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:-1.982,-.3006,-1.1101;-2.572,-.3218,-.3092;-2.5548,-.4124,-1.8761;2.1401,1.3575,.236;.1263,-2.6775,-1.1322;-1.5874,-.5264,3.7782;-3.4672,-.2708,1.0871;-3.6086,.67,1.2387;1.2608,1.4505,.7644;1.0614,.5008,1.1598;-2.8406,-.5404,1.7874;.5328,1.6549,.0665;.2641,-1.7504,-.9122;-.6101,-1.306,-1.0253;3.3429,1.0926,-.6414;3.6051,1.926,-1.0487;-1.5626,-1.0329,2.9584;-1.7009,-1.9486,3.2262;.836,-.8672,1.5979;.6442,-1.3224,.7475;.0039,-.9132,2.1121;1.9845,-.2792,-2.4781;1.3925,-.8604,-1.9591;2.5184,-.881,-3.019;-.4734,1.9391,-1.0339;-1.0818,1.1642,-1.0764;.049,1.8754,-1.838;2.9199,.5679,-1.3709; 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 613.7891977706 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 2.486e-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 0.018 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:-1.982,-.3006,-1.1101;-2.572,-.3218,-.3092;-2.5548,-.4124,-1.8761;2.1401,1.3575,.236;.1263,-2.6775,-1.1322;-1.5874,-.5264,3.7782;-3.4672,-.2708,1.0871;-3.6086,.67,1.2387;1.2608,1.4505,.7644;1.0614,.5008,1.1598;-2.8406,-.5404,1.7874;.5328,1.6549,.0665;.2641,-1.7504,-.9122;-.6101,-1.306,-1.0253;3.3429,1.0926,-.6414;3.6051,1.926,-1.0487;-1.5626,-1.0329,2.9584;-1.7009,-1.9486,3.2262;.836,-.8672,1.5979;.6442,-1.3224,.7475;.0039,-.9132,2.1121;1.9845,-.2792,-2.4781;1.3925,-.8604,-1.9591;2.5184,-.881,-3.019;-.4734,1.9391,-1.0339;-1.0818,1.1642,-1.0764;.049,1.8754,-1.838;2.9199,.5679,-1.3709; 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 1992 GEPOL Volume 1048.9834 GEPOL Surface-area 841.6391 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -687.04637587 613.78919777 -1300.83557364 -2155.97843372 855.14286008 -0.14237852 -1369.66372485 682.61734897 2.00648830 44.999882145784 44.999882145784 89.999764291567 -45.135837638641 -4.028590240038 -49.164427878679 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 -531.3413 -531.0212 -530.5750 -530.5595 -530.5389 -530.4824 -530.3495 -530.3462 -530.2475 -31.8406 -30.9954 -30.7747 -30.6000 -30.4843 -30.3561 -30.0246 -30.0175 -29.8837 -17.0712 -16.9304 -16.5566 -16.5311 -16.3868 -16.2739 -16.2279 -16.1732 -16.0940 -15.9804 -13.6492 -13.4891 -13.2899 -12.9814 -12.5913 -12.4805 -12.1895 -11.9869 -11.6498 -10.7193 -10.5099 -10.4767 -10.4044 -10.3501 -10.2652 -10.2031 -10.1389 2.6670 3.4239 4.1101 4.4618 4.9811 5.0142 5.4031 6.0634 6.1107 7.4460 7.7796 7.9200 8.2341 9.0595 9.2091 9.3559 9.8857 10.1295 10.3438 20.5695 21.4169 21.6565 22.2601 22.7315 23.1116 23.2882 23.7023 24.2358 24.4470 24.5853 25.0629 25.4662 25.8595 26.0678 26.1875 26.4745 26.8027 27.4825 27.5562 27.8099 28.2230 28.3893 29.1243 29.2043 30.2171 30.4442 30.7769 30.9620 31.2863 31.4619 31.7537 32.1356 32.4423 32.7024 32.7725 33.3618 33.7976 34.0798 34.8655 34.9496 35.6388 36.7792 37.5164 39.3531 39.6393 46.4201 46.7055 46.8355 47.5710 47.6022 47.7871 47.8509 47.9299 47.9824 48.0618 48.1253 48.1325 48.1873 48.3033 48.3415 48.3858 48.4127 48.5052 48.5341 48.6044 48.7146 48.8970 49.1918 49.5543 49.6358 50.3059 51.2914 51.9037 52.5897 52.9359 53.3589 53.4508 53.9927 54.1451 54.6739 64.7372 67.9656 68.2292 68.3496 68.9771 69.6362 70.0454 70.6769 72.1529 73.1119 73.3872 73.8152 74.4173 74.7266 75.0425 75.5462 76.1050 78.2858 79.0257 686.5949 688.2630 690.4619 691.4795 693.7994 695.4303 695.8374 696.0737 698.4730 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 -0.898179 0.481663 0.476684 0.499168 0.474968 0.486991 -0.902773 0.465819 -0.909382 0.503094 0.470423 0.500649 -0.892691 0.483290 -0.905974 0.471950 -0.844529 0.486744 -0.935443 0.470643 0.473288 -0.909644 0.468269 0.464784 -0.903015 0.479824 0.469402 0.473975 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 8.8982 0.5183 0.5233 0.5008 0.5250 0.5130 8.9028 0.5342 8.9094 0.4969 0.5296 0.4994 8.8927 0.5167 8.9060 0.5280 8.8445 0.5133 8.9354 0.5294 0.5267 8.9096 