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:.1541,-2.4248,-.8047;.4625,-2.5229,.1331;-.0359,-3.3152,-1.1192;1.8822,.2379,-1.1809;1.4769,-1.6366,-1.5823;-1.8356,.0604,.8435;-1.8561,-.6193,-.7509;-2.6767,-.9966,-1.0833;1.6056,1.0837,-.6615;1.4261,.8037,.2969;-1.1813,-1.3352,-.8003;.6768,1.3902,-1.0534;2.1958,-1.0451,-1.9081;2.0007,-.9033,-2.8425;1.0473,-2.4777,1.7145;1.9641,-2.7657,1.6469;-1.6424,.554,1.6739;-2.138,.116,2.3752;1.0103,.3009,1.7264;1.3918,.8246,2.4402;.0273,.4189,1.7919;-1.5481,3.142,.6244;-1.676,2.3218,1.1361;-2.4411,3.474,.4725;-.6358,1.7509,-1.5266;-1.1389,.9183,-1.4079;-.9898,2.3439,-.8208;1.1027,-1.5089,1.8309; 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 632.7268991457 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 2.444e-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 0.017 sec Total time needed 0.035 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:.1541,-2.4248,-.8047;.4625,-2.5229,.1331;-.0359,-3.3152,-1.1192;1.8822,.2379,-1.1809;1.4769,-1.6366,-1.5823;-1.8356,.0604,.8435;-1.8561,-.6193,-.7509;-2.6767,-.9966,-1.0833;1.6056,1.0837,-.6615;1.4261,.8037,.2969;-1.1813,-1.3352,-.8003;.6768,1.3902,-1.0534;2.1958,-1.0451,-1.9081;2.0007,-.9033,-2.8425;1.0473,-2.4777,1.7145;1.9641,-2.7657,1.6469;-1.6424,.554,1.6739;-2.138,.116,2.3752;1.0103,.3009,1.7264;1.3918,.8246,2.4402;.0273,.4189,1.7919;-1.5481,3.142,.6244;-1.676,2.3218,1.1361;-2.4411,3.474,.4725;-.6358,1.7509,-1.5266;-1.1389,.9183,-1.4079;-.9898,2.3439,-.8208;1.1027,-1.5089,1.8309; 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 1994 GEPOL Volume 1042.8984 GEPOL Surface-area 821.8939 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -687.05279855 632.72689915 -1319.77969769 -2192.96658696 873.18688927 -0.14202937 -1369.64831570 682.59551715 2.00652990 44.999885177904 44.999885177904 89.999770355808 -45.132251073398 -4.031114448843 -49.163365522241 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 -531.4521 -530.8239 -530.6184 -530.6063 -530.5935 -530.5364 -530.4211 -530.3337 -530.2954 -31.9465 -30.8930 -30.7673 -30.6676 -30.4270 -30.3202 -30.1473 -30.0141 -29.9222 -17.1601 -17.0318 -16.7533 -16.5154 -16.4326 -16.3256 -16.2072 -16.1513 -15.9976 -15.9288 -13.7134 -13.5256 -13.3435 -12.6939 -12.6329 -12.5390 -12.1978 -12.1187 -11.7101 -10.7065 -10.5133 -10.4956 -10.4609 -10.3602 -10.3272 -10.2023 -10.1502 2.6114 3.7876 4.1662 4.4996 4.7967 5.0720 5.2813 6.1477 7.2751 7.5130 7.7617 8.1090 8.4797 9.0289 9.1682 9.3041 9.6595 9.9224 10.2420 20.8974 21.2020 21.2900 22.4930 23.0809 23.2375 23.2645 23.9928 24.1189 24.2069 24.9059 25.3602 25.7323 26.0819 26.1072 26.4192 26.4673 26.8547 27.3395 27.5974 27.9478 28.1052 28.7852 29.0946 29.5135 29.9246 30.8930 31.1019 31.2118 31.5522 31.6983 31.9578 32.3118 32.5390 32.7218 33.0915 33.4655 33.5998 34.5677 34.9525 