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 O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 127.99519999999998 AuxInfo=1/0/N:1;12;14;6;8;16;19;22/rA:24nOHHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;;;;s6;;s8;s6;s8;s4;s12;s5;s14;;s16;s16;;s19;s19;;s22;s22;/rC:1.8991,.0041,-1.2087;1.8899,-.0415,-.2333;1.3813,-.7753,-1.4696;-.749,-1.4684,-1.2075;.1119,2.251,-2.538;1.4831,-.3667,1.5316;2.1632,-.3555,2.2143;.3251,-2.8241,1.242;.1805,-2.7072,.2774;1.1623,-1.2966,1.4915;-.5248,-2.5974,1.6346;-.0258,-2.1251,-1.3694;-.3539,-2.7197,-2.0523;-.0297,1.8356,-1.6815;.7317,1.2224,-1.54;-1.1903,.6499,1.7438;-1.0929,1.5684,1.4234;-.2786,.319,1.7792;-1.8394,-.2196,-.8287;-1.6753,-.0234,.1192;-1.3812,.508,-1.2814;-.7467,3.1632,.601;-.4585,2.769,-.2489;.0691,3.4464,1.027; 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 568 RIJ-ON(X) (HFX calculated with O(N)) on functions 568 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 80 Dim 152 ENuc 498.0703836586 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 3.400e-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 0.012 sec Total time needed 0.021 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" 127.99519999999998 AuxInfo=1/0/N:1;12;14;6;8;16;19;22/rA:24nOHHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;;;;s6;;s8;s6;s8;s4;s12;s5;s14;;s16;s16;;s19;s19;;s22;s22;/rC:1.8991,.0041,-1.2087;1.8899,-.0415,-.2333;1.3813,-.7753,-1.4696;-.749,-1.4684,-1.2075;.1119,2.251,-2.538;1.4831,-.3667,1.5316;2.1632,-.3555,2.2143;.3251,-2.8241,1.242;.1805,-2.7072,.2774;1.1623,-1.2966,1.4915;-.5248,-2.5974,1.6346;-.0258,-2.1251,-1.3694;-.3539,-2.7197,-2.0523;-.0297,1.8356,-1.6815;.7317,1.2224,-1.54;-1.1903,.6499,1.7438;-1.0929,1.5684,1.4234;-.2786,.319,1.7792;-1.8394,-.2196,-.8287;-1.6753,-.0234,.1192;-1.3812,.508,-1.2814;-.7467,3.1632,.601;-.4585,2.769,-.2489;.0691,3.4464,1.027; 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 1742 GEPOL Volume 932.6487 GEPOL Surface-area 741.5839 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -610.30162757 498.07038366 -1108.37201123 -1833.54442172 725.17241049 -0.06391048 -1216.74757836 606.44595079 2.00635782 39.999973136894 39.999973136894 79.999946273788 -40.084523735310 -3.573913915922 -43.658437651232 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.3032 -530.2599 -530.2561 -530.1201 -530.0095 -529.9864 -529.9332 -529.7651 -30.5508 -30.3118 -30.2075 -30.0384 -29.9248 -29.7893 -29.6043 -29.4394 -16.2080 -16.1537 -16.1141 -15.8952 -15.8190 -15.6539 -15.5738 -15.5064 -13.3356 -12.9639 -12.6313 -12.4138 -12.2950 -12.0456 -11.8751 -11.4096 -10.1774 -10.1593 -10.1177 -10.0247 -9.9069 -9.8992 -9.8642 -9.7208 2.7791 4.0270 4.4205 4.9033 5.1502 5.9927 6.3721 7.0959 8.0552 8.2737 8.4912 8.8165 9.0720 9.3369 9.6826 9.7558 22.0442 22.6597 23.1211 23.4043 23.5686 23.8937 24.3043 24.8958 25.1228 25.2585 25.4560 25.9995 26.3283 26.8709 27.1018 27.2860 27.6736 28.2912 28.6544 29.0208 29.3828 29.6142 30.2520 30.5405 30.6905 31.1093 31.6244 32.2170 32.6319 32.8257 33.2087 33.5245 33.7612 34.1295 34.8463 36.0110 37.2525 38.0000 39.1278 40.0029 46.1013 47.4895 48.0033 48.1200 48.1945 48.2801 48.3923 48.4386 48.5117 48.5903 48.6259 48.7103 48.8090 48.8287 48.8681 48.9007 48.9869 49.1953 49.3488 49.3601 49.4229 50.0686 50.8187 51.4997 51.6969 53.4130 53.6084 53.7975 54.0670 54.6850 55.4391 55.6390 67.6906 68.1529 68.3347 68.6920 69.3961 69.7151 70.0512 70.4099 73.8022 73.8867 74.2278 74.3326 74.4391 74.8303 74.9733 75.0834 686.6942 688.5097 691.3487 693.0607 694.5330 694.8432 695.2937 696.3477 -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 O H H H H O H O H H H O H O H O H H O H H O H H -0.929412 0.456044 0.451157 0.466438 0.468364 -0.896296 0.468534 -0.910614 0.462488 0.464428 0.458481 -0.904147 0.467565 -0.902599 0.466463 -0.943219 0.445722 0.444610 -0.934565 0.447844 0.449977 -0.915173 0.461408 0.456501 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O H H H H O H O H H H O H O H O H H O H H O H H 8.9294 0.5440 0.5488 0.5336 0.5316 8.8963 0.5315 8.9106 0.5375 0.5356 0.5415 8.9041 0.5324 8.9026 0.5335 8.9432 0.5543 0.5554 8.9346 0.5522 0.5500 8.9152 0.5386 0.5435 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9294 0.4560 0.4512 0.4664 0.4684 -0.8963 0.4685 -0.9106 0.4625 0.4644 0.4585 -0.9041 0.4676 -0.9026 0.4665 -0.9432 0.4457 0.4446 -0.9346 0.4478 0.4500 -0.9152 0.4614 0.4565 1.6178 0.8142 0.8142 0.8084 0.7660 1.6839 0.7660 1.6334 0.8102 0.8076 0.7751 1.6759 0.7671 1.6756 0.8090 1.5908 0.8288 0.8244 1.6092 0.8276 0.8162 1.6219 0.8107 0.7763 1.6178 0.8142 0.8142 0.8084 0.7660 1.6839 0.7660 1.6334 0.8102 0.8076 0.7751 1.6759 0.7671 1.6756 0.8090 1.5908 0.8288 0.8244 1.6092 0.8276 0.8162 1.6219 0.8107 0.7763 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6907 0.7124 0.1712 0.1255 0.1022 0.6281 0.1745 0.7636 0.7641 0.6449 0.1140 0.6672 0.1603 0.7738 0.1433 0.7645 0.6339 0.1062 0.1347 0.6861 0.7079 0.1518 0.1434 0.6780 0.7092 0.6731 0.7772 0 1 0 2 0 14 1 5 2 11 3 11 3 18 4 13 5 6 5 9 5 17 7 8 7 9 7 10 8 11 11 12 13 14 13 20 13 22 15 16 15 17 15 19 16 21 18 19 18 20 21 22 21 23 -0.009227600 -610.240122709811 1.18570 0.20728 1.39298 -0.11271 -0.10710 -0.21981 -0.55369 -0.12664 -0.68033 1.56574 