0.5317 0.5352 8.9030 0.5202 0.5306 0.5260 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 -0.8982 0.4817 0.4767 0.4992 0.4750 0.4870 -0.9028 0.4658 -0.9094 0.5031 0.4704 0.5006 -0.8927 0.4833 -0.9060 0.4720 -0.8445 0.4867 -0.9354 0.4706 0.4733 -0.9096 0.4683 0.4648 -0.9030 0.4798 0.4694 0.4740 1.7023 0.7928 0.7579 0.7782 0.7600 0.7471 1.6518 0.7674 1.6710 0.7717 0.7978 0.7771 1.7062 0.7856 1.6611 0.7622 1.7653 0.7469 1.6341 0.8019 0.7980 1.6401 0.8028 0.7691 1.6663 0.7933 0.7678 0.8013 1.7023 0.7928 0.7579 0.7782 0.7600 0.7471 1.6518 0.7674 1.6710 0.7717 0.7978 0.7771 1.7062 0.7856 1.6611 0.7622 1.7653 0.7469 1.6341 0.8019 0.7980 1.6401 0.8028 0.7691 1.6663 0.7933 0.7678 0.8013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6109 0.7558 0.1461 0.1481 0.1800 0.5449 0.2343 0.7579 0.7464 0.7683 0.6758 0.5145 0.5466 0.2582 0.1221 0.2282 0.6334 0.1420 0.1350 0.7623 0.6299 0.7463 0.1285 0.6582 0.6678 0.6657 0.7692 0.1694 0.6432 0.7594 0 1 0 2 0 13 0 25 1 6 3 8 3 14 4 12 5 16 6 7 6 10 8 9 8 11 9 18 10 16 11 24 12 13 12 19 12 22 14 15 14 27 16 17 16 20 18 19 18 20 21 22 21 23 21 27 24 25 24 26 -0.010589651 -686.978359013983 -1.64743 0.03372 -1.61371 -1.61592 0.21737 -1.39855 -0.65561 0.47657 -0.17904 2.14291 5.44683 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:-1.9812,-.3009,-1.1077;-2.5736,-.3176,-.3096;-2.552,-.4095,-1.8755;2.1419,1.3526,.239;.1269,-2.6792,-1.1298;-1.5878,-.5259,3.7757;-3.4665,-.2702,1.0874;-3.615,.6685,1.242;1.2632,1.4486,.7678;1.058,.4992,1.1605;-2.8386,-.5373,1.7874;.5383,1.6565,.0688;.2661,-1.7519,-.9121;-.608,-1.3088,-1.0245;3.3392,1.0929,-.6456;3.5988,1.9282,-1.0498;-1.563,-1.0342,2.9572;-1.7015,-1.9486,3.2283;.836,-.8679,1.5999;.6461,-1.3228,.749;.0021,-.915,2.1116;1.9842,-.279,-2.4855;1.3846,-.8542,-1.9662;2.5241,-.8838,-3.0054;-.4701,1.9343,-1.0324;-1.0739,1.156,-1.0817;.0477,1.8871,-1.8442;2.9145,.5709,-1.3752; 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 613.8439325971 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 2.478e-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 0.015 sec Total time needed 0.037 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:-1.9812,-.3009,-1.1077;-2.5736,-.3176,-.3096;-2.552,-.4095,-1.8755;2.1419,1.3526,.239;.1269,-2.6792,-1.1298;-1.5878,-.5259,3.7757;-3.4665,-.2702,1.0874;-3.615,.6685,1.242;1.2632,1.4486,.7678;1.058,.4992,1.1605;-2.8386,-.5373,1.7874;.5383,1.6565,.0688;.2661,-1.7519,-.9121;-.608,-1.3088,-1.0245;3.3392,1.0929,-.6456;3.5988,1.9282,-1.0498;-1.563,-1.0342,2.9572;-1.7015,-1.9486,3.2283;.836,-.8679,1.5999;.6461,-1.3228,.749;.0021,-.915,2.1116;1.9842,-.279,-2.4855;1.3846,-.8542,-1.9662;2.5241,-.8838,-3.0054;-.4701,1.9343,-1.0324;-1.0739,1.156,-1.0817;.0477,1.8871,-1.8442;2.9145,.5709,-1.3752; 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 1993 GEPOL Volume 1048.6161 GEPOL Surface-area 841.1790 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.7s) Overall time for CPCM initialization 0.8s -687.04644717 613.84393260 -1300.89037976 -2156.08023734 855.18985758 -0.14235503 -1369.67384173 682.62739456 2.00647359 44.999880428337 44.999880428337 89.999760856673 -45.137370703503 -4.028724299163 -49.166095002666 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 -531.3409 -531.0227 -530.5680 -530.5567 -530.5392 -530.4766 -530.3519 -530.3374 -530.2370 -31.8447 -31.0014 -30.7739 -30.6001 -30.4913 -30.3471 -30.0291 -30.0236 -29.8994 -17.0710 -16.9335 -16.5555 -16.5301 -16.3858 -16.2782 -16.2312 -16.1688 -16.0954 -15.9981 -13.6537 -13.4911 -13.2922 -12.9805 -12.5852 -12.4871 -12.1908 -11.9921 -11.6527 -10.7219 -10.5033 -10.4786 -10.4002 -10.3483 -10.2668 -10.2026 -10.1458 2.6707 3.4291 4.1189 4.4569 5.0004 5.0159 5.4099 6.0640 6.1117 7.4502 7.7720 7.9330 8.2514 9.0769 9.2060 9.3511 9.8912 10.1423 10.3542 20.5625 21.4030 21.6529 22.2434 22.7288 23.1107 23.2959 23.7127 24.2564 24.4534 24.5936 