35.6171 36.2620 36.4237 38.2605 38.8920 39.8749 46.5869 46.7185 47.1095 47.4441 47.6330 47.7216 47.8666 47.9259 47.9981 48.0548 48.1398 48.1871 48.2042 48.2568 48.3459 48.4234 48.4515 48.4913 48.5476 48.6584 48.8067 49.0342 49.2565 49.5812 49.8207 50.5175 51.8570 52.1688 52.4549 52.7875 53.3323 53.4973 53.8111 54.2038 54.8317 67.4254 67.8891 68.3506 68.9136 69.2477 69.7028 69.8538 70.4803 72.5017 72.9567 73.2249 73.6035 73.7334 74.4932 75.0369 75.2120 75.5167 78.0195 79.0539 687.5736 688.5759 689.5253 692.6538 694.0437 695.3089 695.7176 696.0263 698.3239 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 -0.893445 0.478320 0.477183 0.503510 0.478046 0.480797 -0.894227 0.475632 -0.904987 0.506400 0.481173 0.502032 -0.900023 0.474768 -0.902695 0.465598 -0.892184 0.478428 -0.891392 0.483750 0.489141 -0.901669 0.465092 0.464514 -0.929645 0.469751 0.466660 0.469470 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 8.8934 0.5217 0.5228 0.4965 0.5220 0.5192 8.8942 0.5244 8.9050 0.4936 0.5188 0.4980 8.9000 0.5252 8.9027 0.5344 8.8922 0.5216 8.8914 0.5162 0.5109 8.9017 0.5349 0.5355 8.9296 0.5302 0.5333 0.5305 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 -0.8934 0.4783 0.4772 0.5035 0.4780 0.4808 -0.8942 0.4756 -0.9050 0.5064 0.4812 0.5020 -0.9000 0.4748 -0.9027 0.4656 -0.8922 0.4784 -0.8914 0.4838 0.4891 -0.9017 0.4651 0.4645 -0.9296 0.4698 0.4667 0.4695 1.7084 0.7949 0.7576 0.7741 0.7941 0.7885 1.7011 0.7595 1.6793 0.7708 0.7895 0.7726 1.6711 0.7598 1.6501 0.7680 1.7047 0.7573 1.7210 0.7518 0.7814 1.6476 0.8015 0.7693 1.6430 0.8010 0.8096 0.7976 1.7084 0.7949 0.7576 0.7741 0.7941 0.7885 1.7011 0.7595 1.6793 0.7708 0.7895 0.7726 1.6711 0.7598 1.6501 0.7680 1.7047 0.7573 1.7210 0.7518 0.7814 1.6476 0.8015 0.7693 1.6430 0.8010 0.8096 0.7976 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6174 0.7558 0.1478 0.1470 0.1758 0.5398 0.2352 0.6436 0.1444 0.6389 0.7574 0.6389 0.1246 0.5719 0.5046 0.1965 0.2680 0.7599 0.7690 0.6777 0.7546 0.1630 0.1114 0.7496 0.6138 0.1196 0.6879 0.7706 0.1622 0.6737 0.6482 0 1 0 2 0 4 0 10 1 14 3 8 3 12 4 12 5 6 5 16 6 7 6 10 6 25 8 9 8 11 9 18 11 24 12 13 14 15 14 27 16 17 16 20 16 22 18 19 18 20 18 27 21 22 21 23 21 26 24 25 24 26 -0.011319743 -686.980209733228 -1.98598 0.43908 -1.54690 -2.17840 0.06041 -2.11799 0.73812 -0.13246 0.60566 2.69177 6.84193 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:.1552,-2.4241,-.8054;.4619,-2.5236,.1327;-.037,-3.3138,-1.1202;1.8829,.2366,-1.1791;1.4788,-1.6379,-1.5812;-1.8329,.0615,.844;-1.8554,-.6177,-.7514;-2.6765,-.9953,-1.0824;1.6024,1.0828,-.6615;1.4238,.8035,.2974;-1.1806,-1.3335,-.8011;.6732,1.3875,-1.054;2.1965,-1.045,-1.9075;1.9994,-.9018,-2.8402;1.048,-2.48,1.7134;1.964,-2.7684,1.6461;-1.6393,.5552,1.6742;-2.1384,.1209,2.3738;1.0128,.2992,1.7277;1.3959,.8224,2.4408;.0301,.4178,1.7945;-1.5518,3.1458,.6253;-1.6749,2.3236,1.1344;-2.4454,3.464,.4609;-.6375,1.7532,-1.5249;-1.1425,.9217,-1.406;-.9886,2.3469,-.8181;1.1044,-1.5116,1.8315; 