Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.4934,-1.2208,-.0188;2.4766,-.2239,.0383;3.4152,-1.4773,-.0215;-2.5935,.8161,-.0567;-2.1913,-1.2484,-.1295;-.301,-1.5223,-1.3456;2.2265,1.3858,.1276;1.6802,1.5671,-.6563;-1.441,1.984,.0599;-.8528,1.8855,-.7088;1.615,1.4572,.8815;-.8866,1.7771,.8307;-1.5559,-2.0094,-.1659;-2.073,-2.7846,-.3858;-3.2078,.0354,-.0216;-3.7281,.1497,.7746;.4499,-1.2113,-1.8823;1.2367,-1.3583,-1.3306;.3833,1.4151,-1.9268;.3603,1.7215,-2.8331;.3679,.4193,-1.9653;.3787,-1.4723,1.7392;-.345,-1.7385,1.1478;1.1866,-1.5406,1.2017;.2751,1.1331,2.062;.3255,1.3349,2.9961;.2721,.1392,1.9872; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 624.9805322508 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 2.943e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.008 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" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.4934,-1.2208,-.0188;2.4766,-.2239,.0383;3.4152,-1.4773,-.0215;-2.5935,.8161,-.0567;-2.1913,-1.2484,-.1295;-.301,-1.5223,-1.3456;2.2265,1.3858,.1276;1.6802,1.5671,-.6563;-1.441,1.984,.0599;-.8528,1.8855,-.7088;1.615,1.4572,.8815;-.8866,1.7771,.8307;-1.5559,-2.0094,-.1659;-2.073,-2.7846,-.3858;-3.2078,.0354,-.0216;-3.7281,.1497,.7746;.4499,-1.2113,-1.8823;1.2367,-1.3583,-1.3306;.3833,1.4151,-1.9268;.3603,1.7215,-2.8331;.3679,.4193,-1.9653;.3787,-1.4723,1.7392;-.345,-1.7385,1.1478;1.1866,-1.5406,1.2017;.2751,1.1331,2.062;.3255,1.3349,2.9961;.2721,.1392,1.9872; 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 1917 GEPOL Volume 1023.5378 GEPOL Surface-area 790.7256 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.6s) Overall time for CPCM initialization 0.7s -686.59816876 624.98053225 -1311.57870101 -2192.58524754 881.00654653 -0.05615214 -1368.99334767 682.39517891 2.00615917 45.000068850321 45.000068850321 90.000137700643 -45.122153408667 -4.032537166235 -49.154690574902 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.1964 -530.1370 -530.1343 -530.1210 -529.9375 -529.9226 -529.9021 -529.8552 -529.8042 -30.6072 -30.3230 -30.2427 -30.1642 -29.9743 -29.8033 -29.6679 -29.4918 -29.3729 -16.3967 -16.3054 -16.2169 -16.0963 -15.8978 -15.7958 -15.7372 -15.6974 -15.6805 -13.8511 -13.3477 -12.6595 -12.4762 -12.3899 -11.7787 -11.7113 -11.6566 -10.9813 -10.1864 -10.1314 -10.0868 -10.0381 -9.9562 -9.8873 -9.8666 -9.8304 -9.7158 2.9816 4.2170 4.4144 4.5665 5.1187 6.5187 6.5782 6.8168 6.8800 8.6156 8.7711 9.1813 9.2909 9.6334 9.7000 9.9975 10.2867 10.3524 22.1769 22.3844 23.0081 23.1272 23.3213 23.7618 24.3039 24.4596 24.7115 24.7323 24.9816 25.1511 25.3595 25.9742 26.6398 26.7038 27.1649 27.3854 27.6514 27.9958 28.5141 29.3122 29.3822 29.9792 30.2515 30.4347 31.1086 31.6054 31.7732 32.4252 32.8167 32.8951 33.3070 33.5319 33.6323 33.9066 34.6042 35.1013 35.3906 35.7696 37.2556 