25.0672 25.4744 25.8600 26.0730 26.1815 26.4871 26.8147 27.4999 27.5723 27.8298 28.2246 28.3942 29.1490 29.2042 30.2410 30.4453 30.7805 30.9643 31.2898 31.4487 31.7398 32.1520 32.4452 32.7025 32.7920 33.3733 33.7932 34.0644 34.8548 34.9526 35.6264 36.7820 37.5174 39.3438 39.6429 46.4213 46.7007 46.8367 47.5694 47.5959 47.7877 47.8678 47.9270 47.9782 48.0604 48.1207 48.1304 48.1928 48.3051 48.3378 48.3812 48.4010 48.5064 48.5313 48.5982 48.7042 48.8891 49.1848 49.5719 49.6284 50.3038 51.2980 51.9077 52.6034 52.9372 53.3524 53.4553 53.9941 54.1626 54.6926 64.7415 68.0002 68.2620 68.4017 69.0007 69.6620 70.0998 70.6815 72.1484 73.1210 73.4431 73.8200 74.4306 74.7061 75.0412 75.5611 76.1892 78.3243 79.0562 686.5994 688.2807 690.4798 691.4862 693.8110 695.4410 695.8340 696.1006 698.4844 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 -0.898193 0.481764 0.476618 0.499266 0.474978 0.487018 -0.902910 0.465777 -0.909263 0.503001 0.470459 0.500663 -0.892433 0.483274 -0.905967 0.472000 -0.844413 0.486794 -0.935326 0.470594 0.473430 -0.909320 0.467954 0.464586 -0.903836 0.479925 0.469604 0.473955 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 8.8982 0.5182 0.5234 0.5007 0.5250 0.5130 8.9029 0.5342 8.9093 0.4970 0.5295 0.4993 8.8924 0.5167 8.9060 0.5280 8.8444 0.5132 8.9353 0.5294 0.5266 8.9093 0.5320 0.5354 8.9038 0.5201 0.5304 0.5260 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 -0.8982 0.4818 0.4766 0.4993 0.4750 0.4870 -0.9029 0.4658 -0.9093 0.5030 0.4705 0.5007 -0.8924 0.4833 -0.9060 0.4720 -0.8444 0.4868 -0.9353 0.4706 0.4734 -0.9093 0.4680 0.4646 -0.9038 0.4799 0.4696 0.4740 1.7020 0.7928 0.7580 0.7781 0.7600 0.7471 1.6516 0.7674 1.6713 0.7718 0.7978 0.7772 1.7066 0.7855 1.6610 0.7621 1.7656 0.7468 1.6343 0.8019 0.7979 1.6406 0.8031 0.7690 1.6649 0.7931 0.7675 0.8014 1.7020 0.7928 0.7580 0.7781 0.7600 0.7471 1.6516 0.7674 1.6713 0.7718 0.7978 0.7772 1.7066 0.7855 1.6610 0.7621 1.7656 0.7468 1.6343 0.8019 0.7979 1.6406 0.8031 0.7690 1.6649 0.7931 0.7675 0.8014 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.6109 0.7558 0.1454 0.1486 0.1799 0.5449 0.2343 0.7579 0.7464 0.7684 0.6756 0.5143 0.5474 0.2585 0.1222 0.2275 0.6341 0.1417 0.1349 0.7623 0.6299 0.7463 0.1287 0.6586 0.6675 0.6662 0.7693 0.1695 0.6423 0.7595 0 1 0 2 0 13 0 25 1 6 3 8 3 14 4 12 5 16 6 7 6 10 8 9 8 11 9 18 10 16 11 24 12 13 12 19 12 22 14 15 14 27 16 17 16 20 18 19 18 20 21 22 21 23 21 27 24 25 24 26 -0.010590137 -686.978462813834 -1.65964 0.03682 -1.62283 -1.59197 0.21422 -1.37775 -0.64798 0.48096 -0.16702 2.13534 5.42760 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:-1.9796,-.299,-1.1069;-2.5722,-.3156,-.3093;-2.5499,-.4054,-1.8752;2.1427,1.3525,.2383;.1278,-2.6813,-1.1287;-1.588,-.5242,3.7727;-3.4671,-.2685,1.087;-3.6209,.6682,1.2467;1.2652,1.4465,.7697;1.0655,.4975,1.1666;-2.8391,-.5365,1.7866;.5399,1.6456,.0694;.2681,-1.7536,-.913;-.6062,-1.3119,-1.0236;3.335,1.0942,-.6505;3.5923,1.9313,-1.0523;-1.5642,-1.0346,2.9555;-1.7029,-1.948,3.2303;.8346,-.8693,1.6016;.6462,-1.324,.7504;-.0012,-.9156,2.1108;1.9799,-.2782,-2.4919;1.3821,-.8514,-1.9678;2.5315,-.8849,-2.9937;-.4665,1.932,-1.0316;-1.0677,1.1514,-1.0846;.0477,1.8959,-1.8474;2.9073,.5749,-1.3799; 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 613.9085188031 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 2.479e-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 1.701 sec Total time needed 1.727 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:-1.9796,-.299,-1.1069;-2.5722,-.3156,-.3093;-2.5499,-.4054,-1.8752;2.1427,1.3525,.2383;.1278,-2.6813,-1.1287;-1.588,-.5242,3.7727;-3.4671,-.2685,1.087;-3.6209,.6682,1.2467;1.2652,1.4465,.7697;1.0655,.4975,1.1666;-2.8391,-.5365,1.7866;.5399,1.6456,.0694;.2681,-1.7536,-.913;-.6062,-1.3119,-1.0236;3.335,1.0942,-.6505;3.5923,1.9313,-1.0523;-1.5642,-1.0346,2.9555;-1.7029,-1.948,3.2303;.8346,-.8693,1.6016;.6462,-1.324,.7504;-.0012,-.9156,2.1108;1.9799,-.2782,-2.4919;1.3821,-.8514,-1.9678;2.5315,-.8849,-2.9937;-.4665,1.932,-1.0316;-1.0677,1.1514,-1.0846;.0477,1.8959,-1.8474;2.9073,.5749,-1.3799; 