3.97980 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 O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 127.99519999999998 AuxInfo=1/0/N:1;12;14;6;8;16;19;22/rA:24nOHHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;;;;s6;;s8;s6;s8;s4;s12;s5;s14;;s16;s16;;s19;s19;;s22;s22;/rC:1.901,.0039,-1.2082;1.889,-.0424,-.2328;1.3779,-.7724,-1.4684;-.754,-1.469,-1.2066;.1142,2.2494,-2.5366;1.4785,-.3655,1.5309;2.1537,-.3532,2.2168;.3366,-2.8243,1.2394;.1829,-2.7043,.2774;1.16,-1.2958,1.4876;-.5152,-2.6185,1.6393;-.0307,-2.1253,-1.3682;-.3587,-2.7201,-2.0499;-.0285,1.8346,-1.6805;.7324,1.2208,-1.5388;-1.1898,.6507,1.7407;-1.0907,1.5701,1.4219;-.2761,.3228,1.784;-1.8389,-.2178,-.8302;-1.6784,-.0118,.1154;-1.3799,.5062,-1.2882;-.7466,3.1645,.6008;-.4569,2.7696,-.2476;.0691,3.444,1.0271; 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 568 RIJ-ON(X) (HFX calculated with O(N)) on functions 568 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 80 Dim 152 ENuc 498.2058181072 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 3.385e-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 0.009 sec Total time needed 0.017 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" 127.99519999999998 AuxInfo=1/0/N:1;12;14;6;8;16;19;22/rA:24nOHHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;;;;s6;;s8;s6;s8;s4;s12;s5;s14;;s16;s16;;s19;s19;;s22;s22;/rC:1.901,.0039,-1.2082;1.889,-.0424,-.2328;1.3779,-.7724,-1.4684;-.754,-1.469,-1.2066;.1142,2.2494,-2.5366;1.4785,-.3655,1.5309;2.1537,-.3532,2.2168;.3366,-2.8243,1.2394;.1829,-2.7043,.2774;1.16,-1.2958,1.4876;-.5152,-2.6185,1.6393;-.0307,-2.1253,-1.3682;-.3587,-2.7201,-2.0499;-.0285,1.8346,-1.6805;.7324,1.2208,-1.5388;-1.1898,.6507,1.7407;-1.0907,1.5701,1.4219;-.2761,.3228,1.784;-1.8389,-.2178,-.8302;-1.6784,-.0118,.1154;-1.3799,.5062,-1.2882;-.7466,3.1645,.6008;-.4569,2.7696,-.2476;.0691,3.444,1.0271; 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 1744 GEPOL Volume 932.0706 GEPOL Surface-area 740.9814 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -610.30173799 498.20581811 -1108.50755610 -1833.82190674 725.31435064 -0.06381176 -1216.75740978 606.45567179 2.00634188 39.999979152882 39.999979152882 79.999958305765 -40.085914964937 -3.574147152863 -43.660062117800 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.2929 -530.2561 -530.2440 -530.1175 -530.0032 -529.9965 -529.9262 -529.7720 -30.5561 -30.3178 -30.2116 -30.0427 -29.9295 -29.7947 -29.6056 -29.4365 -16.2165 -16.1559 -16.1142 -15.8973 -15.8228 -15.6512 -15.5740 -15.4954 -13.3409 -12.9717 -12.6313 -12.4185 -12.2967 -12.0488 -11.8775 -11.4114 -10.1766 -10.1580 -10.1163 -10.0249 -9.9092 -9.9009 -9.8651 -9.7187 2.7898 4.0339 4.4281 4.9155 5.1588 5.9901 6.3746 7.0971 8.0662 8.2906 8.5002 8.8235 9.0785 9.3564 9.7085 9.7626 22.0473 22.6476 23.1197 23.4108 23.5732 23.8849 24.2961 24.8860 25.1199 25.2671 25.4596 26.0092 26.3244 26.8740 27.1048 27.3021 27.6850 28.2978 28.6650 29.0312 29.3934 29.6180 30.2842 30.5448 30.6935 31.1212 31.6451 32.2362 32.6397 32.8331 33.2106 33.5321 33.7633 34.1509 34.8415 36.0181 37.2456 37.9965 39.1341 39.9824 46.1124 47.5101 47.9985 48.1198 48.1908 48.2748 48.3905 48.4369 48.5065 48.5854 48.6229 48.7082 48.8091 48.8269 48.8670 48.8984 48.9858 49.2016 49.3380 49.3540 49.4211 50.0723 50.8191 51.5125 51.7032 53.3980 53.6002 53.7980 54.0626 54.6776 55.4289 55.6223 67.7166 68.2009 68.3633 68.7251 69.4556 69.7417 70.0861 70.4535 73.8551 73.9306 74.2005 74.3721 74.4685 74.8263 74.9775 75.1559 686.7147 688.5305 691.3707 693.0830 694.5720 694.8660 695.3135 696.3680 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 O H H H H O H O H H H O H O H O H H O H H O H H -0.929201 0.456087 0.450995 0.466621 0.468285 -0.896476 0.468406 -0.910534 0.462709 0.464808 0.458628 -0.904306 0.467446 -0.902521 0.466359 -0.943580 0.445683 0.444655 -0.934859 0.447811 0.450011 -0.914809 0.461304 0.456479 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O H H H H O H O H H H O H O H O H H O H H O H H 8.9292 0.5439 0.5490 0.5334 0.5317 8.8965 0.5316 8.9105 0.5373 0.5352 0.5414 8.9043 0.5326 8.9025 0.5336 8.9436 0.5543 0.5553 8.9349 0.5522 0.5500 8.9148 0.5387 0.5435 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9292 0.4561 0.4510 0.4666 0.4683 -0.8965 0.4684 -0.9105 0.4627 0.4648 0.4586 -0.9043 0.4674 -0.9025 0.4664 -0.9436 0.4457 0.4447 -0.9349 0.4478 0.4500 -0.9148 0.4613 0.4565 1.6182 0.8142 0.8142 0.8082 0.7661 1.6841 0.7661 1.6337 0.8101 0.8074 0.7749 1.6755 0.7672 1.6758 0.8091 1.5906 0.8286 0.8244 1.6088 0.8279 0.8162 1.6224 0.8109 0.7762 1.6182 0.8142 0.8142 0.8082 0.7661 1.6841 0.7661 1.6337 0.8101 0.8074 0.7749 1.6755 0.7672 1.6758 0.8091 1.5906 0.8286 0.8244 1.6088 0.8279 0.8162 1.6224 0.8109 0.7762 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.6906 0.7127 0.1714 0.1256 0.1019 0.6278 0.1747 0.7637 0.7642 0.6436 0.1150 0.6667 0.1613 0.7739 0.1436 0.7646 0.6339 0.1064 0.1346 0.6858 0.7072 0.1525 0.1435 0.6777 0.7090 0.6734 0.7772 0 1 0 2 0 14 1 5 2 11 3 11 3 18 4 13 5 6 5 9 5 17 7 8 7 9 7 10 8 11 11 12 13 14 13 20 13 22 15 16 15 17 15 19 16 21 18 19 18 20 21 22 21 23 -0.009227713 -610.240177627960 1.17061 0.20802 1.37864 -0.12154 -0.10907 -0.23061 -0.53999 -0.12435 -0.66434 