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 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 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 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.0733,-.7188,1.1072;1.982,-.4381,.1579;2.8066,-1.3412,1.1322;-3.3522,.8,-.7358;-2.1606,-.9506,-1.0244;-.3652,-2.0507,-1.8462;1.717,.0954,-1.3945;1.2855,-.6825,-1.8091;-.6209,1.6057,1.72;-.7298,.6317,1.7753;.9954,.7434,-1.2768;.3021,1.7458,2.0137;-1.7043,-1.7825,-.7423;-2.3788,-2.4692,-.7591;-2.7847,.5593,-1.4749;-1.9701,1.0924,-1.34;.4293,-2.1093,-2.4183;.9305,-2.8466,-2.0571;-.4383,1.8137,-.9176;-.4974,1.7924,.0759;-.3464,2.742,-1.1553;2.0904,1.6959,2.4032;2.2018,.8188,1.9805;2.4654,2.3143,1.7689;-.6274,-1.1677,1.7583;.3284,-1.1597,1.569;-1.0393,-1.4125,.9076; 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 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 605.8819812711 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 3.066e-02 Time for diagonalization 0.009 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 0.019 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.0733,-.7188,1.1072;1.982,-.4381,.1579;2.8066,-1.3412,1.1322;-3.3522,.8,-.7358;-2.1606,-.9506,-1.0244;-.3652,-2.0507,-1.8462;1.717,.0954,-1.3945;1.2855,-.6825,-1.8091;-.6209,1.6057,1.72;-.7298,.6317,1.7753;.9954,.7434,-1.2768;.3021,1.7458,2.0137;-1.7043,-1.7825,-.7423;-2.3788,-2.4692,-.7591;-2.7847,.5593,-1.4749;-1.9701,1.0924,-1.34;.4293,-2.1093,-2.4183;.9305,-2.8466,-2.0571;-.4383,1.8137,-.9176;-.4974,1.7924,.0759;-.3464,2.742,-1.1553;2.0904,1.6959,2.4032;2.2018,.8188,1.9805;2.4654,2.3143,1.7689;-.6274,-1.1677,1.7583;.3284,-1.1597,1.569;-1.0393,-1.4125,.9076; 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 1950 GEPOL Volume 1042.0920 GEPOL Surface-area 830.5679 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -686.59338149 605.88198127 -1292.47536276 -2153.99390501 861.51854224 -0.07613016 -1368.88025804 682.28687655 2.00631187 44.999976327878 44.999976327878 89.999952655756 -45.102550898311 -4.024296981421 -49.126847879733 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.3653 -530.3154 -530.2106 -530.1543 -530.0329 -530.0095 -529.8228 -529.7850 -529.7333 -30.5896 -30.3655 -30.2848 -30.0694 -29.9797 -29.8608 -29.6637 -29.4499 -29.3735 -16.2423 -16.1311 -16.0921 -15.8723 -15.8447 -15.7938 -15.6783 -15.6576 -15.5367 -13.2154 -13.1356 -12.9566 -12.4448 -12.3593 -12.1381 -11.8567 -11.8389 -11.3786 -10.2155 -10.1279 -10.0712 -10.0405 -9.9313 -9.9225 -9.8106 -9.7588 -9.6733 2.8099 3.9791 4.2677 4.8206 5.1005 5.3330 5.9954 6.6706 7.2793 7.9732 8.4081 8.5176 9.1569 9.4016 9.5539 9.7186 9.7601 10.2155 22.1715 22.3824 22.5664 23.2652 23.3501 23.6672 24.1441 24.5154 24.9436 25.3279 25.4896 25.7171 25.8982 26.1627 26.4330 26.6828 27.3431 27.4531 27.8255 27.9743 28.1214 28.5009 28.9029 29.0762 30.4427 30.6838 30.9306 31.2839 31.5654 31.6626 32.0905 32.4261 32.6620 32.8293 33.1379 33.3693 33.5415 34.0319 34.3463 35.7063 36.5295 36.6947 38.8516 39.4316 40.9723 47.3655 47.5689 47.9061 48.1556 48.1801 48.2301 48.2993 48.3640 48.4150 48.5211 48.5525 48.5836 48.6726 48.7444 48.7754 48.8562 48.8923 48.9652 48.9928 49.0549 49.2526 49.3493 49.4041 49.5733 50.2808 50.8582 51.0562 51.7201 52.6301 53.3297 53.8030 53.9719 54.1607 55.0082 55.1842 56.0002 68.0938 68.4999 68.7639 69.2049 69.5958 69.8126 69.9606 71.0222 71.0824 73.8557 74.1844 74.5219 74.7103 75.1560 75.3695 75.5943 75.8654 75.9626 688.2559 688.5267 689.1275 693.3280 693.9719 695.4780 