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 1993 GEPOL Volume 1048.2278 GEPOL Surface-area 840.9333 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.4s -687.04648200 613.90851880 -1300.95500081 -2156.20614325 855.25114245 -0.14237456 -1369.67961687 682.63313486 2.00646518 44.999885879005 44.999885879005 89.999771758010 -45.138052850326 -4.028793894032 -49.166846744358 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 -531.3389 -531.0263 -530.5597 -530.5565 -530.5421 -530.4795 -530.3508 -530.3345 -530.2429 -31.8472 -31.0054 -30.7737 -30.6020 -30.4954 -30.3407 -30.0332 -30.0237 -29.9064 -17.0679 -16.9320 -16.5548 -16.5303 -16.3859 -16.2791 -16.2317 -16.1702 -16.0956 -16.0057 -13.6583 -13.4910 -13.2940 -12.9778 -12.5841 -12.4932 -12.1883 -11.9980 -11.6558 -10.7237 -10.5029 -10.4797 -10.3989 -10.3502 -10.2649 -10.2015 -10.1482 2.6720 3.4299 4.1221 4.4542 5.0000 5.0225 5.4127 6.0626 6.1107 7.4581 7.7673 7.9401 8.2608 9.0845 9.2054 9.3498 9.8860 10.1485 10.3629 20.5652 21.3888 21.6434 22.2341 22.7276 23.1074 23.2981 23.7278 24.2641 24.4559 24.6011 25.0753 25.4792 25.8638 26.0763 26.1819 26.4922 26.8211 27.4983 27.5826 27.8414 28.2205 28.4067 29.1667 29.1971 30.2543 30.4491 30.7842 30.9598 31.2880 31.4407 31.7436 32.1531 32.4543 32.7240 32.7967 33.3760 33.7849 34.0489 34.8427 34.9496 35.6103 36.7840 37.5198 39.3547 39.6365 46.4157 46.6923 46.8370 47.5791 47.5887 47.7923 47.8799 47.9247 47.9734 48.0550 48.1168 48.1275 48.1904 48.3024 48.3381 48.3784 48.3955 48.5099 48.5301 48.5949 48.6980 48.8903 49.1792 49.5754 49.6121 50.3137 51.2961 51.9165 52.6140 52.9415 53.3501 53.4579 53.9951 54.1679 54.7047 64.7405 68.0137 68.2919 68.4104 69.0119 69.6669 70.1072 70.6730 72.1436 73.1379 73.4660 73.8335 74.4333 74.6952 75.0373 75.5659 76.2120 78.3589 79.0619 686.5997 688.2795 690.4978 691.4926 693.8103 695.4650 695.8285 696.1123 698.4925 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 -0.898211 0.481812 0.476628 0.499291 0.475022 0.487072 -0.903051 0.465751 -0.909285 0.503196 0.470518 0.500368 -0.892148 0.483178 -0.905933 0.472112 -0.844353 0.486871 -0.935407 0.470457 0.473540 -0.909377 0.467926 0.464659 -0.904188 0.480045 0.469605 0.473903 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 8.8982 0.5182 0.5234 0.5007 0.5250 0.5129 8.9031 0.5342 8.9093 0.4968 0.5295 0.4996 8.8921 0.5168 8.9059 0.5279 8.8444 0.5131 8.9354 0.5295 0.5265 8.9094 0.5321 0.5353 8.9042 0.5200 0.5304 0.5261 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 -0.8982 0.4818 0.4766 0.4993 0.4750 0.4871 -0.9031 0.4658 -0.9093 0.5032 0.4705 0.5004 -0.8921 0.4832 -0.9059 0.4721 -0.8444 0.4869 -0.9354 0.4705 0.4735 -0.9094 0.4679 0.4647 -0.9042 0.4800 0.4696 0.4739 1.7019 0.7928 0.7580 0.7780 0.7600 0.7470 1.6513 0.7675 1.6713 0.7716 0.7976 0.7775 1.7069 0.7855 1.6610 0.7620 1.7658 0.7467 1.6342 0.8020 0.7977 1.6407 0.8032 0.7689 1.6642 0.7929 0.7675 0.8016 1.7019 0.7928 0.7580 0.7780 0.7600 0.7470 1.6513 0.7675 1.6713 0.7716 0.7976 0.7775 1.7069 0.7855 1.6610 0.7620 1.7658 0.7467 1.6342 0.8020 0.7977 1.6407 0.8032 0.7689 1.6642 0.7929 0.7675 0.8016 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.6111 0.7558 0.1447 0.1492 0.1797 0.5446 0.2345 0.7579 0.7464 0.7684 0.6755 0.5145 0.5476 0.2582 0.1222 0.2274 0.6349 0.1414 0.1348 0.7622 0.6298 0.7463 0.1290 0.6590 0.6671 0.6664 0.7692 0.1697 0.6415 0.7597 0 1 0 2 0 13 0 25 1 6 3 8 3 14 4 12 5 16 6 7 6 10 8 9 8 11 9 18 10 16 11 24 12 13 12 19 12 22 14 15 14 27 16 17 16 20 18 19 18 20 21 22 21 23 21 27 24 25 24 26 -0.010593005 -686.978497290210 -1.65357 0.04016 -1.61341 -1.58583 0.21120 -1.37464 -0.62480 0.48358 -0.14123 2.12430 5.39955 