1.54764 3.93378 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 O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 127.99519999999998 AuxInfo=1/0/N:1;12;14;6;8;16;19;22/rA:24nOHHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;;;;s6;;s8;s6;s8;s4;s12;s5;s14;;s16;s16;;s19;s19;;s22;s22;/rC:1.9023,.0011,-1.2058;1.8853,-.0466,-.23;1.3744,-.7727,-1.464;-.772,-1.4657,-1.2023;.1231,2.2452,-2.5349;1.4598,-.3599,1.5297;2.1238,-.3411,2.2246;.3783,-2.8293,1.2304;.1996,-2.7022,.2742;1.1458,-1.2921,1.4848;-.4786,-2.6835,1.6508;-.05,-2.1233,-1.3634;-.3791,-2.7199,-2.0415;-.0242,1.8325,-1.6792;.7361,1.2188,-1.534;-1.192,.6576,1.7341;-1.0863,1.5778,1.4172;-.276,.3294,1.7829;-1.8435,-.2055,-.835;-1.6729,.0057,.1066;-1.3775,.5089,-1.3019;-.7441,3.1691,.6016;-.4555,2.7736,-.2456;.0743,3.4386,1.0264; 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 568 RIJ-ON(X) (HFX calculated with O(N)) on functions 568 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 80 Dim 152 ENuc 498.4519644805 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 3.360e-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 0.010 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" 127.99519999999998 AuxInfo=1/0/N:1;12;14;6;8;16;19;22/rA:24nOHHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;;;;s6;;s8;s6;s8;s4;s12;s5;s14;;s16;s16;;s19;s19;;s22;s22;/rC:1.9023,.0011,-1.2058;1.8853,-.0466,-.23;1.3744,-.7727,-1.464;-.772,-1.4657,-1.2023;.1231,2.2452,-2.5349;1.4598,-.3599,1.5297;2.1238,-.3411,2.2246;.3783,-2.8293,1.2304;.1996,-2.7022,.2742;1.1458,-1.2921,1.4848;-.4786,-2.6835,1.6508;-.05,-2.1233,-1.3634;-.3791,-2.7199,-2.0415;-.0242,1.8325,-1.6792;.7361,1.2188,-1.534;-1.192,.6576,1.7341;-1.0863,1.5778,1.4172;-.276,.3294,1.7829;-1.8435,-.2055,-.835;-1.6729,.0057,.1066;-1.3775,.5089,-1.3019;-.7441,3.1691,.6016;-.4555,2.7736,-.2456;.0743,3.4386,1.0264; 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 1736 GEPOL Volume 930.7626 GEPOL Surface-area 739.6382 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -610.30201835 498.45196448 -1108.75398283 -1834.33527677 725.58129394 -0.06398671 -1216.76644145 606.46442310 2.00632782 39.999977427645 39.999977427645 79.999954855291 -40.087050318907 -3.574593697653 -43.661644016560 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.2932 -530.2538 -530.2372 -530.1200 -530.0235 -530.0014 -529.9219 -529.7413 -30.5632 -30.3275 -30.2175 -30.0511 -29.9281 -29.8044 -29.5989 -29.4198 -16.2286 -16.1541 -16.1134 -15.8981 -15.8235 -15.6408 -15.5744 -15.4649 -13.3516 -12.9926 -12.6313 -12.4267 -12.3073 -12.0459 -11.8835 -11.4130 -10.1731 -10.1567 -10.1150 -10.0265 -9.9159 -9.9054 -9.8631 -9.7004 2.8074 4.0381 4.4417 4.9369 5.1626 5.9781 6.3713 7.1133 8.0732 8.3206 8.5068 8.8493 9.1103 9.3932 9.7401 9.7908 22.0551 22.6118 23.1170 23.4159 23.5787 23.8641 24.2582 24.8568 25.0984 25.2788 25.4467 26.0247 26.3195 26.8765 27.0944 27.3393 27.7036 28.3183 28.6789 29.0525 29.3968 29.6259 30.3819 30.5474 30.7075 31.1571 31.6733 32.2701 32.6448 32.8394 33.2124 33.5514 33.7476 34.1855 34.8311 36.0098 37.2263 38.0170 39.1846 39.9907 46.1474 47.5523 47.9959 48.1140 48.1875 48.2631 48.3900 48.4437 48.4950 48.5724 48.6180 48.7062 48.8092 48.8285 48.8652 48.9007 48.9996 49.2128 49.3119 49.3571 49.4327 50.0578 50.8106 51.5084 51.7110 53.3739 53.5683 53.7906 54.0635 54.6529 55.4009 55.6014 67.7461 68.2320 68.4381 68.7463 69.5545 69.7921 70.1330 70.5763 73.8636 74.0212 74.2115 74.4104 74.5985 74.8441 74.9907 75.2163 686.7568 688.5622 691.4068 693.1009 694.7003 694.8904 695.3947 696.4224 -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 O H H H H O H O H H H O H O H O H H O H H O H H -0.928312 0.456197 0.450588 0.466739 0.468123 -0.897755 0.468353 -0.909958 0.463359 0.466051 0.459129 -0.904923 0.467299 -0.902431 0.466220 -0.944527 0.445262 0.444740 -0.935616 0.447442 0.450177 -0.914202 0.461293 0.456753 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O H H H H O H O H H H O H O H O H H O H H O H H 8.9283 0.5438 0.5494 0.5333 0.5319 8.8978 0.5316 8.9100 0.5366 0.5339 0.5409 8.9049 0.5327 8.9024 0.5338 8.9445 0.5547 0.5553 8.9356 0.5526 0.5498 8.9142 0.5387 0.5432 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9283 0.4562 0.4506 0.4667 0.4681 -0.8978 0.4684 -0.9100 0.4634 0.4661 0.4591 -0.9049 0.4673 -0.9024 0.4662 -0.9445 0.4453 0.4447 -0.9356 0.4474 0.4502 -0.9142 0.4613 0.4568 1.6194 0.8140 0.8142 0.8081 0.7662 1.6838 0.7661 1.6353 0.8094 0.8065 0.7743 1.6740 0.7673 1.6760 0.8093 1.5901 0.8288 0.8246 1.6079 0.8287 0.8161 1.6237 0.8109 0.7759 1.6194 0.8140 0.8142 0.8081 0.7662 1.6838 0.7661 1.6353 0.8094 0.8065 0.7743 1.6740 0.7673 1.6760 0.8093 1.5901 0.8288 0.8246 1.6079 0.8287 0.8161 1.6237 0.8109 0.7759 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.6902 0.7142 0.1717 0.1259 0.1005 0.6272 0.1755 0.7639 0.7643 0.6393 0.1180 0.6653 0.1646 0.7738 0.1441 0.7647 0.6338 0.1071 0.1339 0.6855 0.7048 0.1545 0.1442 0.6766 0.7084 0.6743 0.7771 0 1 0 2 0 14 1 5 2 11 3 11 3 18 4 13 5 6 5 9 5 17 7 8 7 9 7 10 8 11 11 12 13 14 13 20 13 22 15 16 15 17 15 19 16 21 18 19 18 20 21 22 21 23 -0.009229774 -610.240261848976 1.15837 0.21228 1.37064 -0.17490 -0.11492 -0.28982 -0.50923 -0.12071 -0.62994 1.53606 3.90435 