695.6162 696.3505 696.8047 0.0000000 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 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 -0.903703 0.467333 0.466718 0.460825 0.472077 0.462974 -0.950272 0.451783 -0.944971 0.446872 0.454279 0.447173 -0.895557 0.470256 -0.909854 0.466377 -0.914181 0.457969 -0.900258 0.469777 0.468921 -0.913989 0.459697 0.456309 -0.947464 0.449129 0.451781 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 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 8.9037 0.5327 0.5333 0.5392 0.5279 0.5370 8.9503 0.5482 8.9450 0.5531 0.5457 0.5528 8.8956 0.5297 8.9099 0.5336 8.9142 0.5420 8.9003 0.5302 0.5311 8.9140 0.5403 0.5437 8.9475 0.5509 0.5482 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 -0.9037 0.4673 0.4667 0.4608 0.4721 0.4630 -0.9503 0.4518 -0.9450 0.4469 0.4543 0.4472 -0.8956 0.4703 -0.9099 0.4664 -0.9142 0.4580 -0.9003 0.4698 0.4689 -0.9140 0.4597 0.4563 -0.9475 0.4491 0.4518 1.6788 0.8094 0.7672 0.7722 0.8020 0.8092 1.5939 0.8235 1.5994 0.8287 0.8164 0.8267 1.6959 0.7635 1.6394 0.8061 1.6266 0.7744 1.6897 0.8066 0.7649 1.6235 0.8129 0.7763 1.5899 0.8200 0.8200 1.6788 0.8094 0.7672 0.7722 0.8020 0.8092 1.5939 0.8235 1.5994 0.8287 0.8164 0.8267 1.6959 0.7635 1.6394 0.8061 1.6266 0.7744 1.6897 0.8066 0.7649 1.6235 0.8129 0.7763 1.5899 0.8200 0.8200 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6154 0.7649 0.1380 0.1198 0.1888 0.7726 0.6247 0.1755 0.1400 0.6677 0.6698 0.6878 0.1545 0.6743 0.6837 0.1914 0.1564 0.1287 0.1445 0.7619 0.1288 0.6604 0.1461 0.7759 0.6097 0.7632 0.6729 0.7776 0.6989 0.6913 0 1 0 2 0 22 0 25 1 6 3 14 4 12 4 14 5 12 5 16 6 7 6 10 7 16 8 9 8 11 8 19 9 24 10 18 11 21 12 13 12 26 14 15 15 18 16 17 18 19 18 20 21 22 21 23 24 25 24 26 -0.010484270 -686.524019552779 0.15740 -0.15511 0.00229 -0.54389 -0.07046 -0.61435 -0.58670 -0.26288 -0.84958 1.04844 2.66491 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 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 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 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.0737,-.7197,1.1068;1.9811,-.4388,.1577;2.8075,-1.3417,1.1307;-3.3592,.7994,-.7435;-2.1569,-.9523,-1.0325;-.366,-2.0517,-1.8465;1.716,.0952,-1.3945;1.2817,-.6806,-1.8102;-.6203,1.606,1.721;-.7306,.632,1.7735;.9966,.7454,-1.275;.3034,1.7439,2.0133;-1.7039,-1.7825,-.7399;-2.3786,-2.4689,-.7583;-2.7822,.5585,-1.4754;-1.9714,1.0954,-1.3323;.4293,-2.1112,-2.4175;.9328,-2.8448,-2.0516;-.4385,1.814,-.9164;-.4966,1.7932,.0773;-.347,2.7422,-1.1548;2.0921,1.6951,2.4027;2.2025,.8182,1.9793;2.4652,2.3138,1.7675;-.6266,-1.1673,1.7595;.3288,-1.1604,1.5679;-1.0408,-1.4108,.9097; 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 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 605.9012353317 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 3.064e-02 Time for diagonalization 0.009 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 0.019 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.0737,-.7197,1.1068;1.9811,-.4388,.1577;2.8075,-1.3417,1.1307;-3.3592,.7994,-.7435;-2.1569,-.9523,-1.0325;-.366,-2.0517,-1.8465;1.716,.0952,-1.3945;1.2817,-.6806,-1.8102;-.6203,1.606,1.721;-.7306,.632,1.7735;.9966,.7454,-1.275;.3034,1.7439,2.0133;-1.7039,-1.7825,-.7399;-2.3786,-2.4689,-.7583;-2.7822,.5585,-1.4754;-1.9714,1.0954,-1.3323;.4293,-2.1112,-2.4175;.9328,-2.8448,-2.0516;-.4385,1.814,-.9164;-.4966,1.7932,.0773;-.347,2.7422,-1.1548;2.0921,1.6951,2.4027;2.2025,.8182,1.9793;2.4652,2.3138,1.7675;-.6266,-1.1673,1.7595;.3288,-1.1604,1.5679;-1.0408,-1.4108,.9097; 