 -530.5078 -530.4849 -530.3711 -530.3253 -530.2466 -31.8967 -30.8857 -30.7138 -30.6729 -30.5532 -30.3592 -30.0720 -29.9979 -29.8753 -17.2493 -16.8522 -16.4884 -16.4641 -16.4449 -16.2825 -16.2478 -16.1531 -16.0013 -15.9631 -13.8589 -13.4381 -13.2343 -12.8653 -12.6551 -12.3219 -12.1996 -12.0235 -11.6505 -10.6737 -10.6625 -10.4621 -10.3660 -10.3303 -10.2939 -10.2022 -10.1456 2.7064 3.5164 3.8356 4.5104 4.7772 5.2793 5.7347 6.1090 6.1763 6.4633 7.4722 7.9456 8.4641 8.9826 9.2259 9.2989 9.6051 9.8679 10.4361 20.6123 21.3067 21.8525 22.2526 23.0532 23.1818 23.3075 23.8712 24.0985 24.4071 24.7497 25.1965 25.3581 25.5538 26.0344 26.2965 26.3543 26.8005 26.8859 27.2936 27.6482 28.1313 28.5999 28.9812 29.1429 29.7560 30.2669 30.9017 31.2585 31.3815 31.4453 31.5586 31.8696 32.2701 32.7292 32.9378 33.5330 33.9645 34.6727 34.8736 35.5920 36.6102 37.0937 37.5886 38.3760 39.2343 46.4110 46.4781 46.8344 47.4883 47.6104 47.8348 47.9387 47.9706 48.0470 48.1100 48.1403 48.1877 48.2294 48.2713 48.2992 48.3562 48.4882 48.5631 48.6239 48.6762 48.7901 48.8802 49.0857 49.3940 49.7478 50.2142 51.0681 51.8009 52.7513 53.1581 53.2745 53.5275 54.0283 54.5009 54.8576 65.0052 65.0711 67.6659 68.3303 69.2866 69.5067 69.8297 70.9479 72.2266 72.4107 72.8928 73.5985 74.0213 74.3252 75.1932 75.6182 75.7901 77.9941 78.7413 686.6118 688.1602 689.4519 690.6173 693.0452 695.5142 695.7533 696.1031 698.4697 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 -0.908000 0.464377 0.470483 0.508100 0.475459 0.475284 -0.848804 0.483819 -0.907243 0.503421 0.484106 0.496769 -0.907452 0.476174 -0.902757 0.470874 -0.865007 0.475614 -0.931886 0.476801 0.481142 -0.895413 0.474971 0.475185 -0.925738 0.466154 0.471705 0.461862 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 8.9080 0.5356 0.5295 0.4919 0.5245 0.5247 8.8488 0.5162 8.9072 0.4966 0.5159 0.5032 8.9075 0.5238 8.9028 0.5291 8.8650 0.5244 8.9319 0.5232 0.5189 8.8954 0.5250 0.5248 8.9257 0.5338 0.5283 0.5381 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 -0.9080 0.4644 0.4705 0.5081 0.4755 0.4753 -0.8488 0.4838 -0.9072 0.5034 0.4841 0.4968 -0.9075 0.4762 -0.9028 0.4709 -0.8650 0.4756 -0.9319 0.4768 0.4811 -0.8954 0.4750 0.4752 -0.9257 0.4662 0.4717 0.4619 1.6450 0.7692 0.7998 0.7675 0.7591 0.7584 1.7504 0.7502 1.6759 0.7736 0.7501 0.7808 1.6615 0.8003 1.6502 0.7972 1.6956 0.7581 1.6732 0.7915 0.7961 1.7008 0.7992 0.7597 1.6464 0.8003 0.8003 0.7746 1.6450 0.7692 0.7998 0.7675 0.7591 0.7584 1.7504 0.7502 1.6759 0.7736 0.7501 0.7808 1.6615 0.8003 1.6502 0.7972 1.6956 0.7581 1.6732 0.7915 0.7961 1.7008 0.7992 0.7597 1.6464 0.8003 0.8003 0.7746 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.7698 0.6613 0.1836 0.1376 0.5202 0.2450 0.7581 0.7595 0.7497 0.7495 0.1289 0.1037 0.5534 0.5373 0.2169 0.2452 0.6149 0.6815 0.1705 0.7668 0.1139 0.7594 0.1644 0.6583 0.6287 0.6244 0.7574 0.1404 0.6950 0.6582 0 1 0 2 0 13 2 21 3 8 3 12 4 12 5 16 6 7 6 10 6 19 6 25 8 9 8 11 9 18 11 24 12 13 14 15 14 22 14 27 15 18 16 17 16 20 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010624439 -686.974755546684 -1.03140 0.02747 -1.00393 -1.32955 0.29498 -1.03457 1.11407 0.61197 1.72603 2.24887 5.71617 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:1.7008,-.0742,-3.3112;1.9152,-.867,-3.8112;.7471,-.1631,-3.0956;1.7502,.4331,-.024;3.5319,.0158,-.8225;.6808,-.478,4.5703;-2.5994,1.3054,1.1294;-2.79,1.9262,1.8406;1.1053,1.0075,.5585;.5111,.3779,1.1059;-3.4547,.9417,.8766;.4322,1.4774,-.072;2.651,-.3724,-.8543;2.3476,-.2735,-1.7966;-.4455,-2.1552,-.4785;-.525,-1.6613,.3594;-.2514,-.654,4.4059;-.3693,-1.5721,4.6707;-.5871,-.4761,1.7492;-1.3792,.0875,1.6197;-.4676,-.5742,2.7258;-.8397,-.291,-2.3722;-.7527,-1.004,-1.6903;-1.5983,-.5249,-2.9164;-.7209,1.9868,-.8991;-1.4563,1.9077,-.2641;-.847,1.2232,-1.5076;.4997,-2.3118,-.5715; 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 610.0820297304 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 2.439e-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 0.021 sec Total time needed 0.026 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:1.7008,-.0742,-3.3112;1.9152,-.867,-3.8112;.7471,-.1631,-3.0956;1.7502,.4331,-.024;3.5319,.0158,-.8225;.6808,-.478,4.5703;-2.5994,1.3054,1.1294;-2.79,1.9262,1.8406;1.1053,1.0075,.5585;.5111,.3779,1.1059;-3.4547,.9417,.8766;.4322,1.4774,-.072;2.651,-.3724,-.8543;2.3476,-.2735,-1.7966;-.4455,-2.1552,-.4785;-.525,-1.6613,.3594;-.2514,-.654,4.4059;-.3693,-1.5721,4.6707;-.5871,-.4761,1.7492;-1.3792,.0875,1.6197;-.4676,-.5742,2.7258;-.8397,-.291,-2.3722;-.7527,-1.004,-1.6903;-1.5983,-.5249,-2.9164;-.7209,1.9868,-.8991;-1.4563,1.9077,-.2641;-.847,1.2232,-1.5076;.4997,-2.3118,-.5715; 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 2003 GEPOL Volume 1051.0343 GEPOL Surface-area 849.4829 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -687.04257837 610.08202973 -1297.12460810 -2148.63683892 851.51223082 -0.14165569 -1369.67596525 682.63338688 2.00645909 44.999918121680 44.999918121680 89.999836243359 -45.136408385653 -4.027378657044 -49.163787042697 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 -531.4058 -530.9047 -530.6649 -530.5710 -530.5146 -530.4927 -530.3716 -530.3337 -530.2668 -31.9010 -30.8866 -30.7202 -30.6846 -30.5700 -30.3664 -30.0895 -30.0047 -29.8925 -17.2526 -16.8582 -16.4860 -16.4679 -16.4503 -16.2946 -16.2475 -16.1521 -16.0094 -15.9685 -13.8627 -13.4423 -13.2408 -12.8733 -12.6630 -12.3272 -12.2091 -12.0325 -11.6595 -10.6812 -10.6626 -10.4661 -10.3732 -10.3349 -10.2977 -10.2077 -10.1577 2.7057 3.5169 3.8361 4.5121 4.7873 5.2854 5.7362 6.1085 6.1772 6.4627 7.4734 7.9469 8.4591 8.9856 9.2230 9.2991 9.6013 9.8725 10.4329 20.6107 21.3077 21.8565 22.2538 23.0485 23.1720 23.3076 23.8711 24.1031 24.4115 24.7590 25.1973 25.3569 25.5472 26.0382 26.3037 26.3583 26.8173 26.8978 27.3051 27.6516 28.1377 28.6111 28.9928 29.1454 29.7566 30.2612 30.9046 31.2525 31.3762 31.4489 31.5611 31.8632 32.2609 32.7190 32.9425 33.5268 33.9707 34.6831 34.8785 35.5862 36.6126 37.0834 37.5985 38.3825 39.2439 46.4101 46.4835 46.8317 47.4781 47.6082 47.8252 47.9178 47.9610 48.0494 48.1071 48.1334 48.1807 48.2215 48.2657 48.2937 48.3413 48.4868 48.5601 48.6214 48.6697 48.7852 48.8743 49.0855 49.3869 49.7478 50.1983 51.0498 51.8012 52.7530 53.1625 53.2776 53.5243 54.0432 54.5054 54.8509 65.0114 65.0745 67.6781 68.3620 69.3011 69.5057 69.8369 70.9369 72.2214 72.4141 72.9000 73.6129 74.0267 74.3198 75.1995 75.6212 75.8145 78.0062 78.7189 686.6108 688.1560 689.4448 690.6068 693.0412 695.5007 695.7480 696.0900 698.4716 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 -0.908471 0.464504 0.470460 0.508228 0.475680 0.475329 -0.848747 0.483778 -0.907113 0.503534 0.483991 0.496734 -0.907824 0.476307 -0.902884 0.470810 -0.865132 0.475654 -0.931802 0.476840 0.481358 -0.895445 0.474921 0.475238 -0.925589 0.466085 0.471627 0.461931 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 8.9085 0.5355 0.5295 0.4918 0.5243 0.5247 8.8487 0.5162 8.9071 0.4965 0.5160 0.5033 8.9078 0.5237 8.9029 0.5292 8.8651 0.5243 8.9318 0.5232 0.5186 8.8954 0.5251 0.5248 8.9256 0.5339 0.5284 0.5381 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 -0.9085 0.4645 0.4705 0.5082 0.4757 0.4753 -0.8487 0.4838 -0.9071 0.5035 0.4840 0.4967 -0.9078 0.4763 -0.9029 0.4708 -0.8651 0.4757 -0.9318 0.4768 0.4814 -0.8954 0.4749 0.4752 -0.9256 0.4661 0.4716 0.4619 1.6445 0.7690 0.7999 0.7674 0.7589 0.7584 1.7504 0.7503 1.6760 0.7734 0.7502 0.7809 1.6610 0.8003 1.6500 0.7972 1.6955 0.7581 1.6733 0.7914 0.7959 1.7006 0.7993 0.7597 1.6466 0.8004 0.8003 0.7745 1.6445 0.7690 0.7999 0.7674 0.7589 0.7584 1.7504 0.7503 1.6760 0.7734 0.7502 0.7809 1.6610 0.8003 1.6500 0.7972 1.6955 0.7581 1.6733 0.7914 0.7959 1.7006 0.7993 0.7597 1.6466 0.8004 0.8003 0.7745 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.7697 0.6617 0.1831 0.1374 0.5209 0.2443 0.7580 0.7595 0.7498 0.7496 0.1286 0.1038 0.5529 0.5375 0.2174 0.2452 0.6155 0.6819 0.1700 0.7669 0.1136 0.7593 0.1644 0.6586 0.6286 0.6249 0.7574 0.1400 0.6950 0.6586 0 1 0 2 0 13 2 21 3 8 3 12 4 12 5 16 6 7 6 10 6 19 6 25 8 9 8 11 9 18 11 24 12 13 14 15 14 22 14 27 15 18 16 17 16 20 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010621319 -686.974785312596 -1.03559 0.02751 -1.00808 -1.34305 0.29585 -1.04720 1.11656 0.61512 1.73168 2.26087 5.74668 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:1.705,-.0827,-3.31;1.9172,-.8809,-3.8016;.7512,-.1681,-3.0949;1.748,.4406,-.0249;3.5319,.0117,-.816;.6883,-.4885,4.5716;-2.6007,1.3077,1.129;-2.7964,1.9288,1.8387;1.1014,1.0138,.5559;.5091,.3819,1.1036;-3.4542,.9407,.8748;.4276,1.4827,-.0738;2.6501,-.3738,-.8485;2.3501,-.2721,-1.7905;-.4484,-2.1527,-.4788;-.5258,-1.6576,.3582;-.2437,-.664,4.4058;-.3609,-1.5825,4.6692;-.5836,-.4713,1.751;-1.3767,.0911,1.6238;-.4626,-.5729,2.7269;-.8406,-.2887,-2.3761;-.7534,-1.0004,-1.6938;-1.5979,-.525,-2.9208;-.7271,1.9908,-.9029;-1.4624,1.9106,-.2678;-.8534,1.2274,-1.5113;.4967,-2.3097,-.5718; 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 609.8638292327 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 2.442e-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 0.034 sec Total time needed 0.041 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:1.705,-.0827,-3.31;1.9172,-.8809,-3.8016;.7512,-.1681,-3.0949;1.748,.4406,-.0249;3.5319,.0117,-.816;.6883,-.4885,4.5716;-2.6007,1.3077,1.129;-2.7964,1.9288,1.8387;1.1014,1.0138,.5559;.5091,.3819,1.1036;-3.4542,.9407,.8748;.4276,1.4827,-.0738;2.6501,-.3738,-.8485;2.3501,-.2721,-1.7905;-.4484,-2.1527,-.4788;-.5258,-1.6576,.3582;-.2437,-.664,4.4058;-.3609,-1.5825,4.6692;-.5836,-.4713,1.751;-1.3767,.0911,1.6238;-.4626,-.5729,2.7269;-.8406,-.2887,-2.3761;-.7534,-1.0004,-1.6938;-1.5979,-.525,-2.9208;-.7271,1.9908,-.9029;-1.4624,1.9106,-.2678;-.8534,1.2274,-1.5113;.4967,-2.3097,-.5718; 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 2002 GEPOL Volume 1051.1268 GEPOL Surface-area 849.6657 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -687.04251251 609.86382923 -1296.90634175 -2148.19192750 851.28558576 -0.14172364 -1369.67415049 682.63163798 2.00646157 44.999917014292 44.999917014292 89.999834028584 -45.136389296732 -4.027264150441 -49.163653447173 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 -531.4134 -530.9013 -530.6631 -530.5611 -530.5132 -530.4995 -530.3696 -530.3276 -530.2553 -31.9051 -30.8849 -30.7212 -30.6852 -30.5721 -30.3672 -30.0925 -30.0079 -29.8961 -17.2563 -16.8668 -16.4801 -16.4655 -16.4506 -16.2924 -16.2431 -16.1480 -16.0033 -15.9655 -13.8620 -13.4407 -13.2394 -12.8737 -12.6648 -12.3287 -12.2140 -12.0353 -11.6638 -10.6839 -10.6616 -10.4671 -10.3765 -10.3356 -10.2959 -10.2067 -10.1543 2.7049 3.5170 3.8358 4.5124 4.7931 5.2843 5.7354 6.1082 6.1775 6.4589 7.4723 7.9442 8.4508 8.9813 9.2189 9.2955 9.5964 9.8736 10.4286 20.6143 21.3154 21.8634 22.2578 23.0478 23.1665 23.3070 23.8697 24.1019 24.4231 24.7678 25.1979 25.3568 25.5391 26.0398 26.3113 26.3678 26.8265 26.9213 27.3118 27.6616 28.1397 28.6177 28.9963 29.1481 29.7550 30.2526 30.9076 31.2422 31.3759 31.4519 31.5682 31.8634 32.2474 32.7005 32.9451 33.5087 33.9663 34.6902 34.8749 35.5818 36.6132 37.0660 37.5939 38.3827 39.2507 46.4051 46.4760 46.8285 47.4793 47.6083 47.8219 47.9086 47.9569 48.0531 48.1038 48.1314 48.1828 48.2210 48.2662 48.2919 48.3385 48.4896 48.5640 48.6159 48.6705 48.7822 48.8698 49.0815 49.3821 49.7454 50.2021 51.0532 51.8032 52.7543 53.1695 53.2828 53.5257 54.0596 54.5086 54.8440 65.0134 65.0753 67.6703 68.3534 69.3096 69.5057 69.8303 70.9127 72.2161 72.4114 72.8961 73.6187 74.0160 74.3048 75.1857 75.5960 75.8165 78.0148 78.6897 686.6102 688.1504 689.4413 690.6159 693.0287 695.4925 695.7320 696.0771 698.4642 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 -0.908298 0.464424 0.470188 0.508183 0.475544 0.475311 -0.848787 0.483763 -0.907045 0.503700 0.483889 0.496787 -0.907479 0.476132 -0.902770 0.470689 -0.865052 0.475631 -0.931582 0.476861 0.481409 -0.895307 0.474786 0.475206 -0.925570 0.466046 0.471513 0.461830 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 8.9083 0.5356 0.5298 0.4918 0.5245 0.5247 8.8488 0.5162 8.9070 0.4963 0.5161 0.5032 8.9075 0.5239 8.9028 0.5293 8.8651 0.5244 8.9316 0.5231 0.5186 8.8953 0.5252 0.5248 8.9256 0.5340 0.5285 0.5382 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 -0.9083 0.4644 0.4702 0.5082 0.4755 0.4753 -0.8488 0.4838 -0.9070 0.5037 0.4839 0.4968 -0.9075 0.4761 -0.9028 0.4707 -0.8651 0.4756 -0.9316 0.4769 0.4814 -0.8953 0.4748 0.4752 -0.9256 0.4660 0.4715 0.4618 1.6446 0.7691 0.8001 0.7676 0.7590 0.7584 1.7503 0.7503 1.6761 0.7731 0.7502 0.7810 1.6615 0.8005 1.6500 0.7973 1.6956 0.7581 1.6734 0.7913 0.7959 1.7006 0.7994 0.7597 1.6466 0.8004 0.8004 0.7746 1.6446 0.7691 0.8001 0.7676 0.7590 0.7584 1.7503 0.7503 1.6761 0.7731 0.7502 0.7810 1.6615 0.8005 1.6500 0.7973 1.6956 0.7581 1.6734 0.7913 0.7959 1.7006 0.7994 0.7597 1.6466 0.8004 0.8004 0.7746 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7698 0.6622 0.1826 0.1372 0.5214 0.2440 0.7582 0.7596 0.7498 0.7497 0.1283 0.1039 0.5522 0.5378 0.2177 0.2449 0.6162 0.6824 0.1696 0.7670 0.1133 0.7594 0.1645 0.6589 0.6285 0.6255 0.7575 0.1398 0.6950 0.6590 0 1 0 2 0 13 2 21 3 8 3 12 4 12 5 16 6 7 6 10 6 19 6 25 8 9 8 11 9 18 11 24 12 13 14 15 14 22 14 27 15 18 16 17 16 20 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010612342 -686.974791057533 -1.03389 0.02785 -1.00604 -1.34946 0.29649 -1.05297 1.12292 0.61843 1.74134 2.27005 5.77001 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:1.7106,-.0948,-3.3048;1.9219,-.8931,-3.7978;.756,-.178,-3.0938;1.7425,.4454,-.0234;3.532,.0151,-.8088;.7005,-.5034,4.5711;-2.6037,1.3098,1.1273;-2.8011,1.9313,1.8361;1.0968,1.0229,.5525;.5051,.3932,1.1049;-3.4568,.9424,.8727;.4231,1.49,-.0779;2.6517,-.3753,-.8375;2.3518,-.2818,-1.78;-.4516,-2.1489,-.479;-.5281,-1.6534,.3578;-.2319,-.6776,4.4057;-.3493,-1.5967,4.6676;-.5791,-.4641,1.7531;-1.3747,.0948,1.6271;-.4582,-.5703,2.7287;-.842,-.2863,-2.3815;-.7565,-.9973,-1.6989;-1.5985,-.5234,-2.9273;-.735,1.9957,-.908;-1.47,1.914,-.2725;-.8606,1.2327,-1.5167;.4938,-2.3055,-.5721; 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 609.5325992893 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 2.443e-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 0.160 sec Total time needed 0.166 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:1.7106,-.0948,-3.3048;1.9219,-.8931,-3.7978;.756,-.178,-3.0938;1.7425,.4454,-.0234;3.532,.0151,-.8088;.7005,-.5034,4.5711;-2.6037,1.3098,1.1273;-2.8011,1.9313,1.8361;1.0968,1.0229,.5525;.5051,.3932,1.1049;-3.4568,.9424,.8727;.4231,1.49,-.0779;2.6517,-.3753,-.8375;2.3518,-.2818,-1.78;-.4516,-2.1489,-.479;-.5281,-1.6534,.3578;-.2319,-.6776,4.4057;-.3493,-1.5967,4.6676;-.5791,-.4641,1.7531;-1.3747,.0948,1.6271;-.4582,-.5703,2.7287;-.842,-.2863,-2.3815;-.7565,-.9973,-1.6989;-1.5985,-.5234,-2.9273;-.735,1.9957,-.908;-1.47,1.914,-.2725;-.8606,1.2327,-1.5167;.4938,-2.3055,-.5721; 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 2007 GEPOL Volume 1051.6810 GEPOL Surface-area 850.3162 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -687.04246444 609.53259929 -1296.57506373 -2147.54052112 850.96545740 -0.14166233 -1369.67036158 682.62789715 2.00646702 44.999916842353 44.999916842353 89.999833684705 -45.135778993755 -4.027025391570 -49.162804385325 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 -531.4136 -530.9022 -530.6642 -530.5650 -530.5114 -530.5047 -530.3686 -530.3306 -530.2577 -31.9067 -30.8833 -30.7202 -30.6811 -30.5678 -30.3662 -30.0921 -30.0093 -29.8961 -17.2585 -16.8755 -16.4740 -16.4636 -16.4505 -16.2854 -16.2393 -16.1438 -15.9932 -15.9618 -13.8589 -13.4370 -13.2358 -12.8724 -12.6668 -12.3296 -12.2175 -12.0354 -11.6665 -10.6849 -10.6618 -10.4691 -10.3792 -10.3355 -10.2933 -10.2075 -10.1545 