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 O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 127.99519999999998 AuxInfo=1/0/N:1;12;14;6;8;16;19;22/rA:24nOHHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;;;;s6;;s8;s6;s8;s4;s12;s5;s14;;s16;s16;;s19;s19;;s22;s22;/rC:1.9021,-.0012,-1.2034;1.882,-.0471,-.2275;1.373,-.7739,-1.4619;-.7765,-1.4625,-1.1996;.1272,2.2445,-2.5359;1.4491,-.3585,1.5307;2.1091,-.3336,2.2299;.3967,-2.8349,1.227;.2093,-2.7058,.2722;1.1452,-1.2951,1.4815;-.4585,-2.7058,1.6538;-.0574,-2.1239,-1.3598;-.3895,-2.7209,-2.0365;-.0212,1.8329,-1.6796;.7376,1.2173,-1.5344;-1.1933,.6601,1.7311;-1.0875,1.5807,1.4153;-.2775,.3306,1.7754;-1.8447,-.1995,-.8379;-1.6799,.0127,.105;-1.3776,.5154,-1.3027;-.7413,3.1715,.6021;-.4543,2.7761,-.2459;.0788,3.4373,1.0271; 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 568 RIJ-ON(X) (HFX calculated with O(N)) on functions 568 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 80 Dim 152 ENuc 498.4904612866 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 3.354e-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 0.015 sec Total time needed 0.024 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" 127.99519999999998 AuxInfo=1/0/N:1;12;14;6;8;16;19;22/rA:24nOHHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;;;;s6;;s8;s6;s8;s4;s12;s5;s14;;s16;s16;;s19;s19;;s22;s22;/rC:1.9021,-.0012,-1.2034;1.882,-.0471,-.2275;1.373,-.7739,-1.4619;-.7765,-1.4625,-1.1996;.1272,2.2445,-2.5359;1.4491,-.3585,1.5307;2.1091,-.3336,2.2299;.3967,-2.8349,1.227;.2093,-2.7058,.2722;1.1452,-1.2951,1.4815;-.4585,-2.7058,1.6538;-.0574,-2.1239,-1.3598;-.3895,-2.7209,-2.0365;-.0212,1.8329,-1.6796;.7376,1.2173,-1.5344;-1.1933,.6601,1.7311;-1.0875,1.5807,1.4153;-.2775,.3306,1.7754;-1.8447,-.1995,-.8379;-1.6799,.0127,.105;-1.3776,.5154,-1.3027;-.7413,3.1715,.6021;-.4543,2.7761,-.2459;.0788,3.4373,1.0271; 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 1734 GEPOL Volume 930.3802 GEPOL Surface-area 739.3400 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -610.30214525 498.49046129 -1108.79260654 -1834.42425389 725.63164735 -0.06391560 -1216.76480363 606.46265838 2.00633095 39.999972110895 39.999972110895 79.999944221790 -40.086882148188 -3.574713720487 -43.661595868675 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.2824 -530.2526 -530.2280 -530.1359 -530.0165 -530.0107 -529.9166 -529.7457 -30.5618 -30.3267 -30.2083 -30.0504 -29.9308 -29.8021 -29.5960 -29.4150 -16.2256 -16.1484 -16.1081 -15.8953 -15.8298 -15.6413 -15.5715 -15.4685 -13.3521 -12.9984 -12.6333 -12.4290 -12.3073 -12.0402 -11.8802 -11.4096 -10.1702 -10.1547 -10.1110 -10.0298 -9.9142 -9.9053 -9.8606 -9.6980 2.8128 4.0368 4.4455 4.9437 5.1657 5.9707 6.3648 7.1302 8.0729 8.3223 8.5033 8.8633 9.1259 9.3954 9.7462 9.7997 22.0610 22.5987 23.1228 23.4202 23.5680 23.8585 24.2556 24.8471 25.0900 25.2752 25.4293 26.0248 26.3187 26.8683 27.0849 27.3384 27.6994 28.3265 28.6714 29.0488 29.3971 29.6314 30.4084 30.5677 30.7242 31.1634 31.6957 32.2647 32.6335 32.8410 33.2101 33.5483 33.7537 34.1998 34.8292 36.0131 37.2230 38.0245 39.1776 40.0068 46.1638 47.5549 47.9923 48.1149 48.1891 48.2679 48.3905 48.4529 48.4928 48.5748 48.6166 48.7049 48.8095 48.8277 48.8668 48.9033 48.9998 49.2140 49.3041 49.3565 49.4316 50.0576 50.8060 51.5035 51.7120 53.3697 53.5544 53.7905 54.0684 54.6440 55.3931 55.6123 67.7411 68.2477 68.4542 68.7265 69.5738 69.7884 70.1299 70.6529 73.8496 74.0377 74.2302 74.4051 74.6138 74.8818 74.9936 75.2355 686.7714 688.5671 691.4146 693.0986 694.7592 694.8912 695.3942 696.4321 -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 O H H H H O H O H H H O H O H O H H O H H O H H -0.928186 0.456283 0.450589 0.466656 0.468099 -0.897595 0.468259 -0.910301 0.463762 0.466414 0.459360 -0.904924 0.467201 -0.902388 0.466184 -0.945719 0.445225 0.445027 -0.935751 0.447499 0.450180 -0.913746 0.461172 0.456701 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O H H H H O H O H H H O H O H O H H O H H O H H 8.9282 0.5437 0.5494 0.5333 0.5319 8.8976 0.5317 8.9103 0.5362 0.5336 0.5406 8.9049 0.5328 8.9024 0.5338 8.9457 0.5548 0.5550 8.9358 0.5525 0.5498 8.9137 0.5388 0.5433 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9282 0.4563 0.4506 0.4667 0.4681 -0.8976 0.4683 -0.9103 0.4638 0.4664 0.4594 -0.9049 0.4672 -0.9024 0.4662 -0.9457 0.4452 0.4450 -0.9358 0.4475 0.4502 -0.9137 0.4612 0.4567 1.6195 0.8139 0.8141 0.8083 0.7662 1.6847 0.7662 1.6353 0.8090 0.8061 0.7740 1.6738 0.7674 1.6761 0.8093 1.5888 0.8289 0.8247 1.6079 0.8286 0.8162 1.6244 0.8109 0.7760 1.6195 0.8139 0.8141 0.8083 0.7662 1.6847 0.7662 1.6353 0.8090 0.8061 0.7740 1.6738 0.7674 1.6761 0.8093 1.5888 0.8289 0.8247 1.6079 0.8286 0.8162 1.6244 0.8109 0.7760 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.6900 0.7146 0.1717 0.1260 0.6271 0.1759 0.7639 0.7643 0.6380 0.1196 0.6645 0.1655 0.7737 0.1445 0.7648 0.6338 0.1074 0.1336 0.6854 0.7033 0.1547 0.1444 0.6763 0.7082 0.6746 0.7771 0 1 0 2 0 14 1 5 3 11 3 18 4 13 5 6 5 9 5 17 7 8 7 9 7 10 8 11 11 12 13 14 13 20 13 22 15 16 15 17 15 19 16 21 18 19 18 20 21 22 21 23 -0.009228684 -610.240308684477 1.14965 0.21441 1.36406 -0.18563 -0.11698 -0.30261 -0.50320 -0.12043 -0.62364 1.53008 