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:-1.9771,-.2966,-1.1059;-2.571,-.3103,-.3094;-2.5464,-.3991,-1.8755;2.1451,1.3467,.2408;.1298,-2.6843,-1.1276;-1.5876,-.5208,3.7679;-3.4682,-.2669,1.0865;-3.6295,.6674,1.2527;1.2683,1.4431,.7736;1.0623,.4937,1.1671;-2.84,-.5359,1.7856;.5466,1.6466,.0713;.2712,-1.7564,-.9133;-.6032,-1.3159,-1.0225;3.3286,1.0965,-.6587;3.5814,1.937,-1.0563;-1.565,-1.0349,2.9529;-1.7054,-1.9466,3.2328;.8346,-.8719,1.6045;.648,-1.3269,.7533;-.0025,-.9198,2.112;1.9732,-.2779,-2.5007;1.3775,-.8486,-1.9716;2.5439,-.8883,-2.9771;-.4608,1.9285,-1.0306;-1.0588,1.145,-1.0852;.0498,1.9028,-1.8491;2.8956,.5819,-1.3881; 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 613.9636418038 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 2.472e-02 Time for diagonalization 0.013 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.035 sec Total time needed 0.132 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:-1.9771,-.2966,-1.1059;-2.571,-.3103,-.3094;-2.5464,-.3991,-1.8755;2.1451,1.3467,.2408;.1298,-2.6843,-1.1276;-1.5876,-.5208,3.7679;-3.4682,-.2669,1.0865;-3.6295,.6674,1.2527;1.2683,1.4431,.7736;1.0623,.4937,1.1671;-2.84,-.5359,1.7856;.5466,1.6466,.0713;.2712,-1.7564,-.9133;-.6032,-1.3159,-1.0225;3.3286,1.0965,-.6587;3.5814,1.937,-1.0563;-1.565,-1.0349,2.9529;-1.7054,-1.9466,3.2328;.8346,-.8719,1.6045;.648,-1.3269,.7533;-.0025,-.9198,2.112;1.9732,-.2779,-2.5007;1.3775,-.8486,-1.9716;2.5439,-.8883,-2.9771;-.4608,1.9285,-1.0306;-1.0588,1.145,-1.0852;.0498,1.9028,-1.8491;2.8956,.5819,-1.3881; 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 1988 GEPOL Volume 1047.7290 GEPOL Surface-area 840.5631 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -687.04651894 613.96364180 -1301.01016074 -2156.31397133 855.30381059 -0.14247897 -1369.68098512 682.63446618 2.00646327 44.999885361730 44.999885361730 89.999770723461 -45.138104164956 -4.028808734265 -49.166912899221 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 -531.3363 -531.0311 -530.5573 -530.5464 -530.5457 -530.4831 -530.3547 -530.3321 -530.2547 -31.8464 -31.0093 -30.7728 -30.6025 -30.4993 -30.3331 -30.0343 -30.0255 -29.9089 -17.0635 -16.9292 -16.5541 -16.5293 -16.3868 -16.2782 -16.2310 -16.1728 -16.0952 -16.0045 -13.6614 -13.4910 -13.2945 -12.9736 -12.5794 -12.5009 -12.1870 -12.0069 -11.6591 -10.7253 -10.5003 -10.4829 -10.3954 -10.3502 -10.2669 -10.2011 -10.1496 2.6717 3.4279 4.1234 4.4512 5.0017 5.0193 5.4138 6.0601 6.1114 7.4612 7.7622 7.9415 8.2703 9.0932 9.2034 9.3452 9.8788 10.1519 10.3710 20.5629 21.3771 21.6433 22.2246 22.7239 23.1045 23.3013 23.7417 24.2688 24.4586 24.6089 25.0745 25.4831 25.8721 26.0824 26.1772 26.4945 26.8251 27.4935 27.5870 27.8488 28.2167 28.4110 29.1809 29.2007 30.2705 30.4563 30.7850 30.9525 31.2814 31.4294 31.7399 32.1509 32.4571 32.7385 32.8106 33.3752 33.7738 34.0516 34.8344 34.9519 35.6044 36.7880 37.5140 39.3420 39.6356 46.4144 46.6884 46.8466 47.5739 47.5803 47.7934 47.8937 47.9217 47.9725 48.0483 48.1131 48.1278 48.1952 48.3009 48.3399 48.3753 48.3923 48.5102 48.5248 48.5913 48.6963 48.8875 49.1719 49.5838 49.6112 50.3136 51.2981 51.9207 52.6311 52.9353 53.3359 53.4652 53.9958 54.1752 54.7172 64.7371 68.0270 68.3323 68.3966 69.0108 69.6674 70.0832 70.6690 72.1359 73.1476 73.4733 73.8332 74.4386 74.6961 75.0337 75.5662 76.2292 78.3846 79.0800 686.5972 688.2807 690.5125 691.5015 693.8098 695.4889 695.8123 696.1327 698.5064 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 -0.898233 0.481838 0.476649 0.499392 0.475075 0.487136 -0.903206 0.465729 -0.909463 0.503088 0.470561 0.500213 -0.891808 0.483028 -0.905961 0.472242 -0.844277 0.486973 -0.935222 0.470395 0.473732 -0.909260 0.467896 0.464734 -0.904774 0.480129 0.469577 0.473815 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 8.8982 0.5182 0.5234 0.5006 0.5249 0.5129 8.9032 0.5343 8.9095 0.4969 0.5294 0.4998 8.8918 0.5170 8.9060 0.5278 