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 632.7290544585 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 2.440e-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 0.048 sec Total time needed 0.054 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:.1552,-2.4241,-.8054;.4619,-2.5236,.1327;-.037,-3.3138,-1.1202;1.8829,.2366,-1.1791;1.4788,-1.6379,-1.5812;-1.8329,.0615,.844;-1.8554,-.6177,-.7514;-2.6765,-.9953,-1.0824;1.6024,1.0828,-.6615;1.4238,.8035,.2974;-1.1806,-1.3335,-.8011;.6732,1.3875,-1.054;2.1965,-1.045,-1.9075;1.9994,-.9018,-2.8402;1.048,-2.48,1.7134;1.964,-2.7684,1.6461;-1.6393,.5552,1.6742;-2.1384,.1209,2.3738;1.0128,.2992,1.7277;1.3959,.8224,2.4408;.0301,.4178,1.7945;-1.5518,3.1458,.6253;-1.6749,2.3236,1.1344;-2.4454,3.464,.4609;-.6375,1.7532,-1.5249;-1.1425,.9217,-1.406;-.9886,2.3469,-.8181;1.1044,-1.5116,1.8315; 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 1994 GEPOL Volume 1042.7893 GEPOL Surface-area 821.7181 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -687.05279229 632.72905446 -1319.78184675 -2192.95278835 873.17094159 -0.14217840 -1369.65989362 682.60710133 2.00651281 44.999889542789 44.999889542789 89.999779085579 -45.133731946250 -4.031226233592 -49.164958179842 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 -531.4456 -530.8243 -530.6174 -530.6057 -530.5952 -530.5377 -530.4227 -530.3328 -530.2932 -31.9411 -30.8959 -30.7712 -30.6726 -30.4336 -30.3293 -30.1512 -30.0197 -29.9296 -17.1533 -17.0345 -16.7578 -16.5179 -16.4357 -16.3296 -16.2113 -16.1548 -16.0010 -15.9417 -13.7116 -13.5248 -13.3475 -12.6981 -12.6330 -12.5420 -12.1974 -12.1238 -11.7126 -10.7074 -10.5138 -10.4976 -10.4620 -10.3611 -10.3289 -10.2034 -10.1548 2.6133 3.7922 4.1663 4.5066 4.8039 5.0796 5.2843 6.1553 7.2781 7.5144 7.7654 8.1093 8.4806 9.0314 9.1674 9.3025 9.6579 9.9235 10.2491 20.8969 21.2016 21.2955 22.4916 23.0798 23.2442 23.2585 23.9892 24.1197 24.2088 24.9027 25.3645 25.7428 26.0772 26.1104 26.4294 26.4734 26.8642 27.3369 27.5922 27.9464 28.1099 28.7804 29.0901 29.5149 29.9261 30.8997 31.1167 31.2170 31.5509 31.7025 31.9504 32.3128 32.5531 32.7238 33.0952 33.4684 33.6113 34.5771 34.9397 35.6252 36.2698 36.4277 38.2815 38.8981 39.8561 46.5901 46.7282 47.1067 47.4442 47.6304 47.7203 47.8642 47.9229 47.9941 48.0532 48.1360 48.1853 48.2011 48.2521 48.3404 48.4206 48.4504 48.4893 48.5473 48.6536 48.7997 49.0416 49.2537 49.5888 49.8151 50.5178 51.8407 52.1666 52.4561 52.7881 53.3352 53.4947 53.8063 54.2030 54.8442 67.4383 67.9049 68.3630 68.9302 69.2590 69.7038 69.8659 70.4909 72.5216 72.9842 73.2390 73.6134 73.7390 74.4918 75.0400 75.2121 75.5187 78.0133 79.0885 687.5777 