3.88915 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 O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 127.99519999999998 AuxInfo=1/0/N:1;12;14;6;8;16;19;22/rA:24nOHHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;;;;s6;;s8;s6;s8;s4;s12;s5;s14;;s16;s16;;s19;s19;;s22;s22;/rC:1.8995,-.0033,-1.2011;1.8794,-.0479,-.2252;1.3723,-.7765,-1.461;-.7802,-1.4606,-1.1945;.1293,2.2454,-2.5381;1.4408,-.3591,1.5318;2.1009,-.3283,2.2315;.4091,-2.8437,1.2237;.2227,-2.7137,.2686;1.1407,-1.298,1.4872;-.4422,-2.7116,1.6492;-.0625,-2.1239,-1.3555;-.3968,-2.721,-2.0319;-.0196,1.8342,-1.6813;.7388,1.218,-1.5355;-1.1949,.6618,1.7284;-1.0895,1.5826,1.4139;-.2805,.3293,1.7679;-1.8479,-.1942,-.8395;-1.6835,.0141,.1052;-1.3783,.521,-1.3013;-.7381,3.1733,.6014;-.4499,2.7777,-.2466;.0813,3.4407,1.0285; 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 568 RIJ-ON(X) (HFX calculated with O(N)) on functions 568 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 80 Dim 152 ENuc 498.4729550303 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 3.363e-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 0.008 sec Total time needed 0.016 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" 127.99519999999998 AuxInfo=1/0/N:1;12;14;6;8;16;19;22/rA:24nOHHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;;;;s6;;s8;s6;s8;s4;s12;s5;s14;;s16;s16;;s19;s19;;s22;s22;/rC:1.8995,-.0033,-1.2011;1.8794,-.0479,-.2252;1.3723,-.7765,-1.461;-.7802,-1.4606,-1.1945;.1293,2.2454,-2.5381;1.4408,-.3591,1.5318;2.1009,-.3283,2.2315;.4091,-2.8437,1.2237;.2227,-2.7137,.2686;1.1407,-1.298,1.4872;-.4422,-2.7116,1.6492;-.0625,-2.1239,-1.3555;-.3968,-2.721,-2.0319;-.0196,1.8342,-1.6813;.7388,1.218,-1.5355;-1.1949,.6618,1.7284;-1.0895,1.5826,1.4139;-.2805,.3293,1.7679;-1.8479,-.1942,-.8395;-1.6835,.0141,.1052;-1.3783,.521,-1.3013;-.7381,3.1733,.6014;-.4499,2.7777,-.2466;.0813,3.4407,1.0285; 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 1737 GEPOL Volume 930.2875 GEPOL Surface-area 739.2797 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.4s -610.30220871 498.47295503 -1108.77516374 -1834.39079794 725.61563419 -0.06390850 -1216.76662687 606.46441815 2.00632814 39.999967489830 39.999967489830 79.999934979660 -40.087033675843 -3.574780373831 -43.661814049674 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.2858 -530.2522 -530.2282 -530.1505 -530.0136 -530.0125 -529.9080 -529.7416 -30.5637 -30.3294 -30.2015 -30.0467 -29.9418 -29.7975 -29.5973 -29.4104 -16.2205 -16.1431 -16.1055 -15.9035 -15.8437 -15.6499 -15.5674 -15.4781 -13.3509 -12.9991 -12.6392 -12.4303 -12.3047 -12.0339 -11.8783 -11.4057 -10.1683 -10.1533 -10.1084 -10.0438 -9.9131 -9.9024 -9.8551 -9.6953 2.8143 4.0357 4.4452 4.9492 5.1754 5.9714 6.3590 7.1417 8.0778 8.3182 8.4989 8.8684 9.1389 9.3903 9.7381 9.7997 22.0639 22.5910 23.1284 23.4239 23.5602 23.8557 24.2559 24.8528 25.0912 25.2662 25.4101 26.0200 26.3225 26.8564 27.0818 27.3293 27.6931 28.3256 28.6604 29.0369 29.3940 29.6326 30.4204 30.5837 30.7367 31.1631 31.7171 32.2566 32.6294 32.8426 33.2064 33.5395 33.7581 34.2031 34.8260 36.0182 37.2315 38.0257 39.1788 40.0301 46.1757 47.5519 47.9922 48.1177 48.1884 48.2743 48.3874 48.4579 48.4945 48.5773 48.6131 48.7043 48.8058 48.8223 48.8673 48.9074 48.9997 49.2104 49.3056 49.3562 49.4318 50.0538 50.8011 51.4929 51.6971 53.3660 53.5567 53.7870 54.0738 54.6374 55.3808 55.6214 67.7237 68.2823 68.4681 68.7152 69.5626 69.7703 70.1019 70.6925 73.8443 74.0160 74.2632 74.4140 74.6416 74.9167 74.9831 75.2019 686.7807 688.5599 691.4049 693.0916 694.7812 694.8770 695.3855 696.4361 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 O H H H H O H O H H H O H O H O H H O H H O H H -0.928133 0.456346 0.450635 0.466527 0.468139 -0.897491 0.468329 -0.910411 0.463858 0.466593 0.459249 -0.904889 0.467257 -0.902358 0.466220 -0.945984 0.445162 0.445157 -0.935883 0.447509 0.450091 -0.913837 0.461190 0.456722 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O H H H H O H O H H H O H O H O H H O H H O H H 8.9281 0.5437 0.5494 0.5335 0.5319 8.8975 0.5317 8.9104 0.5361 0.5334 0.5408 8.9049 0.5327 8.9024 0.5338 8.9460 0.5548 0.5548 8.9359 0.5525 0.5499 8.9138 0.5388 0.5433 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9281 0.4563 0.4506 0.4665 0.4681 -0.8975 0.4683 -0.9104 0.4639 0.4666 0.4592 -0.9049 0.4673 -0.9024 0.4662 -0.9460 0.4452 0.4452 -0.9359 0.4475 0.4501 -0.9138 0.4612 0.4567 1.6195 0.8139 0.8140 0.8085 0.7662 1.6852 0.7661 1.6352 0.8091 0.8058 0.7740 1.6739 0.7673 1.6762 0.8092 1.5886 0.8290 0.8248 1.6078 0.8286 0.8163 1.6242 0.8109 0.7760 1.6195 0.8139 0.8140 0.8085 0.7662 1.6852 0.7661 1.6352 0.8091 0.8058 0.7740 1.6739 0.7673 1.6762 0.8092 1.5886 0.8290 0.8248 1.6078 0.8286 0.8163 1.6242 0.8109 0.7760 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6899 0.7147 0.1716 0.1260 0.6271 0.1760 0.7639 0.7642 0.6376 0.1204 0.6643 0.1656 0.7737 0.1448 0.7647 0.6339 0.1075 0.1335 0.6856 0.7025 0.1550 0.1443 0.6760 0.7081 0.6746 0.7771 0 1 0 2 0 14 1 5 3 11 3 18 4 13 5 6 5 9 5 17 7 8 7 9 7 10 8 11 11 12 13 14 13 20 13 22 15 16 15 17 15 19 16 21 18 19 18 20 21 22 21 23 -0.009227534 -610.240332122657 1.15843 0.21681 1.37524 -0.18213 -0.11722 -0.29935 -0.49766 -0.12061 -0.61826 