8.8443 0.5130 8.9352 0.5296 0.5263 8.9093 0.5321 0.5353 8.9048 0.5199 0.5304 0.5262 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 -0.8982 0.4818 0.4766 0.4994 0.4751 0.4871 -0.9032 0.4657 -0.9095 0.5031 0.4706 0.5002 -0.8918 0.4830 -0.9060 0.4722 -0.8443 0.4870 -0.9352 0.4704 0.4737 -0.9093 0.4679 0.4647 -0.9048 0.4801 0.4696 0.4738 1.7018 0.7929 0.7579 0.7777 0.7599 0.7469 1.6510 0.7675 1.6712 0.7717 0.7976 0.7777 1.7073 0.7856 1.6608 0.7619 1.7661 0.7466 1.6345 0.8020 0.7976 1.6411 0.8033 0.7687 1.6631 0.7928 0.7675 0.8017 1.7018 0.7929 0.7579 0.7777 0.7599 0.7469 1.6510 0.7675 1.6712 0.7717 0.7976 0.7777 1.7073 0.7856 1.6608 0.7619 1.7661 0.7466 1.6345 0.8020 0.7976 1.6411 0.8033 0.7687 1.6631 0.7928 0.7675 0.8017 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.6113 0.7558 0.1438 0.1499 0.1795 0.5442 0.2346 0.7579 0.7463 0.7685 0.6755 0.5141 0.5482 0.2586 0.1222 0.2270 0.6360 0.1409 0.1347 0.7620 0.6294 0.7462 0.1294 0.6595 0.6666 0.6665 0.7692 0.1702 0.6406 0.7598 0 1 0 2 0 13 0 25 1 6 3 8 3 14 4 12 5 16 6 7 6 10 8 9 8 11 9 18 10 16 11 24 12 13 12 19 12 22 14 15 14 27 16 17 16 20 18 19 18 20 21 22 21 23 21 27 24 25 24 26 -0.010596241 -686.978528673125 -1.65184 0.04367 -1.60817 -1.57012 0.20652 -1.36359 -0.59453 0.48758 -0.10696 2.11117 5.36616 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:-1.9745,-.2937,-1.1049;-2.5702,-.3045,-.3095;-2.5428,-.393,-1.8757;2.1459,1.3458,.2407;.1322,-2.6868,-1.128;-1.5867,-.5162,3.7631;-3.4702,-.2669,1.0858;-3.6361,.666,1.2553;1.2701,1.4396,.7768;1.0658,.4895,1.1701;-2.8419,-.5359,1.7848;.5477,1.6433,.0748;.2738,-1.7591,-.9127;-.6002,-1.3181,-1.0224;3.3228,1.1009,-.666;3.5711,1.9432,-1.0626;-1.5659,-1.0346,2.9508;-1.7084,-1.9446,3.2351;.8347,-.8754,1.607;.6495,-1.3307,.7558;-.0036,-.9221,2.1128;1.9702,-.2797,-2.5059;1.3735,-.8495,-1.9773;2.5539,-.8918,-2.9663;-.4565,1.9278,-1.0291;-1.0555,1.1451,-1.085;.0565,1.9022,-1.8441;2.8853,.5875,-1.394; 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 613.9767089414 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 2.469e-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 0.011 sec Total time needed 0.333 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:-1.9745,-.2937,-1.1049;-2.5702,-.3045,-.3095;-2.5428,-.393,-1.8757;2.1459,1.3458,.2407;.1322,-2.6868,-1.128;-1.5867,-.5162,3.7631;-3.4702,-.2669,1.0858;-3.6361,.666,1.2553;1.2701,1.4396,.7768;1.0658,.4895,1.1701;-2.8419,-.5359,1.7848;.5477,1.6433,.0748;.2738,-1.7591,-.9127;-.6002,-1.3181,-1.0224;3.3228,1.1009,-.666;3.5711,1.9432,-1.0626;-1.5659,-1.0346,2.9508;-1.7084,-1.9446,3.2351;.8347,-.8754,1.607;.6495,-1.3307,.7558;-.0036,-.9221,2.1128;1.9702,-.2797,-2.5059;1.3735,-.8495,-1.9773;2.5539,-.8918,-2.9663;-.4565,1.9278,-1.0291;-1.0555,1.1451,-1.085;.0565,1.9022,-1.8441;2.8853,.5875,-1.394; 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 1986 GEPOL Volume 1047.1853 GEPOL Surface-area 840.1673 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -687.04653852 613.97670894 -1301.02324746 -2156.33402494 855.31077748 -0.14258160 -1369.67975039 682.63321187 2.00646515 44.999885027925 44.999885027925 89.999770055850 -45.137951939134 -4.028810303194 -49.166762242327 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 -531.3284 -531.0332 -530.5588 -530.5503 -530.5385 -530.4885 -530.3544 -530.3308 -530.2577 -31.8400 -31.0101 -30.7726 -30.6047 -30.5007 -30.3348 -30.0334 -30.0255 -29.9090 -17.0593 -16.9218 -16.5555 -16.5289 -16.3874 -16.2787 -16.2316 -16.1786 -16.0960 -16.0009 -13.6623 -13.4901 -13.2934 -12.9709 -12.5780 -12.5037 -12.1861 -12.0115 -11.6605 -10.7256 -10.4998 -10.4832 -10.3950 -10.3498 -10.2660 -10.2015 -10.1507 2.6709 3.4254 4.1224 4.4508 5.0105 5.0145 5.4164 6.0587 6.1131 7.4638 7.7598 7.9391 8.2733 9.0944 9.2013 9.3437 9.8703 10.1494 10.3773 20.5621 21.3733 21.6465 22.2232 22.7223 23.1055 23.3029 23.7513 24.2651 24.4598 24.6113 