2.7013 3.5136 3.8338 4.5071 4.7917 5.2786 5.7311 6.1084 6.1760 6.4504 7.4664 7.9376 8.4332 8.9705 9.2092 9.2870 9.5819 9.8717 10.4230 20.6224 21.3221 21.8726 22.2656 23.0489 23.1609 23.3160 23.8657 24.1003 24.4245 24.7783 25.1984 25.3480 25.5384 26.0443 26.3101 26.3706 26.8257 26.9343 27.3136 27.6620 28.1377 28.6278 28.9962 29.1463 29.7397 30.2443 30.9060 31.2268 31.3643 31.4442 31.5563 31.8616 32.2239 32.6790 32.9381 33.4968 33.9630 34.6916 34.8797 35.5613 36.6150 37.0358 37.5932 38.3761 39.2517 46.3983 46.4765 46.8280 47.4757 47.6148 47.8223 47.9011 47.9553 48.0555 48.1064 48.1316 48.1901 48.2221 48.2674 48.2917 48.3394 48.4927 48.5636 48.6104 48.6732 48.7722 48.8611 49.0795 49.3776 49.7486 50.2106 51.0435 51.8000 52.7593 53.1675 53.2877 53.5245 54.0760 54.5088 54.8336 65.0114 65.0728 67.6314 68.3334 69.2901 69.4685 69.8135 70.8881 72.2146 72.4025 72.8907 73.5953 73.9762 74.2763 75.1517 75.5434 75.7992 78.0016 78.6590 686.6062 688.1305 689.4254 690.6012 693.0051 695.4625 695.7053 696.0503 698.4545 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 -0.908223 0.464339 0.469788 0.507953 0.475471 0.475312 -0.848799 0.483604 -0.906834 0.503942 0.483766 0.496914 -0.907172 0.475953 -0.902531 0.470291 -0.865069 0.475626 -0.931082 0.476841 0.481728 -0.894888 0.474530 0.475103 -0.925445 0.465909 0.471203 0.461771 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 8.9082 0.5357 0.5302 0.4920 0.5245 0.5247 8.8488 0.5164 8.9068 0.4961 0.5162 0.5031 8.9072 0.5240 8.9025 0.5297 8.8651 0.5244 8.9311 0.5232 0.5183 8.8949 0.5255 0.5249 8.9254 0.5341 0.5288 0.5382 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 -0.9082 0.4643 0.4698 0.5080 0.4755 0.4753 -0.8488 0.4836 -0.9068 0.5039 0.4838 0.4969 -0.9072 0.4760 -0.9025 0.4703 -0.8651 0.4756 -0.9311 0.4768 0.4817 -0.8949 0.4745 0.4751 -0.9254 0.4659 0.4712 0.4618 1.6444 0.7692 0.8005 0.7681 0.7591 0.7583 1.7501 0.7504 1.6762 0.7727 0.7503 0.7811 1.6620 0.8007 1.6501 0.7976 1.6956 0.7581 1.6741 0.7913 0.7957 1.7010 0.7996 0.7598 1.6466 0.8005 0.8007 0.7746 1.6444 0.7692 0.8005 0.7681 0.7591 0.7583 1.7501 0.7504 1.6762 0.7727 0.7503 0.7811 1.6620 0.8007 1.6501 0.7976 1.6956 0.7581 1.6741 0.7913 0.7957 1.7010 0.7996 0.7598 1.6466 0.8005 0.8007 0.7746 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.7700 0.6629 0.1817 0.1370 0.5223 0.2435 0.7583 0.7596 0.7500 0.7499 0.1277 0.1040 0.5510 0.5384 0.2188 0.2443 0.6173 0.6833 0.1688 0.7671 0.1128 0.7594 0.1644 0.6594 0.6283 0.6266 0.7576 0.1394 0.6951 0.6597 0 1 0 2 0 13 2 21 3 8 3 12 4 12 5 16 6 7 6 10 6 19 6 25 8 9 8 11 9 18 11 24 12 13 14 15 14 22 14 27 15 18 16 17 16 20 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010598686 -686.974838059166 -1.04284 0.02749 -1.01535 -1.35497 0.29753 -1.05744 1.11629 0.62399 1.74028 2.27545 5.78374 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:1.7351,-.1473,-3.2891;1.9376,-.9594,-3.769;.7753,-.2065,-3.0933;1.7288,.4794,-.0143;3.5327,.0202,-.7756;.7502,-.564,4.5707;-2.6172,1.3191,1.1221;-2.8283,1.9454,1.823;1.0753,1.0623,.5407;.489,.4318,1.1039;-3.4652,.9427,.8628;.4022,1.5151,-.0976;2.6537,-.3774,-.7935;2.3589,-.3167,-1.7409;-.4651,-2.1315,-.4796;-.5359,-1.6326,.3556;-.1828,-.7353,4.4036;-.3003,-1.658,4.6547;-.5646,-.4334,1.7612;-1.3689,.1156,1.651;-.4324,-.5621,2.7338;-.847,-.2758,-2.4045;-.7711,-.9796,-1.7149;-1.5982,-.5194,-2.9559;-.7682,2.0162,-.9281;-1.4995,1.9253,-.2893;-.8861,1.2535,-1.5374;.4806,-2.29,-.5757; 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 608.1080382177 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 2.464e-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 0.009 sec Total time needed 0.014 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:1.7351,-.1473,-3.2891;1.9376,-.9594,-3.769;.7753,-.2065,-3.0933;1.7288,.4794,-.0143;3.5327,.0202,-.7756;.7502,-.564,4.5707;-2.6172,1.3191,1.1221;-2.8283,1.9454,1.823;1.0753,1.0623,.5407;.489,.4318,1.1039;-3.4652,.9427,.8628;.4022,1.5151,-.0976;2.6537,-.3774,-.7935;2.3589,-.3167,-1.7409;-.4651,-2.1315,-.4796;-.5359,-1.6326,.3556;-.1828,-.7353,4.4036;-.3003,-1.658,4.6547;-.5646,-.4334,1.7612;-1.3689,.1156,1.651;-.4324,-.5621,2.7338;-.847,-.2758,-2.4045;-.7711,-.9796,-1.7149;-1.5982,-.5194,-2.9559;-.7682,2.0162,-.9281;-1.4995,1.9253,-.2893;-.8861,1.2535,-1.5374;.4806,-2.29,-.5757; 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 2008 GEPOL Volume 1053.8022 GEPOL Surface-area 852.9296 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -687.04210242 608.10803822 -1295.15014063 -2144.73619913 849.58605849 -0.14158335 -1369.64494589 682.60284348 2.00650343 44.999906204605 44.999906204605 89.999812409210 -45.132024286980 -4.025991500125 -49.158015787104 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 -531.4271 -530.8995 -530.6646 -530.5759 -530.5383 -530.5136 -530.3666 -530.3355 -530.2693 -31.9176 -30.8727 -30.7138 -30.6609 -30.5452 -30.3635 -30.0879 -30.0154 -29.8929 -17.2656 -16.9122 -16.4711 -16.4520 -16.4329 -16.2581 -16.2282 -16.1297 -15.9667 -15.9525 -13.8444 -13.4204 -13.2176 -12.8685 -12.6641 -12.3304 -12.2230 -12.0324 -11.6746 -10.6902 -10.6615 -10.4761 -10.3912 -10.3341 -10.2902 -10.2089 -10.1540 2.6829 3.4965 3.8239 4.4828 4.7843 5.2457 5.7139 6.1084 6.1712 6.4152 7.4416 7.8997 8.3522 8.9218 9.1577 9.2430 9.5139 