1.53725 3.90738 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 O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 127.99519999999998 AuxInfo=1/0/N:1;12;14;6;8;16;19;22/rA:24nOHHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;;;;s6;;s8;s6;s8;s4;s12;s5;s14;;s16;s16;;s19;s19;;s22;s22;/rC:1.8979,-.0051,-1.1985;1.8769,-.0483,-.2227;1.3706,-.7776,-1.4595;-.7833,-1.4592,-1.1927;.1313,2.246,-2.5395;1.4345,-.3563,1.5352;2.0951,-.3264,2.2344;.4221,-2.8462,1.2189;.2247,-2.7161,.2653;1.1392,-1.2968,1.4857;-.4293,-2.7311,1.6528;-.0663,-2.1236,-1.3529;-.4013,-2.7211,-2.0289;-.0181,1.835,-1.6825;.7399,1.2186,-1.5358;-1.1972,.6637,1.7256;-1.0908,1.5843,1.4116;-.2837,.3293,1.7667;-1.8503,-.1909,-.8402;-1.6843,.0167,.1047;-1.3796,.5235,-1.3025;-.7345,3.1757,.6006;-.4478,2.7798,-.2479;.0854,3.4423,1.0279; 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 568 RIJ-ON(X) (HFX calculated with O(N)) on functions 568 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 80 Dim 152 ENuc 498.4565035671 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 3.363e-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 0.010 sec Total time needed 0.018 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" 127.99519999999998 AuxInfo=1/0/N:1;12;14;6;8;16;19;22/rA:24nOHHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;;;;s6;;s8;s6;s8;s4;s12;s5;s14;;s16;s16;;s19;s19;;s22;s22;/rC:1.8979,-.0051,-1.1985;1.8769,-.0483,-.2227;1.3706,-.7776,-1.4595;-.7833,-1.4592,-1.1927;.1313,2.246,-2.5395;1.4345,-.3563,1.5352;2.0951,-.3264,2.2344;.4221,-2.8462,1.2189;.2247,-2.7161,.2653;1.1392,-1.2968,1.4857;-.4293,-2.7311,1.6528;-.0663,-2.1236,-1.3529;-.4013,-2.7211,-2.0289;-.0181,1.835,-1.6825;.7399,1.2186,-1.5358;-1.1972,.6637,1.7256;-1.0908,1.5843,1.4116;-.2837,.3293,1.7667;-1.8503,-.1909,-.8402;-1.6843,.0167,.1047;-1.3796,.5235,-1.3025;-.7345,3.1757,.6006;-.4478,2.7798,-.2479;.0854,3.4423,1.0279; 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 1737 GEPOL Volume 930.2494 GEPOL Surface-area 739.2470 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -610.30226669 498.45650357 -1108.75877026 -1834.37456515 725.61579489 -0.06394077 -1216.75807921 606.45581252 2.00634251 39.999963045122 39.999963045122 79.999926090244 -40.086245154794 -3.574799635200 -43.661044789994 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.2896 -530.2544 -530.2348 -530.1197 -530.0190 -530.0084 -529.9131 -529.7346 -30.5591 -30.3225 -30.2021 -30.0447 -29.9285 -29.7949 -29.5919 -29.4078 -16.2166 -16.1424 -16.1053 -15.8971 -15.8351 -15.6527 -15.5668 -15.4818 -13.3467 -13.0021 -12.6354 -12.4233 -12.3035 -12.0293 -11.8739 -11.4013 -10.1670 -10.1534 -10.1096 -10.0286 -9.9127 -9.9030 -9.8546 -9.6924 2.8176 4.0327 4.4458 4.9510 5.1727 5.9630 6.3550 7.1440 8.0731 8.3241 8.4998 8.8736 9.1445 9.3953 9.7366 9.8060 22.0704 22.5866 23.1347 23.4231 23.5597 23.8565 24.2565 24.8509 25.0827 25.2650 25.4087 26.0149 26.3179 26.8529 27.0717 27.3309 27.6873 28.3270 28.6607 29.0350 29.3938 29.6252 30.4227 30.5923 30.7447 31.1620 31.7157 32.2547 32.6172 32.8511 33.2077 33.5350 33.7494 34.2063 34.8258 36.0071 37.2241 38.0281 39.1804 40.0282 46.1815 47.5606 48.0007 48.1185 48.1904 48.2767 48.3898 48.4610 48.4963 48.5814 48.6180 48.7038 48.8046 48.8321 48.8679 48.9094 48.9995 49.2094 49.3117 49.3576 49.4330 50.0573 50.8110 51.4965 51.6994 53.3632 53.5508 53.7813 54.0677 54.6337 55.3680 55.6195 67.7171 68.2806 68.4750 68.7045 69.5723 69.7653 70.0912 70.7206 73.8394 73.9962 74.2737 74.4183 74.6657 74.9197 74.9835 75.1929 686.7862 688.5628 691.4029 693.0947 694.8020 694.8721 695.4039 696.4385 -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 O H H H H O H O H H H O H O H O H H O H H O H H -0.928032 0.456318 0.450738 0.466499 0.468144 -0.897785 0.468364 -0.910172 0.463966 0.466521 0.459306 -0.904895 0.467293 -0.902338 0.466262 -0.946382 0.445145 0.445664 -0.936141 0.447640 0.449970 -0.913970 0.461143 0.456740 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O H H H H O H O H H H O H O H O H H O H H O H H 8.9280 0.5437 0.5493 0.5335 0.5319 8.8978 0.5316 8.9102 0.5360 0.5335 0.5407 8.9049 0.5327 8.9023 0.5337 8.9464 0.5549 0.5543 8.9361 0.5524 0.5500 8.9140 0.5389 0.5433 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9280 0.4563 0.4507 0.4665 0.4681 -0.8978 0.4684 -0.9102 0.4640 0.4665 0.4593 -0.9049 0.4673 -0.9023 0.4663 -0.9464 0.4451 0.4457 -0.9361 0.4476 0.4500 -0.9140 0.4611 0.4567 1.6195 0.8139 0.8138 0.8086 0.7662 1.6850 0.7661 1.6359 0.8088 0.8060 0.7739 1.6739 0.7673 1.6762 0.8091 1.5884 0.8290 0.8245 1.6076 0.8284 0.8165 1.6238 0.8109 0.7760 1.6195 0.8139 0.8138 0.8086 0.7662 1.6850 0.7661 1.6359 0.8088 0.8060 0.7739 1.6739 0.7673 1.6762 0.8091 1.5884 0.8290 0.8245 1.6076 0.8284 0.8165 1.6238 0.8109 0.7760 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.6900 0.7149 0.1713 0.1259 0.6270 0.1762 0.7638 0.7641 0.6367 0.1212 0.6638 0.1667 0.7737 0.1452 0.7646 0.6340 0.1074 0.1335 0.6858 0.7014 0.1557 0.1440 0.6753 0.7083 0.6746 0.7770 0 1 0 2 0 14 1 5 3 11 3 18 4 13 5 6 5 9 5 17 7 8 7 9 7 10 8 11 11 12 13 14 13 20 13 22 15 16 15 17 15 19 16 21 18 19 18 20 21 22 21 23 -0.009224385 -610.240353759464 1.15428 0.21805 1.37233 -0.20063 -0.12003 -0.32066 -0.49337 -0.12037 -0.61374 1.53714 3.90709 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 O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 127.99519999999998 AuxInfo=1/0/N:1;12;14;6;8;16;19;22/rA:24nOHHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;;;;s6;;s8;s6;s8;s4;s12;s5;s14;;s16;s16;;s19;s19;;s22;s22;/rC:1.8964,-.0063,-1.1969;1.8725,-.0467,-.2212;1.3685,-.7785,-1.458;-.7841,-1.4576,-1.1903;.1327,2.2472,-2.541;1.429,-.3576,1.5367;2.0868,-.3216,2.2387;.4309,-2.8507,1.2166;.2335,-2.716,.2636;1.1444,-1.3014,1.4842;-.4218,-2.7433,1.6516;-.0691,-2.1241,-1.3505;-.407,-2.7215,-2.025;-.0166,1.8372,-1.6837;.7394,1.2183,-1.5376;-1.1998,.6651,1.7234;-1.0907,1.5861,1.412;-.2874,.3267,1.7629;-1.8513,-.1891,-.8401;-1.6894,.0203,.1052;-1.3795,.5249,-1.3016;-.731,3.1785,.5986;-.4433,2.7819,-.2491;.0878,3.4446,1.0276; 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 568 RIJ-ON(X) (HFX calculated with O(N)) on functions 568 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 80 Dim 152 ENuc 498.4101980723 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 3.356e-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 0.015 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 127.99519999999998 AuxInfo=1/0/N:1;12;14;6;8;16;19;22/rA:24nOHHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;;;;s6;;s8;s6;s8;s4;s12;s5;s14;;s16;s16;;s19;s19;;s22;s22;/rC:1.8964,-.0063,-1.1969;1.8725,-.0467,-.2212;1.3685,-.7785,-1.458;-.7841,-1.4576,-1.1903;.1327,2.2472,-2.541;1.429,-.3576,1.5367;2.0868,-.3216,2.2387;.4309,-2.8507,1.2166;.2335,-2.716,.2636;1.1444,-1.3014,1.4842;-.4218,-2.7433,1.6516;-.0691,-2.1241,-1.3505;-.407,-2.7215,-2.025;-.0166,1.8372,-1.6837;.7394,1.2183,-1.5376;-1.1998,.6651,1.7234;-1.0907,1.5861,1.412;-.2874,.3267,1.7629;-1.8513,-.1891,-.8401;-1.6894,.0203,.1052;-1.3795,.5249,-1.3016;-.731,3.1785,.5986;-.4433,2.7819,-.2491;.0878,3.4446,1.0276; 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 1740 GEPOL Volume 930.2668 GEPOL Surface-area 739.3464 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -610.30228702 498.41019807 -1108.71248510 -1834.28580933 725.57332424 -0.06392514 -1216.75944835 606.45716132 2.00634031 39.999962040898 39.999962040898 79.999924081795 -40.086387367435 -3.574830357326 -43.661217724761 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.2898 -530.2546 -530.2363 -530.1269 -530.0150 -530.0098 -529.9117 -529.7353 -30.5596 -30.3224 -30.2030 -30.0440 -29.9272 -29.7949 -29.5916 -29.4068 -16.2179 -16.1438 -16.1058 -15.8987 -15.8370 -15.6546 -15.5652 -15.4877 -13.3473 -13.0026 -12.6383 -12.4223 -12.3011 -12.0266 -11.8711 -11.4001 -10.1690 -10.1541 -10.1105 -10.0260 -9.9136 -9.9024 -9.8555 -9.6905 2.8184 4.0315 4.4472 4.9521 5.1712 5.9577 6.3529 7.1448 8.0751 8.3249 8.5038 8.8758 9.1459 9.3999 9.7434 9.8070 22.0724 22.5844 23.1394 23.4220 23.5570 23.8589 24.2638 24.8460 25.0801 25.2611 25.4032 26.0150 26.3153 26.8485 27.0702 27.3263 27.6854 28.3260 28.6526 29.0293 29.3910 29.6136 30.4151 30.6001 30.7557 31.1520 31.7389 32.2585 32.6138 32.8522 33.2060 33.5226 33.7560 34.2120 34.8183 36.0094 37.2170 38.0321 39.1738 40.0386 46.1836 47.5644 48.0009 48.1148 48.1932 48.2768 48.3941 48.4624 48.4951 48.5837 48.6180 48.7022 48.8034 48.8307 48.8684 48.9098 48.9993 49.2091 49.3091 49.3573 49.4299 50.0620 50.8110 51.4938 51.7072 53.3645 53.5453 53.7833 54.0742 54.6308 55.3576 55.6269 67.7165 68.2571 68.4774 68.7237 69.5706 69.7712 70.0926 70.7348 73.8444 74.0223 74.2841 74.4306 74.6477 74.9200 74.9903 75.2241 686.7903 688.5696 691.3974 693.1069 694.8071 694.8776 695.3972 696.4395 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 O H H H H O H O H H H O H O H O H H O H H O H H -0.927980 0.456322 0.450828 0.466516 0.468157 -0.897723 0.468374 -0.910665 0.464209 0.466638 0.459443 -0.904929 0.467339 -0.902355 0.466281 -0.946413 0.445078 0.445893 -0.936211 0.447776 0.449824 -0.914154 0.461092 0.456659 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O H H H H O H O H H H O H O H O H H O H H O H H 8.9280 0.5437 0.5492 0.5335 0.5318 8.8977 0.5316 8.9107 0.5358 0.5334 0.5406 8.9049 0.5327 8.9024 0.5337 8.9464 0.5549 0.5541 8.9362 0.5522 0.5502 8.9142 0.5389 0.5433 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9280 0.4563 0.4508 0.4665 0.4682 -0.8977 0.4684 -0.9107 0.4642 0.4666 0.4594 -0.9049 0.4673 -0.9024 0.4663 -0.9464 0.4451 0.4459 -0.9362 0.4478 0.4498 -0.9142 0.4611 0.4567 1.6195 0.8139 0.8137 0.8086 0.7662 1.6852 0.7661 1.6353 0.8086 0.8058 0.7738 1.6739 0.7672 1.6760 0.8091 1.5886 0.8290 0.8245 1.6076 0.8284 0.8165 1.6234 0.8110 0.7760 1.6195 0.8139 0.8137 0.8086 0.7662 1.6852 0.7661 1.6353 0.8086 0.8058 0.7738 1.6739 0.7672 1.6760 0.8091 1.5886 0.8290 0.8245 1.6076 0.8284 0.8165 1.6234 0.8110 0.7760 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.6901 0.7149 0.1712 0.1257 0.6269 0.1764 0.7638 0.7641 0.6364 0.1218 0.6632 0.1668 0.7736 0.1455 0.7646 0.6341 0.1072 0.1336 0.6863 0.7007 0.1561 0.1435 0.6748 0.7086 0.6746 0.7771 0 1 0 2 0 14 1 5 3 11 3 18 4 13 5 6 5 9 5 17 7 8 7 9 7 10 8 11 11 12 13 14 13 20 13 22 15 16 15 17 15 19 16 21 18 19 18 20 21 22 21 23 -0.009221958 -610.240367646577 1.15325 0.21858 1.37183 -0.20165 -0.12211 -0.32376 -0.48771 -0.11985 -0.60756 1.53488 3.90136 