25.0737 25.4813 25.8770 26.0821 26.1744 26.4963 26.8300 27.4877 27.5848 27.8459 28.2117 28.4116 29.1838 29.2026 30.2819 30.4621 30.7800 30.9462 31.2733 31.4297 31.7321 32.1558 32.4647 32.7424 32.8155 33.3808 33.7658 34.0630 34.8367 34.9560 35.6036 36.8036 37.5140 39.3327 39.6349 46.4142 46.6884 46.8564 47.5749 47.5782 47.7985 47.8942 47.9193 47.9729 48.0396 48.1090 48.1283 48.1969 48.2978 48.3397 48.3752 48.3896 48.5092 48.5276 48.5906 48.6969 48.8882 49.1685 49.5823 49.6120 50.3171 51.2918 51.9215 52.6369 52.9359 53.3217 53.4644 53.9952 54.1711 54.7146 64.7330 68.0331 68.3481 68.4000 69.0122 69.6592 70.0531 70.6621 72.1330 73.1618 73.4706 73.8217 74.4223 74.6995 75.0418 75.5779 76.2209 78.3896 79.0846 686.5957 688.2766 690.5187 691.5011 693.8067 695.5134 695.8007 696.1350 698.5103 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 -0.898224 0.481807 0.476631 0.499395 0.475123 0.487173 -0.903233 0.465710 -0.909616 0.503091 0.470559 0.500029 -0.891615 0.482913 -0.906115 0.472350 -0.844240 0.487052 -0.935242 0.470362 0.473842 -0.908892 0.467806 0.464828 -0.904961 0.480189 0.469485 0.473791 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 8.8982 0.5182 0.5234 0.5006 0.5249 0.5128 8.9032 0.5343 8.9096 0.4969 0.5294 0.5000 8.8916 0.5171 8.9061 0.5276 8.8442 0.5129 8.9352 0.5296 0.5262 8.9089 0.5322 0.5352 8.9050 0.5198 0.5305 0.5262 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 -0.8982 0.4818 0.4766 0.4994 0.4751 0.4872 -0.9032 0.4657 -0.9096 0.5031 0.4706 0.5000 -0.8916 0.4829 -0.9061 0.4724 -0.8442 0.4871 -0.9352 0.4704 0.4738 -0.9089 0.4678 0.4648 -0.9050 0.4802 0.4695 0.4738 1.7018 0.7929 0.7579 0.7775 0.7599 0.7468 1.6510 0.7675 1.6711 0.7716 0.7975 0.7778 1.7075 0.7856 1.6606 0.7619 1.7663 0.7466 1.6345 0.8020 0.7975 1.6417 0.8034 0.7686 1.6628 0.7928 0.7675 0.8018 1.7018 0.7929 0.7579 0.7775 0.7599 0.7468 1.6510 0.7675 1.6711 0.7716 0.7975 0.7778 1.7075 0.7856 1.6606 0.7619 1.7663 0.7466 1.6345 0.8020 0.7975 1.6417 0.8034 0.7686 1.6628 0.7928 0.7675 0.8018 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.6115 0.7558 0.1432 0.1503 0.1794 0.5438 0.2348 0.7579 0.7462 0.7685 0.6755 0.5140 0.5483 0.2586 0.1222 0.2270 0.6367 0.1406 0.1347 0.7619 0.6289 0.7461 0.1296 0.6598 0.6662 0.6667 0.7691 0.1707 0.6401 0.7599 0 1 0 2 0 13 0 25 1 6 3 8 3 14 4 12 5 16 6 7 6 10 8 9 8 11 9 18 10 16 11 24 12 13 12 19 12 22 14 15 14 27 16 17 16 20 18 19 18 20 21 22 21 23 21 27 24 25 24 26 -0.010597648 -686.978542773671 -1.65091 0.04577 -1.60514 -1.55803 0.20320 -1.35484 -0.57776 0.48825 -0.08951 2.10239 5.34386 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:-1.9745,-.2937,-1.1049;-2.5702,-.3045,-.3095;-2.5428,-.393,-1.8757;2.1459,1.3458,.2407;.1322,-2.6868,-1.128;-1.5867,-.5162,3.7631;-3.4702,-.2669,1.0858;-3.6361,.666,1.2553;1.2701,1.4396,.7768;1.0658,.4895,1.1701;-2.8419,-.5359,1.7848;.5477,1.6433,.0748;.2738,-1.7591,-.9127;-.6002,-1.3181,-1.0224;3.3228,1.1009,-.666;3.5711,1.9432,-1.0626;-1.5659,-1.0346,2.9508;-1.7084,-1.9446,3.2351;.8347,-.8754,1.607;.6495,-1.3307,.7558;-.0036,-.9221,2.1128;1.9702,-.2797,-2.5059;1.3735,-.8495,-1.9773;2.5539,-.8918,-2.9663;-.4565,1.9278,-1.0291;-1.0555,1.1451,-1.085;.0565,1.9022,-1.8441;2.8853,.5875,-1.394; 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 613.9767089414 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 2.469e-02 Time for diagonalization 0.014 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.082 sec Total time needed 0.097 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:-1.9745,-.2937,-1.1049;-2.5702,-.3045,-.3095;-2.5428,-.393,-1.8757;2.1459,1.3458,.2407;.1322,-2.6868,-1.128;-1.5867,-.5162,3.7631;-3.4702,-.2669,1.0858;-3.6361,.666,1.2553;1.2701,1.4396,.7768;1.0658,.4895,1.1701;-2.8419,-.5359,1.7848;.5477,1.6433,.0748;.2738,-1.7591,-.9127;-.6002,-1.3181,-1.0224;3.3228,1.1009,-.666;3.5711,1.9432,-1.0626;-1.5659,-1.0346,2.9508;-1.7084,-1.9446,3.2351;.8347,-.8754,1.607;.6495,-1.3307,.7558;-.0036,-.9221,2.1128;1.9702,-.2797,-2.5059;1.3735,-.8495,-1.9773;2.5539,-.8918,-2.9663;-.4565,1.9278,-1.0291;-1.0555,1.1451,-1.085;.0565,1.9022,-1.8441;2.8853,.5875,-1.394; 