9.8582 10.3810 20.6478 21.3571 21.8989 22.2968 23.0605 23.1540 23.3444 23.8594 24.1064 24.4282 24.8047 25.1981 25.3212 25.5049 26.0443 26.2991 26.3720 26.8200 26.9733 27.3075 27.6601 28.1226 28.6540 28.9789 29.1372 29.6868 30.2049 30.8953 31.1643 31.3059 31.4094 31.5063 31.8531 32.1130 32.5807 32.9149 33.4170 33.9409 34.7117 34.8876 35.4828 36.6218 36.9074 37.5717 38.3626 39.2488 46.3629 46.4658 46.8181 47.4490 47.6337 47.8227 47.8872 47.9538 48.0642 48.1134 48.1318 48.2126 48.2325 48.2759 48.2910 48.3396 48.4995 48.5660 48.5979 48.6813 48.7514 48.8392 49.0761 49.3751 49.7533 50.2206 51.0147 51.7878 52.7675 53.1612 53.3146 53.5262 54.1426 54.5165 54.7643 65.0037 65.0640 67.4891 68.2103 69.1627 69.3395 69.7438 70.7292 72.2018 72.3717 72.8441 73.4805 73.8340 74.1671 74.9566 75.2863 75.6787 77.9411 78.5609 686.5833 688.0454 689.3554 690.5302 692.9074 695.3259 695.5976 695.9135 698.4171 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 -0.907891 0.464225 0.468696 0.507308 0.475157 0.475326 -0.849047 0.483310 -0.905843 0.504866 0.483400 0.497180 -0.906757 0.475170 -0.902071 0.469307 -0.865157 0.475637 -0.929265 0.476982 0.482570 -0.893996 0.473694 0.474805 -0.925150 0.465475 0.470436 0.461633 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 8.9079 0.5358 0.5313 0.4927 0.5248 0.5247 8.8490 0.5167 8.9058 0.4951 0.5166 0.5028 8.9068 0.5248 8.9021 0.5307 8.8652 0.5244 8.9293 0.5230 0.5174 8.8940 0.5263 0.5252 8.9251 0.5345 0.5296 0.5384 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 -0.9079 0.4642 0.4687 0.5073 0.4752 0.4753 -0.8490 0.4833 -0.9058 0.5049 0.4834 0.4972 -0.9068 0.4752 -0.9021 0.4693 -0.8652 0.4756 -0.9293 0.4770 0.4826 -0.8940 0.4737 0.4748 -0.9251 0.4655 0.4704 0.4616 1.6440 0.7693 0.8016 0.7695 0.7594 0.7583 1.7491 0.7506 1.6772 0.7711 0.7506 0.7814 1.6626 0.8013 1.6496 0.7982 1.6953 0.7582 1.6762 0.7908 0.7949 1.7015 0.8002 0.7601 1.6465 0.8011 0.8013 0.7747 1.6440 0.7693 0.8016 0.7695 0.7594 0.7583 1.7491 0.7506 1.6772 0.7711 0.7506 0.7814 1.6626 0.8013 1.6496 0.7982 1.6953 0.7582 1.6762 0.7908 0.7949 1.7015 0.8002 0.7601 1.6465 0.8011 0.8013 0.7747 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.7701 0.6653 0.1788 0.1357 0.5265 0.2409 0.7587 0.7595 0.7503 0.7503 0.1256 0.1047 0.5464 0.5403 0.2219 0.2425 0.6209 0.6859 0.1660 0.7672 0.1110 0.7594 0.1642 0.6612 0.6276 0.6300 0.7580 0.1379 0.6951 0.6621 0 1 0 2 0 13 2 21 3 8 3 12 4 12 5 16 6 7 6 10 6 19 6 25 8 9 8 11 9 18 11 24 12 13 14 15 14 22 14 27 15 18 16 17 16 20 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010542484 -686.974854749534 -1.05144 0.02192 -1.02952 -1.39485 0.30372 -1.09112 1.10299 0.64379 1.74678 2.30254 5.85260 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:1.7304,-.1413,-3.292;1.9355,-.9509,-3.7726;.7719,-.2046,-3.0931;1.7301,.4727,-.0147;3.5313,.0202,-.7793;.7441,-.5553,4.5681;-2.6157,1.3175,1.1235;-2.825,1.9451,1.8236;1.0796,1.0558,.5444;.4918,.4272,1.1068;-3.4639,.9415,.8644;.4064,1.5108,-.0927;2.6519,-.3747,-.8026;2.3579,-.3067,-1.7494;-.4633,-2.1322,-.4787;-.534,-1.6333,.3565;-.1893,-.7255,4.403;-.3078,-1.6486,4.6512;-.5686,-.4372,1.7603;-1.3726,.1121,1.6489;-.4374,-.5639,2.7328;-.8458,-.2775,-2.4007;-.7692,-.9825,-1.7117;-1.5971,-.5198,-2.9522;-.7613,2.0109,-.9241;-1.4929,1.9217,-.2856;-.8802,1.2483,-1.5336;.4817,-2.2921,-.576; 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 608.4811211617 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 2.456e-02 Time for diagonalization 0.007 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.054 sec Total time needed 0.069 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:1.7304,-.1413,-3.292;1.9355,-.9509,-3.7726;.7719,-.2046,-3.0931;1.7301,.4727,-.0147;3.5313,.0202,-.7793;.7441,-.5553,4.5681;-2.6157,1.3175,1.1235;-2.825,1.9451,1.8236;1.0796,1.0558,.5444;.4918,.4272,1.1068;-3.4639,.9415,.8644;.4064,1.5108,-.0927;2.6519,-.3747,-.8026;2.3579,-.3067,-1.7494;-.4633,-2.1322,-.4787;-.534,-1.6333,.3565;-.1893,-.7255,4.403;-.3078,-1.6486,4.6512;-.5686,-.4372,1.7603;-1.3726,.1121,1.6489;-.4374,-.5639,2.7328;-.8458,-.2775,-2.4007;-.7692,-.9825,-1.7117;-1.5971,-.5198,-2.9522;-.7613,2.0109,-.9241;-1.4929,1.9217,-.2856;-.8802,1.2483,-1.5336;.4817,-2.2921,-.576; 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 2008 GEPOL Volume 1053.2035 GEPOL Surface-area 852.2337 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -687.04222718 608.48112116 -1295.52334834 -2145.46988943 849.94654109 -0.14152225 -1369.65369230 682.61146513 2.00649090 44.999908262192 44.999908262192 89.999816524384 -45.133412724109 -4.026300898210 -49.159713622319 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 -531.4279 -530.8956 -530.6653 -530.5617 -530.5323 -530.5096 -530.3646 -530.3304 -530.2615 -31.9180 -30.8743 -30.7161 -30.6654 -30.5495 -30.3640 -30.0896 -30.0142 -29.8938 -17.2668 -16.9048 -16.4737 -16.4591 -16.4401 -16.2676 -16.2356 -16.1335 -15.9763 -15.9609 -13.8479 -13.4210 -13.2190 -12.8676 -12.6621 -12.3280 -12.2181 -12.0321 -11.6715 -10.6880 -10.6604 -10.4754 -10.3886 -10.3330 -10.2904 -10.2078 -10.1543 2.6891 3.5021 3.8266 4.4911 4.7907 5.2541 5.7195 6.1099 6.1730 6.4246 7.4516 7.9125 8.3727 8.9392 9.1748 9.2565 9.5349 9.8625 10.3987 20.6396 21.3498 21.9008 22.2957 23.0611 23.1610 23.3415 23.8614 