38.0631 38.5726 39.6791 39.9377 46.4532 47.5300 47.8070 48.2488 48.3272 48.3721 48.4401 48.4660 48.5325 48.5662 48.6219 48.6335 48.6991 48.7819 48.8081 48.8542 48.9193 49.0265 49.0375 49.1199 49.2417 49.2750 49.6180 50.1228 50.7042 51.4732 52.3808 53.0291 53.2809 54.0098 54.0175 54.4669 54.5522 54.6747 55.0084 55.3896 68.7412 69.1753 69.7324 69.8353 70.1110 70.5569 70.6056 70.8753 71.1255 74.4358 74.9523 75.4057 75.5492 75.8932 76.1565 76.2675 76.6301 76.9278 686.7952 689.3611 691.8334 692.9702 695.1207 695.7259 696.0926 696.1885 697.0479 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.911676 0.468301 0.466340 0.467467 0.474449 0.459196 -0.938437 0.457564 -0.948762 0.458014 0.457638 0.456577 -0.906394 0.468205 -0.925635 0.458597 -0.945357 0.455375 -0.909814 0.466303 0.469999 -0.942593 0.460969 0.456941 -0.909232 0.466225 0.469741 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H 8.9117 0.5317 0.5337 0.5325 0.5256 0.5408 8.9384 0.5424 8.9488 0.5420 0.5424 0.5434 8.9064 0.5318 8.9256 0.5414 8.9454 0.5446 8.9098 0.5337 0.5300 8.9426 0.5390 0.5431 8.9092 0.5338 0.5303 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9117 0.4683 0.4663 0.4675 0.4744 0.4592 -0.9384 0.4576 -0.9488 0.4580 0.4576 0.4566 -0.9064 0.4682 -0.9256 0.4586 -0.9454 0.4554 -0.9098 0.4663 0.4700 -0.9426 0.4610 0.4569 -0.9092 0.4662 0.4697 1.6671 0.8055 0.7686 0.8084 0.8007 0.8144 1.6111 0.8136 1.5967 0.8145 0.8140 0.8157 1.6788 0.7660 1.6160 0.7746 1.6014 0.8160 1.6713 0.7681 0.8050 1.6061 0.8111 0.8146 1.6710 0.7680 0.8055 1.6671 0.8055 0.7686 0.8084 0.8007 0.8144 1.6111 0.8136 1.5967 0.8145 0.8140 0.8157 1.6788 0.7660 1.6160 0.7746 1.6014 0.8160 1.6713 0.7681 0.8050 1.6061 0.8111 0.8146 1.6710 0.7680 0.8055 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6113 0.7644 0.1265 0.1272 0.1893 0.1791 0.6291 0.6166 0.1800 0.1361 0.6767 0.6878 0.6836 0.1245 0.6817 0.6870 0.1318 0.1292 0.1258 0.7632 0.1251 0.7739 0.6876 0.1883 0.7646 0.6121 0.6841 0.6854 0.1883 0.7648 0.6128 0 1 0 2 0 17 0 23 1 6 3 8 3 14 4 12 4 14 5 12 5 16 6 7 6 10 7 18 8 9 8 11 9 18 10 24 11 24 12 13 12 22 14 15 16 17 16 20 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.011064926 -686.522255197018 -0.03320 -0.02388 -0.05708 -0.58725 -0.09751 -0.68476 0.39813 0.02165 0.41978 0.80522 2.04669 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.4911,-1.2114,-.0195;2.4938,-.2156,.0371;3.4123,-1.4873,-.0228;-2.5819,.8212,-.0219;-2.2376,-1.2671,-.0893;-.3016,-1.5196,-1.3564;2.2568,1.4166,.1314;1.6934,1.5521,-.655;-1.4443,2.0223,.0576;-.8573,1.8699,-.7095;1.6315,1.436,.8836;-.9063,1.7657,.8313;-1.5583,-1.9894,-.1771;-2.0493,-2.7937,-.3743;-3.2222,.0594,-.0558;-3.7231,.1213,.7647;.4484,-1.2288,-1.9129;1.235,-1.3429,-1.3467;.3773,1.4104,-1.9282;.3686,1.7308,-2.8347;.3656,.4154,-1.98;.3749,-1.4952,1.7611;-.3448,-1.7416,1.1498;1.1847,-1.5271,1.2164;.2685,1.1293,2.0573;.3222,1.3476,2.9923;.2695,.1344,1.9997; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 