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 1950 GEPOL Volume 1042.0642 GEPOL Surface-area 830.5328 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -686.59340592 605.90123533 -1292.49464125 -2154.03323228 861.53859103 -0.07618021 -1368.87863921 682.28523329 2.00631433 44.999975458603 44.999975458603 89.999950917205 -45.102306181645 -4.024298932782 -49.126605114428 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.3624 -530.3152 -530.2109 -530.1557 -530.0352 -530.0103 -529.8244 -529.7864 -529.7328 -30.5888 -30.3647 -30.2848 -30.0687 -29.9791 -29.8604 -29.6626 -29.4497 -29.3735 -16.2445 -16.1318 -16.0932 -15.8690 -15.8404 -15.7927 -15.6776 -15.6563 -15.5385 -13.2184 -13.1327 -12.9549 -12.4428 -12.3606 -12.1398 -11.8551 -11.8408 -11.3782 -10.2179 -10.1293 -10.0712 -10.0348 -9.9324 -9.9227 -9.8105 -9.7590 -9.6745 2.8098 3.9790 4.2667 4.8215 5.1009 5.3309 5.9955 6.6696 7.2802 7.9724 8.4060 8.5191 9.1596 9.4010 9.5517 9.7221 9.7609 10.2161 22.1789 22.3938 22.5644 23.2620 23.3476 23.6670 24.1408 24.5144 24.9468 25.3296 25.4905 25.7229 25.9042 26.1630 26.4358 26.6827 27.3433 27.4474 27.8204 27.9704 28.1193 28.4964 28.8917 29.0772 30.4434 30.6824 30.9327 31.2809 31.5637 31.6732 32.0947 32.4396 32.6616 32.8246 33.1425 33.3708 33.5330 34.0325 34.3506 35.7024 36.5181 36.6980 38.8598 39.4417 40.9541 47.3672 47.5733 47.9079 48.1560 48.1793 48.2270 48.3019 48.3658 48.4126 48.5227 48.5534 48.5839 48.6731 48.7450 48.7763 48.8574 48.8941 48.9681 48.9933 49.0499 49.2519 49.3482 49.4057 49.5755 50.2927 50.8594 51.0591 51.7171 52.6244 53.3251 53.7972 53.9726 54.1569 55.0050 55.1791 56.0020 68.0937 68.5068 68.7718 69.2121 69.5991 69.8149 69.9627 71.0207 71.0789 73.8770 74.1832 74.5433 74.7010 75.1365 75.3618 75.5871 75.8516 75.9531 688.2640 688.5246 689.1248 693.3284 693.9744 695.4893 695.6111 696.3513 696.8050 -0.0000000 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 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 -0.903707 0.467334 0.466732 0.460793 0.472190 0.462909 -0.950216 0.451713 -0.944938 0.446902 0.454311 0.447106 -0.895603 0.470194 -0.910070 0.466433 -0.914117 0.457993 -0.900208 0.469867 0.468942 -0.913989 0.459695 0.456304 -0.947493 0.449096 0.451827 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 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 8.9037 0.5327 0.5333 0.5392 0.5278 0.5371 8.9502 0.5483 8.9449 0.5531 0.5457 0.5529 8.8956 0.5298 8.9101 0.5336 8.9141 0.5420 8.9002 0.5301 0.5311 8.9140 0.5403 0.5437 8.9475 0.5509 0.5482 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 -0.9037 0.4673 0.4667 0.4608 0.4722 0.4629 -0.9502 0.4517 -0.9449 0.4469 0.4543 0.4471 -0.8956 0.4702 -0.9101 0.4664 -0.9141 0.4580 -0.9002 0.4699 0.4689 -0.9140 0.4597 0.4563 -0.9475 0.4491 0.4518 1.6788 0.8094 0.7672 0.7723 0.8018 0.8093 1.5939 0.8236 1.5994 0.8286 0.8164 0.8268 1.6960 0.7635 1.6389 0.8060 1.6266 0.7744 1.6898 0.8065 0.7649 1.6235 0.8129 0.7763 1.5899 0.8200 0.8199 1.6788 0.8094 0.7672 0.7723 0.8018 0.8093 1.5939 0.8236 1.5994 0.8286 0.8164 0.8268 1.6960 0.7635 1.6389 0.8060 1.6266 0.7744 1.6898 0.8065 0.7649 1.6235 0.8129 0.7763 1.5899 0.8200 0.8199 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.6154 0.7649 0.1381 0.1198 0.1888 0.7727 0.6246 0.1754 0.1400 0.6678 0.6699 0.6878 0.1545 0.6742 0.6837 0.1915 0.1564 0.1287 0.1446 0.7620 0.1289 0.6600 0.1464 0.7759 0.6095 0.7632 0.6729 0.7776 0.6989 0.6912 0 1 0 2 0 22 0 25 1 6 3 14 4 12 