24.1062 24.4241 24.7973 25.1962 25.3232 25.5054 26.0476 26.2949 26.3709 26.8232 26.9620 27.3009 27.6576 28.1264 28.6464 28.9821 29.1364 29.6939 30.2104 30.9041 31.1851 31.3294 31.4247 31.5219 31.8565 32.1399 32.6016 32.9230 33.4406 33.9488 34.7059 34.8884 35.5018 36.6261 36.9326 37.5761 38.3626 39.2430 46.3752 46.4686 46.8171 47.4572 47.6287 47.8272 47.8962 47.9584 48.0618 48.1136 48.1322 48.2094 48.2303 48.2734 48.2933 48.3393 48.4974 48.5657 48.6010 48.6771 48.7539 48.8471 49.0774 49.3775 49.7507 50.2231 51.0260 51.7917 52.7674 53.1589 53.3106 53.5277 54.1309 54.5135 54.7717 65.0067 65.0672 67.5302 68.2524 69.2137 69.3887 69.7654 70.7616 72.2102 72.3833 72.8584 73.5259 73.8747 74.2114 75.0018 75.3721 75.7181 77.9678 78.5939 686.5929 688.0701 689.3750 690.5567 692.9327 695.3692 695.6254 695.9547 698.4225 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 -0.907896 0.464156 0.468922 0.507452 0.475056 0.475347 -0.848916 0.483310 -0.906157 0.504785 0.483448 0.497138 -0.906812 0.475375 -0.902122 0.469478 -0.865133 0.475660 -0.929644 0.476982 0.482494 -0.894065 0.473888 0.474801 -0.925252 0.465490 0.470590 0.461624 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 8.9079 0.5358 0.5311 0.4925 0.5249 0.5247 8.8489 0.5167 8.9062 0.4952 0.5166 0.5029 8.9068 0.5246 8.9021 0.5305 8.8651 0.5243 8.9296 0.5230 0.5175 8.8941 0.5261 0.5252 8.9253 0.5345 0.5294 0.5384 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 -0.9079 0.4642 0.4689 0.5075 0.4751 0.4753 -0.8489 0.4833 -0.9062 0.5048 0.4834 0.4971 -0.9068 0.4754 -0.9021 0.4695 -0.8651 0.4757 -0.9296 0.4770 0.4825 -0.8941 0.4739 0.4748 -0.9253 0.4655 0.4706 0.4616 1.6440 0.7693 0.8015 0.7692 0.7594 0.7583 1.7494 0.7506 1.6769 0.7713 0.7506 0.7813 1.6623 0.8011 1.6496 0.7981 1.6954 0.7581 1.6758 0.7909 0.7950 1.7015 0.8000 0.7601 1.6464 0.8010 0.8012 0.7747 1.6440 0.7693 0.8015 0.7692 0.7594 0.7583 1.7494 0.7506 1.6769 0.7713 0.7506 0.7813 1.6623 0.8011 1.6496 0.7981 1.6954 0.7581 1.6758 0.7909 0.7950 1.7015 0.8000 0.7601 1.6464 0.8010 0.8012 0.7747 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.7702 0.6647 0.1794 0.1361 0.5258 0.2413 0.7587 0.7595 0.7503 0.7502 0.1260 0.1046 0.5471 0.5400 0.2215 0.2428 0.6201 0.6853 0.1666 0.7672 0.1114 0.7594 0.1644 0.6609 0.6275 0.6292 0.7580 0.1383 0.6951 0.6616 0 1 0 2 0 13 2 21 3 8 3 12 4 12 5 16 6 7 6 10 6 19 6 25 8 9 8 11 9 18 11 24 12 13 14 15 14 22 14 27 15 18 16 17 16 20 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010555593 -686.974890396803 -1.04811 0.02249 -1.02562 -1.39169 0.30212 -1.08957 1.10255 0.64089 1.74344 2.29753 5.83986 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:1.7331,-.1552,-3.2891;1.9343,-.9677,-3.7631;.7734,-.2081,-3.094;1.7281,.476,-.0116;3.5276,.0282,-.7772;.7538,-.5652,4.5611;-2.6182,1.3188,1.1255;-2.8331,1.9525,1.8184;1.0795,1.06,.5484;.4909,.4335,1.1124;-3.463,.9373,.8632;.4056,1.5133,-.0892;2.6499,-.3683,-.8013;2.3569,-.3081,-1.7486;-.4667,-2.1242,-.4768;-.5335,-1.6227,.357;-.1808,-.7313,4.3997;-.3011,-1.6576,4.6345;-.5711,-.431,1.7622;-1.3781,.1148,1.6562;-.4372,-.5642,2.733;-.8441,-.2759,-2.4031;-.7698,-.9802,-1.7125;-1.592,-.5193,-2.9581;-.7613,2.0077,-.924;-1.4922,1.9171,-.2853;-.8787,1.2461,-1.535;.4766,-2.2885,-.5783; 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 608.7126686688 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 2.450e-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 0.024 sec Total time needed 0.031 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:1.7331,-.1552,-3.2891;1.9343,-.9677,-3.7631;.7734,-.2081,-3.094;1.7281,.476,-.0116;3.5276,.0282,-.7772;.7538,-.5652,4.5611;-2.6182,1.3188,1.1255;-2.8331,1.9525,1.8184;1.0795,1.06,.5484;.4909,.4335,1.1124;-3.463,.9373,.8632;.4056,1.5133,-.0892;2.6499,-.3683,-.8013;2.3569,-.3081,-1.7486;-.4667,-2.1242,-.4768;-.5335,-1.6227,.357;-.1808,-.7313,4.3997;-.3011,-1.6576,4.6345;-.5711,-.431,1.7622;-1.3781,.1148,1.6562;-.4372,-.5642,2.733;-.8441,-.2759,-2.4031;-.7698,-.9802,-1.7125;-1.592,-.5193,-2.9581;-.7613,2.0077,-.924;-1.4922,1.9171,-.2853;-.8787,1.2461,-1.535;.4766,-2.2885,-.5783; 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 2007 GEPOL Volume 1052.8813 GEPOL Surface-area 851.8446 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -687.04230373 608.71266867 -1295.75497240 -2145.92792727 850.17295487 -0.14139948 -1369.66789446 682.62559073 2.00647018 44.999908635859 44.999908635859 89.999817271719 -45.135360607134 -4.026598963339 -49.161959570474 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 -531.4222 -530.8943 -530.6656 -530.5531 -530.5285 -530.5100 -530.3617 -530.3301 -530.2608 -31.9173 -30.8741 -30.7192 -30.6713 -30.5538 -30.3654 -30.0944 -30.0134 -29.8976 -17.2690 -16.8986 -16.4828 -16.4666 -16.4470 -16.2806 -16.2467 -16.1383 -15.9919 -15.9746 -13.8504 -13.4194 -13.2170 -12.8666 -12.6598 -12.3267 -12.2114 -12.0296 -11.6688 -10.6850 -10.6598 -10.4745 -10.3874 -10.3308 -10.2917 -10.2091 -10.1566 2.6943 3.5061 3.8283 4.4986 4.8057 5.2587 5.7261 6.1109 6.1751 6.4309 7.4638 7.9219 8.3805 8.9611 9.1881 9.2720 9.5482 9.8688 10.4197 20.6350 21.3459 21.9033 22.3058 23.0653 23.1708 23.3415 23.8672 24.1127 24.4122 24.7875 25.1911 25.3155 25.4795 26.0500 26.2824 26.3689 26.8285 26.9543 27.2855 27.6500 28.1307 28.6580 