622.0661476705 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 3.045e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.053 sec Total time needed 0.063 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.4911,-1.2114,-.0195;2.4938,-.2156,.0371;3.4123,-1.4873,-.0228;-2.5819,.8212,-.0219;-2.2376,-1.2671,-.0893;-.3016,-1.5196,-1.3564;2.2568,1.4166,.1314;1.6934,1.5521,-.655;-1.4443,2.0223,.0576;-.8573,1.8699,-.7095;1.6315,1.436,.8836;-.9063,1.7657,.8313;-1.5583,-1.9894,-.1771;-2.0493,-2.7937,-.3743;-3.2222,.0594,-.0558;-3.7231,.1213,.7647;.4484,-1.2288,-1.9129;1.235,-1.3429,-1.3467;.3773,1.4104,-1.9282;.3686,1.7308,-2.8347;.3656,.4154,-1.98;.3749,-1.4952,1.7611;-.3448,-1.7416,1.1498;1.1847,-1.5271,1.2164;.2685,1.1293,2.0573;.3222,1.3476,2.9923;.2695,.1344,1.9997; 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 1923 GEPOL Volume 1029.2083 GEPOL Surface-area 796.8595 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.59962308 622.06614767 -1308.66577075 -2186.65799237 877.99222162 -0.05975177 -1368.86025681 682.26063373 2.00635972 45.000062166469 45.000062166469 90.000124332938 -45.102611235643 -4.029900862817 -49.132512098460 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.2269 -530.1800 -530.1739 -530.1645 -529.9863 -529.9556 -529.9213 -529.8755 -529.8353 -30.5643 -30.2886 -30.2172 -30.1350 -29.9538 -29.7661 -29.6419 -29.4675 -29.3576 -16.3009 -16.2331 -16.1288 -16.0510 -15.8165 -15.7384 -15.6683 -15.6586 -15.6392 -13.8133 -13.3163 -12.6318 -12.4661 -12.4133 -11.8334 -11.8038 -11.6441 -11.0543 -10.1561 -10.1307 -10.0964 -10.0498 -9.9559 -9.8933 -9.8530 -9.8280 -9.7501 2.9085 4.1541 4.3560 4.5005 5.0656 6.4661 6.5384 6.7562 6.8003 8.5198 8.7028 9.0505 9.1461 9.5317 9.6377 9.8672 10.1976 10.2263 22.1792 22.4299 23.0014 23.1932 23.3497 23.8274 24.3651 24.4592 24.6971 24.7533 25.0444 25.1843 25.3711 25.9645 26.6613 26.7195 27.2358 27.3651 27.6271 28.0008 28.4668 29.2165 29.2703 29.8972 30.2257 30.3456 31.0445 31.4786 31.6939 32.3266 32.5110 32.8923 33.2177 33.4493 33.5038 33.8519 34.3723 34.9824 35.2084 35.8845 37.2750 38.2249 38.4724 39.9147 40.1972 46.4798 47.5318 47.8647 48.2526 48.3543 48.4096 48.4712 48.4821 48.5455 48.5733 48.6063 48.6123 48.7071 48.7390 48.7991 48.8871 48.9386 48.9788 49.0168 49.0810 49.2081 49.2618 49.5444 50.0324 50.6409 51.2267 52.3943 53.0156 53.1659 54.0223 54.1039 54.4999 54.5367 54.7984 55.0286 55.2726 68.5453 69.0664 69.5600 69.6797 69.9558 70.3213 70.5041 70.6677 70.9144 74.2568 74.7097 74.7803 75.3281 75.4168 75.7907 75.9221 76.1937 76.7038 686.6664 689.2958 691.8307 692.8940 694.9705 695.6425 696.0135 696.3032 696.9124 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.909305 