688.5787 689.5305 692.6610 694.0387 695.3015 695.7169 696.0323 698.3355 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 -0.893431 0.478385 0.477163 0.503555 0.478124 0.480787 -0.894175 0.475666 -0.905262 0.506290 0.481145 0.502069 -0.900075 0.474735 -0.902651 0.465593 -0.892159 0.478353 -0.891360 0.483757 0.489206 -0.901559 0.465026 0.464469 -0.929603 0.469874 0.466599 0.469479 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 8.8934 0.5216 0.5228 0.4964 0.5219 0.5192 8.8942 0.5243 8.9053 0.4937 0.5189 0.4979 8.9001 0.5253 8.9027 0.5344 8.8922 0.5216 8.8914 0.5162 0.5108 8.9016 0.5350 0.5355 8.9296 0.5301 0.5334 0.5305 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 -0.8934 0.4784 0.4772 0.5036 0.4781 0.4808 -0.8942 0.4757 -0.9053 0.5063 0.4811 0.5021 -0.9001 0.4747 -0.9027 0.4656 -0.8922 0.4784 -0.8914 0.4838 0.4892 -0.9016 0.4650 0.4645 -0.9296 0.4699 0.4666 0.4695 1.7085 0.7948 0.7576 0.7740 0.7941 0.7885 1.7012 0.7595 1.6788 0.7709 0.7896 0.7725 1.6711 0.7598 1.6501 0.7680 1.7047 0.7574 1.7210 0.7518 0.7813 1.6478 0.8016 0.7693 1.6431 0.8009 0.8097 0.7976 1.7085 0.7948 0.7576 0.7740 0.7941 0.7885 1.7012 0.7595 1.6788 0.7709 0.7896 0.7725 1.6711 0.7598 1.6501 0.7680 1.7047 0.7574 1.7210 0.7518 0.7813 1.6478 0.8016 0.7693 1.6431 0.8009 0.8097 0.7976 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.6174 0.7558 0.1480 0.1469 0.1757 0.5397 0.2352 0.6434 0.1443 0.6390 0.7573 0.6390 0.1247 0.5719 0.5042 0.1966 0.2682 0.7599 0.7690 0.6778 0.7547 0.1627 0.1115 0.7496 0.6140 0.1194 0.6880 0.7706 0.1624 0.6735 0.6481 0 1 0 2 0 4 0 10 1 14 3 8 3 12 4 12 5 6 5 16 6 7 6 10 6 25 8 9 8 11 9 18 11 24 12 13 14 15 14 27 16 17 16 20 16 22 18 19 18 20 18 27 21 22 21 23 21 26 24 25 24 26 -0.011321152 -686.980220895277 -1.98602 0.43691 -1.54911 -2.19055 0.05855 -2.13200 0.73148 -0.13298 0.59850 2.70247 6.86913 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:.1552,-2.4241,-.8054;.4619,-2.5236,.1327;-.037,-3.3138,-1.1202;1.8829,.2366,-1.1791;1.4788,-1.6379,-1.5812;-1.8329,.0615,.844;-1.8554,-.6177,-.7514;-2.6765,-.9953,-1.0824;1.6024,1.0828,-.6615;1.4238,.8035,.2974;-1.1806,-1.3335,-.8011;.6732,1.3875,-1.054;2.1965,-1.045,-1.9075;1.9994,-.9018,-2.8402;1.048,-2.48,1.7134;1.964,-2.7684,1.6461;-1.6393,.5552,1.6742;-2.1384,.1209,2.3738;1.0128,.2992,1.7277;1.3959,.8224,2.4408;.0301,.4178,1.7945;-1.5518,3.1458,.6253;-1.6749,2.3236,1.1344;-2.4454,3.464,.4609;-.6375,1.7532,-1.5249;-1.1425,.9217,-1.406;-.9886,2.3469,-.8181;1.1044,-1.5116,1.8315; 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 632.7290544585 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 2.440e-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 0.020 