28.9797 29.1309 29.6887 30.2008 30.9171 31.2063 31.3493 31.4386 31.5368 31.8599 32.1440 32.6016 32.9330 33.4523 33.9720 34.6990 34.8976 35.5108 36.6387 36.9349 37.5783 38.3583 39.2398 46.3891 46.4760 46.8162 47.4637 47.6245 47.8302 47.9021 47.9642 48.0591 48.1156 48.1321 48.2038 48.2315 48.2688 48.2957 48.3333 48.4956 48.5653 48.6021 48.6714 48.7478 48.8557 49.0848 49.3883 49.7486 50.2217 51.0280 51.7965 52.7715 53.1532 53.3117 53.5303 54.1360 54.5067 54.7564 65.0089 65.0673 67.5707 68.2895 69.2375 69.4319 69.7900 70.7629 72.2138 72.3968 72.8727 73.5555 73.9096 74.2622 75.0360 75.4796 75.7625 77.9892 78.6360 686.6031 688.0850 689.3842 690.5660 692.9495 695.3920 695.6388 695.9864 698.4267 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 -0.908000 0.464303 0.469126 0.507530 0.475011 0.475426 -0.848967 0.483404 -0.906218 0.504839 0.483453 0.497082 -0.907472 0.475702 -0.902358 0.469618 -0.865092 0.475717 -0.929790 0.477136 0.482492 -0.894227 0.474079 0.474827 -0.925522 0.465398 0.470746 0.461757 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 8.9080 0.5357 0.5309 0.4925 0.5250 0.5246 8.8490 0.5166 8.9062 0.4952 0.5165 0.5029 8.9075 0.5243 8.9024 0.5304 8.8651 0.5243 8.9298 0.5229 0.5175 8.8942 0.5259 0.5252 8.9255 0.5346 0.5293 0.5382 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 -0.9080 0.4643 0.4691 0.5075 0.4750 0.4754 -0.8490 0.4834 -0.9062 0.5048 0.4835 0.4971 -0.9075 0.4757 -0.9024 0.4696 -0.8651 0.4757 -0.9298 0.4771 0.4825 -0.8942 0.4741 0.4748 -0.9255 0.4654 0.4707 0.4618 1.6441 0.7692 0.8013 0.7691 0.7595 0.7583 1.7493 0.7506 1.6769 0.7713 0.7506 0.7813 1.6612 0.8009 1.6494 0.7981 1.6956 0.7580 1.6755 0.7907 0.7950 1.7016 0.7998 0.7600 1.6460 0.8012 0.8012 0.7746 1.6441 0.7692 0.8013 0.7691 0.7595 0.7583 1.7493 0.7506 1.6769 0.7713 0.7506 0.7813 1.6612 0.8009 1.6494 0.7981 1.6956 0.7580 1.6755 0.7907 0.7950 1.7016 0.7998 0.7600 1.6460 0.8012 0.8012 0.7746 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.7700 0.6643 0.1799 0.1363 0.5257 0.2411 0.7587 0.7594 0.7502 0.7502 0.1261 0.1046 0.5472 0.5400 0.2213 0.2428 0.6192 0.6847 0.1670 0.7671 0.1118 0.7593 0.1648 0.6607 0.6271 0.6285 0.7579 0.1387 0.6951 0.6610 0 1 0 2 0 13 2 21 3 8 3 12 4 12 5 16 6 7 6 10 6 19 6 25 8 9 8 11 9 18 11 24 12 13 14 15 14 22 14 27 15 18 16 17 16 20 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010561692 -686.974927132190 -1.05425 0.02091 -1.03334 -1.40423 0.30101 -1.10322 1.08073 0.63981 1.72055 2.29024 5.82132 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:1.7335,-.1649,-3.2882;1.9387,-.9805,-3.755;.7752,-.222,-3.0911;1.7308,.4838,-.0091;3.5264,.0316,-.7758;.7607,-.5729,4.5547;-2.6216,1.3214,1.1249;-2.8388,1.9547,1.817;1.0777,1.0629,.5517;.4892,.4322,1.1108;-3.4646,.9369,.862;.4042,1.5134,-.0886;2.648,-.3629,-.8001;2.3555,-.3043,-1.7477;-.4689,-2.1175,-.4767;-.5375,-1.6158,.3568;-.1739,-.7403,4.3947;-.2931,-1.6665,4.6288;-.5744,-.4281,1.7624;-1.378,.1225,1.6582;-.4375,-.5623,2.7325;-.843,-.2738,-2.4046;-.7698,-.9771,-1.7126;-1.5899,-.5177,-2.9606;-.7623,2.0066,-.9231;-1.4946,1.9163,-.286;-.8779,1.2445,-1.5341;.4742,-2.2824,-.5768; 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 608.8958467473 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 2.448e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.051 sec Total time needed 0.073 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:1.7335,-.1649,-3.2882;1.9387,-.9805,-3.755;.7752,-.222,-3.0911;1.7308,.4838,-.0091;3.5264,.0316,-.7758;.7607,-.5729,4.5547;-2.6216,1.3214,1.1249;-2.8388,1.9547,1.817;1.0777,1.0629,.5517;.4892,.4322,1.1108;-3.4646,.9369,.862;.4042,1.5134,-.0886;2.648,-.3629,-.8001;2.3555,-.3043,-1.7477;-.4689,-2.1175,-.4767;-.5375,-1.6158,.3568;-.1739,-.7403,4.3947;-.2931,-1.6665,4.6288;-.5744,-.4281,1.7624;-1.378,.1225,1.6582;-.4375,-.5623,2.7325;-.843,-.2738,-2.4046;-.7698,-.9771,-1.7126;-1.5899,-.5177,-2.9606;-.7623,2.0066,-.9231;-1.4946,1.9163,-.286;-.8779,1.2445,-1.5341;.4742,-2.2824,-.5768; 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 2009 GEPOL Volume 1052.3572 GEPOL Surface-area 851.2028 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -687.04237884 608.89584675 -1295.93822558 -2146.28534713 850.34712154 -0.14147062 -1369.67255587 682.63017704 2.00646353 44.999904408248 44.999904408248 89.999808816496 -45.136187518809 -4.026800199891 -49.162987718701 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 -531.4175 -530.8947 -530.6664 -530.5486 -530.5251 -530.5094 -530.3593 -530.3290 -530.2566 -31.9154 -30.8773 -30.7230 -30.6752 -30.5544 -30.3665 -30.0957 -30.0119 -29.8977 -17.2654 -16.8930 -16.4891 -16.4721 -16.4527 -16.2833 -16.2527 -16.1397 -15.9950 -15.9799 -13.8531 -13.4190 -13.2204 -12.8655 -12.6591 -12.3253 -12.2055 -12.0308 -11.6667 -10.6841 -10.6612 -10.4767 -10.3859 -10.3299 -10.2908 -10.2090 -10.1571 2.6977 3.5089 3.8303 4.5026 4.8123 5.2589 5.7311 6.1135 6.1769 6.4382 7.4693 7.9334 8.3913 8.9735 9.2038 9.2830 9.5684 9.8781 10.4274 20.6300 21.3520 21.9042 22.3054 23.0668 23.1738 23.3426 23.8673 24.1114 24.4117 24.7811 25.1793 25.3300 25.4764 26.0508 26.2848 26.3688 26.8296 26.9535 27.2848 27.6508 28.1247 28.6532 28.9872 29.1466 29.7002 30.2150 30.9314 31.2127 31.3658 31.4522 31.5429 31.8777 32.1487 32.6042 32.9334 33.4639 33.9611 