0.466861 0.467212 0.464603 0.472930 0.458610 -0.937650 0.455783 -0.947636 0.457297 0.455949 0.455951 -0.904087 0.468084 -0.922736 0.457921 -0.944898 0.454275 -0.908160 0.467164 0.469427 -0.941924 0.459422 0.455814 -0.906977 0.467101 0.468968 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H 8.9093 0.5331 0.5328 0.5354 0.5271 0.5414 8.9377 0.5442 8.9476 0.5427 0.5441 0.5440 8.9041 0.5319 8.9227 0.5421 8.9449 0.5457 8.9082 0.5328 0.5306 8.9419 0.5406 0.5442 8.9070 0.5329 0.5310 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9093 0.4669 0.4672 0.4646 0.4729 0.4586 -0.9377 0.4558 -0.9476 0.4573 0.4559 0.4560 -0.9041 0.4681 -0.9227 0.4579 -0.9449 0.4543 -0.9082 0.4672 0.4694 -0.9419 0.4594 0.4558 -0.9070 0.4671 0.4690 1.6693 0.8070 0.7678 0.8116 0.8015 0.8145 1.6116 0.8147 1.5989 0.8148 0.8152 0.8154 1.6812 0.7659 1.6198 0.7747 1.6023 0.8164 1.6732 0.7674 0.8056 1.6067 0.8121 0.8151 1.6741 0.7673 0.8062 1.6693 0.8070 0.7678 0.8116 0.8015 0.8145 1.6116 0.8147 1.5989 0.8148 0.8152 0.8154 1.6812 0.7659 1.6198 0.7747 1.6023 0.8164 1.6732 0.7674 0.8056 1.6067 0.8121 0.8151 1.6741 0.7673 0.8062 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.6154 0.7638 0.1255 0.1263 0.1873 0.1819 0.6299 0.6174 0.1813 0.1363 0.6769 0.6899 0.6849 0.1237 0.6813 0.6869 0.1328 0.1293 0.1261 0.7633 0.1255 0.7751 0.6892 0.1876 0.7639 0.6138 0.6850 0.6870 0.1869 0.7641 0.6154 0 1 0 2 0 17 0 23 1 6 3 8 3 14 4 12 4 14 5 12 5 16 6 7 6 10 7 18 8 9 8 11 9 18 10 24 11 24 12 13 12 22 14 15 16 17 16 20 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010994742 -686.524223638556 -0.00827 -0.02151 -0.02977 -0.77135 -0.09433 -0.86569 0.54634 0.01602 0.56236 1.03274 2.62502 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.4845,-1.2041,-.0217;2.5117,-.2113,.0377;3.4013,-1.502,-.0256;-2.594,.8223,-.0136;-2.2313,-1.2418,-.1266;-.3003,-1.5269,-1.3671;2.2796,1.4434,.1354;1.7064,1.5533,-.6502;-1.455,2.0387,.0583;-.8678,1.8644,-.7071;1.6467,1.4351,.8843;-.9195,1.7687,.8311;-1.5551,-1.9665,-.1681;-2.0407,-2.7805,-.347;-3.2419,.0686,-.0731;-3.7052,.0875,.7774;.4466,-1.2517,-1.9406;1.2328,-1.3425,-1.3664;.3675,1.3998,-1.9197;.3791,1.7406,-2.8216;.3599,.407,-1.9942;.3767,-1.5206,1.7856;-.3421,-1.7485,1.1623;1.1833,-1.5282,1.2319;.2633,1.1217,2.0468;.3192,1.3591,2.9793;.2611,.1271,2.0108; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 620.1208900200 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 3.046e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.008 