4 14 5 12 5 16 6 7 6 10 7 16 8 9 8 11 8 19 9 24 10 18 11 21 12 13 12 26 14 15 15 18 16 17 18 19 18 20 21 22 21 23 24 25 24 26 -0.010485192 -686.524036742730 0.14390 -0.15457 -0.01068 -0.53519 -0.06997 -0.60516 -0.59978 -0.26278 -0.86256 1.05373 2.67836 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 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 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 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.0737,-.7197,1.1068;1.9811,-.4388,.1577;2.8075,-1.3417,1.1307;-3.3592,.7994,-.7435;-2.1569,-.9523,-1.0325;-.366,-2.0517,-1.8465;1.716,.0952,-1.3945;1.2817,-.6806,-1.8102;-.6203,1.606,1.721;-.7306,.632,1.7735;.9966,.7454,-1.275;.3034,1.7439,2.0133;-1.7039,-1.7825,-.7399;-2.3786,-2.4689,-.7583;-2.7822,.5585,-1.4754;-1.9714,1.0954,-1.3323;.4293,-2.1112,-2.4175;.9328,-2.8448,-2.0516;-.4385,1.814,-.9164;-.4966,1.7932,.0773;-.347,2.7422,-1.1548;2.0921,1.6951,2.4027;2.2025,.8182,1.9793;2.4652,2.3138,1.7675;-.6266,-1.1673,1.7595;.3288,-1.1604,1.5679;-1.0408,-1.4108,.9097; 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 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 605.9012353317 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 3.064e-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 0.009 sec Total time needed 0.019 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.0737,-.7197,1.1068;1.9811,-.4388,.1577;2.8075,-1.3417,1.1307;-3.3592,.7994,-.7435;-2.1569,-.9523,-1.0325;-.366,-2.0517,-1.8465;1.716,.0952,-1.3945;1.2817,-.6806,-1.8102;-.6203,1.606,1.721;-.7306,.632,1.7735;.9966,.7454,-1.275;.3034,1.7439,2.0133;-1.7039,-1.7825,-.7399;-2.3786,-2.4689,-.7583;-2.7822,.5585,-1.4754;-1.9714,1.0954,-1.3323;.4293,-2.1112,-2.4175;.9328,-2.8448,-2.0516;-.4385,1.814,-.9164;-.4966,1.7932,.0773;-.347,2.7422,-1.1548;2.0921,1.6951,2.4027;2.2025,.8182,1.9793;2.4652,2.3138,1.7675;-.6266,-1.1673,1.7595;.3288,-1.1604,1.5679;-1.0408,-1.4108,.9097; 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 1950 GEPOL Volume 1042.0642 GEPOL Surface-area 830.5328 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -686.59341490 605.90123533 -1292.49465023 -2154.03377976 861.53912953 -0.07618024 -1368.87923829 682.28582339 2.00631347 44.999975458397 44.999975458397 89.999950916795 -45.102322558530 -4.024299557571 -49.126622116100 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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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48.3657 48.4123 48.5225 48.5531 48.5837 48.6729 48.7449 48.7761 48.8573 48.8940 48.9680 48.9932 49.0498 49.2518 49.3481 49.4057 49.5754 50.2927 50.8592 51.0589 51.7170 52.6242 53.3250 53.7970 53.9724 54.1566 55.0046 55.1789 56.0019 68.0936 68.5067 68.7719 69.2119 69.5989 69.8145 69.9625 71.0205 71.0787 73.8768 74.1831 74.5432 74.7009 75.1363 75.3616 75.5867 75.8514 75.9531 688.2633 688.5243 689.1243 693.3280 693.9742 695.4888 695.6101 696.3510 696.8045 -0.0000000 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 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 -0.903707 0.467336 0.466732 0.460801 0.472201 0.462919 -0.950218 0.451710 -0.944943 0.446909 0.454320 0.447105 -0.895627 0.470206 -0.910073 0.466412 -0.914124 0.457988 -0.900234 0.469879 0.468956 -0.913992 0.459697 0.456305 -0.947487 0.449095 0.451833 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 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 8.9037 0.5327 0.5333 0.5392 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