34.7094 34.9084 35.5086 36.6503 36.9440 37.5794 38.3694 39.2570 46.3937 46.4743 46.8169 47.4665 47.6297 47.8375 47.9055 47.9659 48.0559 48.1167 48.1300 48.2013 48.2320 48.2672 48.2961 48.3327 48.4938 48.5667 48.6038 48.6681 48.7453 48.8503 49.0869 49.3951 49.7407 50.2283 51.0446 51.7991 52.7655 53.1552 53.3158 53.5301 54.1267 54.4977 54.7712 65.0169 65.0760 67.5941 68.3163 69.2788 69.4657 69.8067 70.7960 72.2241 72.4076 72.8875 73.6017 73.9531 74.2996 75.0543 75.5034 75.8126 78.0158 78.6549 686.6089 688.0963 689.3964 690.5955 692.9733 695.4311 695.6631 696.0066 698.4450 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 -0.907995 0.464350 0.469154 0.507470 0.474985 0.475529 -0.849031 0.483457 -0.906364 0.504801 0.483498 0.496977 -0.907611 0.475753 -0.902487 0.469808 -0.865104 0.475792 -0.930079 0.477149 0.482726 -0.894332 0.474326 0.474883 -0.925687 0.465417 0.470800 0.461816 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 8.9080 0.5356 0.5308 0.4925 0.5250 0.5245 8.8490 0.5165 8.9064 0.4952 0.5165 0.5030 8.9076 0.5242 8.9025 0.5302 8.8651 0.5242 8.9301 0.5229 0.5173 8.8943 0.5257 0.5251 8.9257 0.5346 0.5292 0.5382 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 -0.9080 0.4644 0.4692 0.5075 0.4750 0.4755 -0.8490 0.4835 -0.9064 0.5048 0.4835 0.4970 -0.9076 0.4758 -0.9025 0.4698 -0.8651 0.4758 -0.9301 0.4771 0.4827 -0.8943 0.4743 0.4749 -0.9257 0.4654 0.4708 0.4618 1.6441 0.7692 0.8014 0.7691 0.7595 0.7582 1.7492 0.7506 1.6768 0.7713 0.7506 0.7813 1.6610 0.8009 1.6494 0.7980 1.6956 0.7580 1.6751 0.7908 0.7948 1.7017 0.7995 0.7600 1.6457 0.8011 0.8012 0.7746 1.6441 0.7692 0.8014 0.7691 0.7595 0.7582 1.7492 0.7506 1.6768 0.7713 0.7506 0.7813 1.6610 0.8009 1.6494 0.7980 1.6956 0.7580 1.6751 0.7908 0.7948 1.7017 0.7995 0.7600 1.6457 0.8011 0.8012 0.7746 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.7699 0.6639 0.1804 0.1368 0.5256 0.2414 0.7587 0.7593 0.7502 0.7501 0.1262 0.1046 0.5472 0.5399 0.2211 0.2430 0.6187 0.6842 0.1675 0.7670 0.1122 0.7592 0.1651 0.6606 0.6267 0.6277 0.7579 0.1392 0.6951 0.6605 0 1 0 2 0 13 2 21 3 8 3 12 4 12 5 16 6 7 6 10 6 19 6 25 8 9 8 11 9 18 11 24 12 13 14 15 14 22 14 27 15 18 16 17 16 20 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010567907 -686.974945825585 -1.04112 0.02046 -1.02066 -1.41132 0.29900 -1.11233 1.08200 0.64087 1.72287 2.29070 5.82249 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:1.7335,-.1649,-3.2882;1.9387,-.9805,-3.755;.7752,-.222,-3.0911;1.7308,.4838,-.0091;3.5264,.0316,-.7758;.7607,-.5729,4.5547;-2.6216,1.3214,1.1249;-2.8388,1.9547,1.817;1.0777,1.0629,.5517;.4892,.4322,1.1108;-3.4646,.9369,.862;.4042,1.5134,-.0886;2.648,-.3629,-.8001;2.3555,-.3043,-1.7477;-.4689,-2.1175,-.4767;-.5375,-1.6158,.3568;-.1739,-.7403,4.3947;-.2931,-1.6665,4.6288;-.5744,-.4281,1.7624;-1.378,.1225,1.6582;-.4375,-.5623,2.7325;-.843,-.2738,-2.4046;-.7698,-.9771,-1.7126;-1.5899,-.5177,-2.9606;-.7623,2.0066,-.9231;-1.4946,1.9163,-.286;-.8779,1.2445,-1.5341;.4742,-2.2824,-.5768; 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 608.8958467473 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 2.448e-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 0.015 sec Total time needed 0.020 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:1.7335,-.1649,-3.2882;1.9387,-.9805,-3.755;.7752,-.222,-3.0911;1.7308,.4838,-.0091;3.5264,.0316,-.7758;.7607,-.5729,4.5547;-2.6216,1.3214,1.1249;-2.8388,1.9547,1.817;1.0777,1.0629,.5517;.4892,.4322,1.1108;-3.4646,.9369,.862;.4042,1.5134,-.0886;2.648,-.3629,-.8001;2.3555,-.3043,-1.7477;-.4689,-2.1175,-.4767;-.5375,-1.6158,.3568;-.1739,-.7403,4.3947;-.2931,-1.6665,4.6288;-.5744,-.4281,1.7624;-1.378,.1225,1.6582;-.4375,-.5623,2.7325;-.843,-.2738,-2.4046;-.7698,-.9771,-1.7126;-1.5899,-.5177,-2.9606;-.7623,2.0066,-.9231;-1.4946,1.9163,-.286;-.8779,1.2445,-1.5341;.4742,-2.2824,-.5768; 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 2009 GEPOL Volume 1052.3572 GEPOL Surface-area 851.2028 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -687.04236846 608.89584675 -1295.93821521 -2146.28495428 850.34673907 -0.14147116 -1369.67187870 682.62951024 2.00646450 44.999904407549 44.999904407549 89.999808815099 -45.136169756725 -4.026800117425 -49.162969874150 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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46.8170 47.4666 47.6303 47.8378 47.9057 47.9662 48.0567 48.1171 48.1304 48.2014 48.2322 48.2679 48.2962 48.3328 48.4940 48.5670 48.6039 48.6686 48.7456 48.8510 49.0872 49.3954 49.7407 50.2284 51.0449 51.7995 52.7656 53.1556 53.3161 53.5303 54.1269 54.4979 54.7718 65.0176 65.0767 67.5944 68.3165 69.2789 69.4657 69.8066 70.7965 72.2248 72.4083 72.8877 73.6020 73.9534 74.2997 75.0542 75.5037 75.8130 78.0159 78.6552 686.6104 688.0967 689.3985 690.5956 692.9738 695.4312 695.6632 696.0068 698.4439 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 -0.907999 0.464352 0.469164 0.507478 0.474988 0.475514 -0.848998 0.483444 -0.906419 0.504809 0.483492 0.496981 -0.907650 0.475783 -0.902487 0.469816 -0.865072 0.475787 -0.930083 0.477139 0.482748 -0.894359 0.474337 0.474898 -0.925704 0.465416 0.470808 0.461817 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 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