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" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.4845,-1.2041,-.0217;2.5117,-.2113,.0377;3.4013,-1.502,-.0256;-2.594,.8223,-.0136;-2.2313,-1.2418,-.1266;-.3003,-1.5269,-1.3671;2.2796,1.4434,.1354;1.7064,1.5533,-.6502;-1.455,2.0387,.0583;-.8678,1.8644,-.7071;1.6467,1.4351,.8843;-.9195,1.7687,.8311;-1.5551,-1.9665,-.1681;-2.0407,-2.7805,-.347;-3.2419,.0686,-.0731;-3.7052,.0875,.7774;.4466,-1.2517,-1.9406;1.2328,-1.3425,-1.3664;.3675,1.3998,-1.9197;.3791,1.7406,-2.8216;.3599,.407,-1.9942;.3767,-1.5206,1.7856;-.3421,-1.7485,1.1623;1.1833,-1.5282,1.2319;.2633,1.1217,2.0468;.3192,1.3591,2.9793;.2611,.1271,2.0108; 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 1928 GEPOL Volume 1033.3656 GEPOL Surface-area 801.6970 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -686.59971286 620.12089002 -1306.72060288 -2182.70588101 875.98527813 -0.06151235 -1368.79859822 682.19888536 2.00645095 45.000069192154 45.000069192154 90.000138384308 -45.093160905128 -4.028193119620 -49.121354024748 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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48.5007 48.5283 48.5903 48.5931 48.6180 48.6854 48.7176 48.8108 48.8954 48.9187 48.9711 49.0122 49.0960 49.1980 49.2781 49.5160 49.9721 50.5569 51.1094 52.3830 53.0359 53.1146 54.0753 54.1410 54.5238 54.5422 54.7849 55.0024 55.2205 68.3135 68.8791 69.4164 69.5208 69.8481 70.1882 70.3874 70.4653 70.7997 74.1002 74.5635 74.7286 74.9219 75.1509 75.4844 75.6275 76.0351 76.5860 686.6031 689.2511 691.7791 692.7880 694.8482 695.6545 695.9061 696.2382 696.7637 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.906586 0.465542 0.467662 0.463581 0.472693 0.457785 -0.936761 0.454172 -0.947229 0.456650 0.454616 0.455272 -0.903210 0.468153 -0.920873 0.457760 -0.943930 0.453363 -0.906197 0.467438 0.468400 -0.941628 0.458424 0.454532 -0.904917 0.467447 0.467842 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H 8.9066 0.5345 0.5323 0.5364 0.5273 0.5422 8.9368 0.5458 8.9472 0.5434 0.5454 0.5447 8.9032 0.5318 8.9209 0.5422 8.9439 0.5466 8.9062 0.5326 0.5316 8.9416 0.5416 0.5455 8.9049 0.5326 0.5322 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9066 0.4655 0.4677 0.4636 0.4727 0.4578 -0.9368 0.4542 -0.9472 0.4566 0.4546 0.4553 -0.9032 0.4682 -0.9209 0.4578 -0.9439 0.4534 -0.9062 0.4674 0.4684 -0.9416 0.4584 0.4545 -0.9049 0.4674 0.4678 1.6719 0.8084 0.7673 0.8124 0.8024 0.8146 1.6118 0.8156 1.5994 0.8150 0.8159 0.8156 1.6822 0.7659 1.6224 0.7748 1.6034 0.8166 1.6751 0.7671 0.8067 1.6069 0.8127 0.8157 1.6764 0.7669 0.8075 1.6719 0.8084 0.7673 0.8124 0.8024 0.8146 1.6118 0.8156 1.5994 0.8150 0.8159 0.8156 1.6822 0.7659 1.6224 0.7748 1.6034 0.8166 1.6751 0.7671 0.8067 1.6069 0.8127 0.8157 1.6764 0.7669 0.8075 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.6211 0.7636 0.1240 0.1250 0.1837 0.1808 0.6319 0.6177 0.1819 0.1356 0.6781 0.6927 0.6872 0.1222 0.6820 0.6880 0.1327 0.1281 0.1257 0.7633 0.1263 0.7755 0.6914 0.1860 0.7638 0.6170 0.6855 0.6894 0.1849 0.7639 0.6192 0 1 0 2 0 17 0 23 1 6 3 8 3 14 4 12 4 14 5 12 5 16 6 7 6 10 7 18 8 9 8 11 9 18 10 