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 O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 127.99519999999998 AuxInfo=1/0/N:1;12;14;6;8;16;19;22/rA:24nOHHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;;;;s6;;s8;s6;s8;s4;s12;s5;s14;;s16;s16;;s19;s19;;s22;s22;/rC:1.8964,-.0063,-1.1969;1.8725,-.0467,-.2212;1.3685,-.7785,-1.458;-.7841,-1.4576,-1.1903;.1327,2.2472,-2.541;1.429,-.3576,1.5367;2.0868,-.3216,2.2387;.4309,-2.8507,1.2166;.2335,-2.716,.2636;1.1444,-1.3014,1.4842;-.4218,-2.7433,1.6516;-.0691,-2.1241,-1.3505;-.407,-2.7215,-2.025;-.0166,1.8372,-1.6837;.7394,1.2183,-1.5376;-1.1998,.6651,1.7234;-1.0907,1.5861,1.412;-.2874,.3267,1.7629;-1.8513,-.1891,-.8401;-1.6894,.0203,.1052;-1.3795,.5249,-1.3016;-.731,3.1785,.5986;-.4433,2.7819,-.2491;.0878,3.4446,1.0276; 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 568 RIJ-ON(X) (HFX calculated with O(N)) on functions 568 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 80 Dim 152 ENuc 498.4101980723 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 3.356e-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 0.009 sec Total time needed 0.017 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" 127.99519999999998 AuxInfo=1/0/N:1;12;14;6;8;16;19;22/rA:24nOHHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;;;;s6;;s8;s6;s8;s4;s12;s5;s14;;s16;s16;;s19;s19;;s22;s22;/rC:1.8964,-.0063,-1.1969;1.8725,-.0467,-.2212;1.3685,-.7785,-1.458;-.7841,-1.4576,-1.1903;.1327,2.2472,-2.541;1.429,-.3576,1.5367;2.0868,-.3216,2.2387;.4309,-2.8507,1.2166;.2335,-2.716,.2636;1.1444,-1.3014,1.4842;-.4218,-2.7433,1.6516;-.0691,-2.1241,-1.3505;-.407,-2.7215,-2.025;-.0166,1.8372,-1.6837;.7394,1.2183,-1.5376;-1.1998,.6651,1.7234;-1.0907,1.5861,1.412;-.2874,.3267,1.7629;-1.8513,-.1891,-.8401;-1.6894,.0203,.1052;-1.3795,.5249,-1.3016;-.731,3.1785,.5986;-.4433,2.7819,-.2491;.0878,3.4446,1.0276; 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 1740 GEPOL Volume 930.2668 GEPOL Surface-area 739.3464 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -610.30228092 498.41019807 -1108.71247900 -1834.28538874 725.57290975 -0.06392563 -1216.75900873 606.45672781 2.00634102 39.999962040925 39.999962040925 79.999924081850 -40.086375807522 -3.574829977215 -43.661205784738 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.2913 -530.2538 -530.2342 -530.1271 -530.0140 -530.0094 -529.9119 -529.7354 -30.5596 -30.3223 -30.2029 -30.0437 -29.9274 -29.7945 -29.5917 -29.4067 -16.2180 -16.1436 -16.1058 -15.8985 -15.8370 -15.6546 -15.5652 -15.4879 -13.3472 -13.0027 -12.6381 -12.4222 -12.3011 -12.0265 -11.8709 -11.4000 -10.1691 -10.1539 -10.1102 -10.0265 -9.9134 -9.9021 -9.8552 -9.6906 2.8184 4.0315 4.4472 4.9522 5.1712 5.9577 6.3531 7.1447 8.0753 8.3251 8.5040 8.8755 9.1458 9.3998 9.7436 9.8071 22.0725 22.5841 23.1393 23.4221 23.5569 23.8591 24.2638 24.8458 25.0801 25.2612 25.4031 26.0152 26.3150 26.8486 27.0702 27.3263 27.6855 28.3261 28.6525 29.0292 29.3912 29.6138 30.4151 30.6000 30.7554 31.1522 31.7388 32.2586 32.6140 32.8522 33.2062 33.5227 33.7559 34.2120 34.8185 36.0093 37.2169 38.0322 39.1739 40.0387 46.1837 47.5644 48.0009 48.1149 48.1929 48.2771 48.3938 48.4627 48.4954 48.5838 48.6180 48.7024 48.8035 48.8306 48.8687 48.9098 48.9995 49.2092 49.3089 49.3575 49.4300 50.0621 50.8109 51.4940 51.7073 53.3645 53.5453 53.7835 54.0743 54.6309 55.3575 55.6271 67.7165 68.2569 68.4774 68.7241 69.5704 69.7713 70.0930 70.7347 73.8445 74.0221 74.2842 74.4306 74.6472 74.9201 74.9904 75.2244 686.7907 688.5694 691.3979 693.1074 694.8068 694.8783 695.3973 696.4397 -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 O H H H H O H O H H H O H O H O H H O H H O H H -0.927972 0.456325 0.450828 0.466510 0.468153 -0.897735 0.468386 -0.910675 0.464219 0.466639 0.459439 -0.904900 0.467325 -0.902348 0.466282 -0.946425 0.445066 0.445916 -0.936225 0.447791 0.449812 -0.914143 0.461079 0.456652 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O H H H H O H O H H H O H O H O H H O H H O H H 8.9280 0.5437 0.5492 0.5335 0.5318 8.8977 0.5316 8.9107 0.5358 0.5334 0.5406 8.9049 0.5327 8.9023 0.5337 8.9464 0.5549 0.5541 8.9362 0.5522 0.5502 8.9141 0.5389 0.5433 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9280 0.4563 0.4508 0.4665 0.4682 -0.8977 0.4684 -0.9107 0.4642 0.4666 0.4594 -0.9049 0.4673 -0.9023 0.4663 -0.9464 0.4451 0.4459 -0.9362 0.4478 0.4498 -0.9141 0.4611 0.4567 1.6195 0.8139 0.8137 0.8086 0.7662 1.6852 0.7660 1.6353 0.8086 0.8058 0.7738 1.6740 0.7672 1.6760 0.8091 1.5886 0.8290 0.8244 1.6076 0.8284 0.8166 1.6234 0.8110 0.7760 1.6195 0.8139 0.8137 0.8086 0.7662 1.6852 0.7660 1.6353 0.8086 0.8058 0.7738 1.6740 0.7672 1.6760 0.8091 1.5886 0.8290 0.8244 1.6076 0.8284 0.8166 1.6234 0.8110 0.7760 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6901 0.7149 0.1712 0.1257 0.6269 0.1764 0.7638 0.7641 0.6364 0.1218 0.6631 0.1669 0.7736 0.1455 0.7646 0.6341 0.1072 0.1336 0.6863 0.7006 0.1561 0.1435 0.6747 0.7086 0.6746 0.7771 0 1 0 2 0 14 1 5 3 11 3 18 4 13 5 6 5 9 5 17 7 8 7 9 7 10 8 11 11 12 13 14 13 20 13 22 15 16 15 17 15 19 16 21 18 19 18 20 21 22 21 23 -0.009221958 -610.240361547345 1.15325 0.21877 1.37201 -0.20165 -0.12206 -0.32371 -0.48771 -0.11980 -0.60752 1.53502 3.90172