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:.1552,-2.4241,-.8054;.4619,-2.5236,.1327;-.037,-3.3138,-1.1202;1.8829,.2366,-1.1791;1.4788,-1.6379,-1.5812;-1.8329,.0615,.844;-1.8554,-.6177,-.7514;-2.6765,-.9953,-1.0824;1.6024,1.0828,-.6615;1.4238,.8035,.2974;-1.1806,-1.3335,-.8011;.6732,1.3875,-1.054;2.1965,-1.045,-1.9075;1.9994,-.9018,-2.8402;1.048,-2.48,1.7134;1.964,-2.7684,1.6461;-1.6393,.5552,1.6742;-2.1384,.1209,2.3738;1.0128,.2992,1.7277;1.3959,.8224,2.4408;.0301,.4178,1.7945;-1.5518,3.1458,.6253;-1.6749,2.3236,1.1344;-2.4454,3.464,.4609;-.6375,1.7532,-1.5249;-1.1425,.9217,-1.406;-.9886,2.3469,-.8181;1.1044,-1.5116,1.8315; 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 1994 GEPOL Volume 1042.7893 GEPOL Surface-area 821.7181 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -687.05275605 632.72905446 -1319.78181051 -2192.95110017 873.16928966 -0.14217780 -1369.65754353 682.60478748 2.00651617 44.999889542973 44.999889542973 89.999779085946 -45.133666127351 -4.031224340315 -49.164890467666 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -531.4478 -530.8236 -530.6131 -530.6056 -530.5902 -530.5370 -530.4223 -530.3298 -530.2854 -31.9414 -30.8950 -30.7704 -30.6716 -30.4320 -30.3273 -30.1502 -30.0185 -29.9281 -17.1534 -17.0348 -16.7570 -16.5173 -16.4349 -16.3286 -16.2105 -16.1540 -16.0001 -15.9395 -13.7112 -13.5240 -13.3468 -12.6973 -12.6321 -12.5405 -12.1970 -12.1224 -11.7118 -10.7069 -10.5129 -10.4967 -10.4607 -10.3607 -10.3284 -10.2024 -10.1517 2.6138 3.7932 4.1666 4.5076 4.8049 5.0806 5.2847 6.1557 7.2784 7.5149 7.7661 8.1100 8.4813 9.0319 9.1682 9.3030 9.6582 9.9236 10.2493 20.8971 21.2018 21.2958 22.4918 23.0807 23.2450 23.2590 23.9897 24.1199 24.2093 24.9033 25.3654 25.7442 26.0784 26.1112 26.4303 26.4742 26.8651 27.3375 27.5928 27.9469 28.1108 28.7810 29.0907 29.5157 29.9270 30.9005 31.1179 31.2176 31.5514 31.7029 31.9518 32.3135 32.5544 32.7247 33.0962 33.4692 33.6125 34.5777 34.9405 35.6257 36.2704 36.4282 38.2823 38.8983 39.8566 46.5902 46.7280 47.1076 47.4451 47.6313 47.7209 47.8645 47.9239 47.9951 48.0537 48.1364 48.1860 48.2016 48.2536 48.3418 48.4215 48.4510 48.4898 48.5480 48.6550 48.8011 49.0436 49.2544 49.5888 49.8155 50.5187 51.8417 52.1671 52.4566 52.7886 53.3357 53.4955 53.8067 54.2037 54.8455 67.4398 67.9065 68.3641 68.9312 69.2598 69.7041 69.8664 70.4914 72.5221 72.9858 73.2399 73.6149 73.7399 74.4926 75.0404 75.2126 75.5190 78.0134 79.0885 687.5801 688.5811 689.5328 692.6650 694.0415 695.3035 695.7180 696.0340 698.3346 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 -0.893437 0.478378 0.477163 0.503548 0.478096 0.480753 -0.894169 0.475664 -0.905322 0.506292 0.481142 0.502081 -0.899998 0.474719 -0.902607 0.465586 -0.892094 0.478343 -0.891344 0.483756 0.489185 -0.901457 0.464981 0.464441 -0.929622 0.469874 0.466596 0.469456 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O H H H H H O H O H H H O H 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