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 1986 GEPOL Volume 1047.1853 GEPOL Surface-area 840.1673 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -687.04654533 613.97670894 -1301.02325428 -2156.33433297 855.31107870 -0.14258211 -1369.68019588 682.63365055 2.00646451 44.999885027537 44.999885027537 89.999770055075 -45.137963936106 -4.028810949600 -49.166774885706 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 -531.3326 -531.0336 -530.5593 -530.5505 -530.5332 -530.4871 -530.3538 -530.3312 -530.2622 -31.8408 -31.0105 -30.7724 -30.6045 -30.5006 -30.3338 -30.0339 -30.0254 -29.9096 -17.0598 -16.9223 -16.5558 -16.5290 -16.3872 -16.2783 -16.2312 -16.1780 -16.0960 -16.0020 -13.6621 -13.4901 -13.2936 -12.9709 -12.5781 -12.5036 -12.1859 -12.0116 -11.6607 -10.7258 -10.4991 -10.4830 -10.3945 -10.3498 -10.2659 -10.2016 -10.1521 2.6710 3.4254 4.1224 4.4510 5.0107 5.0143 5.4164 6.0586 6.1131 7.4639 7.7598 7.9387 8.2733 9.0945 9.2010 9.3437 9.8702 10.1495 10.3771 20.5623 21.3734 21.6464 22.2232 22.7221 23.1056 23.3030 23.7513 24.2652 24.4596 24.6115 25.0736 25.4813 25.8774 26.0826 26.1744 26.4966 26.8302 27.4876 27.5846 27.8458 28.2117 28.4112 29.1841 29.2027 30.2817 30.4620 30.7799 30.9460 31.2728 31.4295 31.7316 32.1555 32.4647 32.7426 32.8158 33.3807 33.7656 34.0631 34.8367 34.9559 35.6037 36.8036 37.5139 39.3327 39.6346 46.4141 46.6878 46.8558 47.5747 47.5779 47.7986 47.8955 47.9190 47.9729 48.0400 48.1093 48.1283 48.1970 48.2981 48.3392 48.3753 48.3892 48.5093 48.5278 48.5906 48.6961 48.8885 49.1681 49.5824 49.6119 50.3170 51.2917 51.9216 52.6367 52.9360 53.3220 53.4644 53.9952 54.1709 54.7145 64.7327 68.0332 68.3481 68.4006 69.0124 69.6593 70.0525 70.6620 72.1327 73.1618 73.4698 73.8215 74.4223 74.7003 75.0418 75.5780 76.2209 78.3897 79.0842 686.5955 688.2757 690.5181 691.5020 693.8070 695.5127 695.8005 696.1360 698.5082 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 -0.898227 0.481791 0.476634 0.499426 0.475130 0.487184 -0.903238 0.465714 -0.909726 0.503107 0.470564 0.500019 -0.891597 0.482898 -0.906100 0.472340 -0.844249 0.487054 -0.935220 0.470360 0.473842 -0.908935 0.467849 0.464817 -0.904900 0.480164 0.469484 0.473815 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 8.8982 0.5182 0.5234 0.5006 0.5249 0.5128 8.9032 0.5343 8.9097 0.4969 0.5294 0.5000 8.8916 0.5171 8.9061 0.5277 8.8442 0.5129 8.9352 0.5296 0.5262 8.9089 0.5322 0.5352 8.9049 0.5198 0.5305 0.5262 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 -0.8982 0.4818 0.4766 0.4994 0.4751 0.4872 -0.9032 0.4657 -0.9097 0.5031 0.4706 0.5000 -0.8916 0.4829 -0.9061 0.4723 -0.8442 0.4871 -0.9352 0.4704 0.4738 -0.9089 0.4678 0.4648 -0.9049 0.4802 0.4695 0.4738 1.7018 0.7929 0.7579 0.7775 0.7599 0.7468 1.6510 0.7675 1.6709 0.7716 0.7975 0.7778 1.7075 0.7856 1.6607 0.7619 1.7663 0.7466 1.6345 0.8020 0.7975 1.6416 0.8034 0.7686 1.6629 0.7929 0.7675 0.8018 1.7018 0.7929 0.7579 0.7775 0.7599 0.7468 1.6510 0.7675 1.6709 0.7716 0.7975 0.7778 1.7075 0.7856 1.6607 0.7619 1.7663 0.7466 1.6345 0.8020 0.7975 1.6416 0.8034 0.7686 1.6629 0.7929 0.7675 0.8018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6115 0.7558 0.1432 0.1503 0.1794 0.5438 0.2348 0.7579 0.7462 0.7685 0.6755 0.5140 0.5482 0.2586 0.1222 0.2271 0.6367 0.1406 0.1347 0.7619 0.6289 0.7461 0.1296 0.6598 0.6662 0.6667 0.7691 0.1707 0.6401 0.7599 0 1 0 2 0 13 0 25 1 6 3 8 3 14 4 12 5 16 6 7 6 10 8 9 8 11 9 18 10 16 11 24 12 13 12 19 12 22 14 15 14 27 16 17 16 20 18 19 18 20 21 22 21 23 21 27 24 25 24 26 -0.010597648 -686.978549588205 -1.65091 0.04581 -1.60510 -1.55803 0.20315 -1.35488 -0.57776 0.48809 -0.08968 2.10240 5.34388