24 11 24 12 13 12 22 14 15 16 17 16 20 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010941105 -686.524766542674 0.05651 -0.02540 0.03111 -0.81151 -0.09553 -0.90704 0.57387 0.01229 0.58617 1.08041 2.74618 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.4763,-1.2043,-.0244;2.5209,-.2154,.0365;3.3883,-1.5164,-.0286;-2.6115,.8244,-.026;-2.2295,-1.2331,-.129;-.2979,-1.5375,-1.3881;2.2934,1.4602,.14;1.719,1.5658,-.6431;-1.466,2.0449,.0595;-.8767,1.8736,-.7033;1.6594,1.4488,.8853;-.9283,1.778,.8303;-1.542,-1.9483,-.167;-2.0181,-2.773,-.3233;-3.2528,.0708,-.077;-3.6974,.0784,.7798;.4482,-1.2675,-1.965;1.2307,-1.3534,-1.3867;.3601,1.3937,-1.9082;.3873,1.7487,-2.8047;.3521,.404,-1.9996;.3784,-1.541,1.8028;-.3414,-1.7534,1.1742;1.181,-1.5425,1.245;.26,1.1164,2.0363;.3155,1.3679,2.9652;.2581,.1233,2.0173; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 619.0727159090 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 3.069e-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 0.029 sec Total time needed 0.038 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.4763,-1.2043,-.0244;2.5209,-.2154,.0365;3.3883,-1.5164,-.0286;-2.6115,.8244,-.026;-2.2295,-1.2331,-.129;-.2979,-1.5375,-1.3881;2.2934,1.4602,.14;1.719,1.5658,-.6431;-1.466,2.0449,.0595;-.8767,1.8736,-.7033;1.6594,1.4488,.8853;-.9283,1.778,.8303;-1.542,-1.9483,-.167;-2.0181,-2.773,-.3233;-3.2528,.0708,-.077;-3.6974,.0784,.7798;.4482,-1.2675,-1.965;1.2307,-1.3534,-1.3867;.3601,1.3937,-1.9082;.3873,1.7487,-2.8047;.3521,.404,-1.9996;.3784,-1.541,1.8028;-.3414,-1.7534,1.1742;1.181,-1.5425,1.245;.26,1.1164,2.0363;.3155,1.3679,2.9652;.2581,.1233,2.0173; 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 1934 GEPOL Volume 1035.1000 GEPOL Surface-area 804.4101 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.59961902 619.07271591 -1305.67233493 -2180.61597711 874.94364218 -0.06160161 -1368.81707674 682.21745772 2.00642341 45.000075867656 45.000075867656 90.000151735312 -45.095204880313 -4.027543991258 -49.122748871571 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.2492 -530.2192 -530.2089 -530.2083 -530.0066 -529.9388 -529.9086 -529.8838 -529.8147 -30.5410 -30.2986 -30.2042 -30.1390 -29.9598 -29.7578 -29.6382 -29.4816 -29.3731 -16.2042 -16.1326 -16.1182 -16.0043 -15.7794 -15.7073 -15.6551 -15.6396 -15.5784 -13.7602 -13.3325 -12.6064 -12.4947 -12.4276 -11.9092 -11.8800 -11.6256 -11.1036 -10.1681 -10.1432 -10.1112 -10.0765 -9.9521 -9.8888 -9.8398 -9.8231 -9.7445 2.8597 4.1206 4.3216 4.4584 5.0490 6.4436 6.4805 6.6894 6.7443 8.4532 8.5999 8.9226 9.0128 9.3902 9.5474 9.7126 10.0809 10.2116 22.1347 22.3956 22.9708 23.1507 23.4427 23.9301 24.3276 24.3538 24.6844 24.7932 25.1274 25.2422 25.4629 26.1557 26.6707 26.8501 27.3065 27.3769 27.6353 28.0430 28.3843 29.0618 29.2067 29.8506 30.2071 30.4879 30.9763 31.3693 31.6548 32.0350 32.3273 32.9360 33.0701 33.2831 33.3257 33.8012 34.0540 34.8258 34.9913 35.9370 37.2299 38.2448 38.3893 40.0000 40.3008 46.4271 47.5295 47.9115 48.2226 48.3427 48.4063 48.4584 48.4930 48.5185 48.5778 48.5939 48.6259 48.6732 48.6966 48.8008 48.8706 48.9188 48.9776 49.0085 49.0735 49.1935 49.2827 49.5002 49.9507 50.4881 51.0153 52.3912 53.0608 53.1502 54.1225 54.1608 54.5590 54.5771 54.7266 54.9307 55.1881 68.1985 68.8158 69.3510 69.4745 69.8050 70.1449 70.3173 70.3803 70.7321 74.1010 74.4706 74.6204 74.7871 74.9580 75.3033 75.6193 76.0329 76.5778 686.5644 689.2505 691.7198 692.6653 694.7187 695.6116 695.8149 696.1695 696.6564 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.904343 0.464499 0.467651 0.463457 0.472600 0.457501 -0.936069 0.453252 -0.947362 0.456428 0.453952 0.454713 -0.902421 0.468092 -0.919468 0.457984 -0.943324 0.452696 -0.904831 0.467267 0.467385 -0.941698 0.457720 0.453577 -0.903455 0.467414 0.466784 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H 8.9043 0.5355 0.5323 0.5365 0.5274 0.5425 8.9361 0.5467 8.9474 0.5436 0.5460 0.5453 8.9024 0.5319 8.9195 0.5420 8.9433 0.5473 8.9048 0.5327 0.5326 8.9417 0.5423 0.5464 8.9035 0.5326 0.5332 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9043 0.4645 0.4677 0.4635 0.4726 0.4575 -0.9361 0.4533 -0.9474 0.4564 0.4540 0.4547 -0.9024 0.4681 -0.9195 0.4580 -0.9433 0.4527 -0.9048 0.4673 0.4674 -0.9417 0.4577 0.4536 -0.9035 0.4674 0.4668 1.6739 0.8098 0.7672 0.8132 0.8025 0.8146 1.6115 0.8161 1.5989 0.8150 0.8163 0.8160 1.6837 0.7658 1.6245 0.7746 1.6039 0.8169 1.6760 0.7671 0.8081 1.6062 0.8134 0.8163 1.6776 0.7668 0.8089 1.6739 0.8098 0.7672 0.8132 0.8025 0.8146 1.6115 0.8161 1.5989 0.8150 0.8163 0.8160 1.6837 0.7658 1.6245 0.7746 1.6039 0.8169 1.6760 0.7671 0.8081 1.6062 0.8134 0.8163 1.6776 0.7668 0.8089 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.6269 0.7638 0.1222 0.1233 0.1794 0.1788 0.6348 0.6180 0.1817 0.1351 0.6792 0.6957 0.6899 0.1202 0.6830 0.6895 0.1320 0.1263 0.1251 0.7634 0.1276 0.7754 0.6938 0.1840 0.7641 0.6206 0.6854 0.6921 0.1825 0.7641 0.6231 0 1 0 2 0 17 0 23 1 6 3 8 3 14 4 12 4 14 5 12 5 16 6 7 6 10 7 18 8 9 8 11 9 18 10 24 11 24 12 13 12 22 14 15 16 17 16 20 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010891963 -686.525141052754 0.08371 -0.03266 0.05105 -0.80080 -0.09547 -0.89627 0.58891 0.01229 0.60120 1.08044 2.74626 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.4687,-1.2115,-.0275;2.5219,-.2271,.0364;3.3764,-1.5297,-.0313;-2.6344,.8325,-.0291;-2.2135,-1.2179,-.1319;-.2947,-1.5494,-1.4111;2.306,1.4737,.1437;1.7319,1.5786,-.6367;-1.4766,2.0554,.0603;-.8884,1.8822,-.7018;1.6737,1.4627,.8871;-.9386,1.7848,.8289;-1.5248,-1.9318,-.1639;-1.9989,-2.7576,-.302;-3.2636,.0708,-.0798;-3.6967,.0569,.7796;.4501,-1.2805,-1.9873;1.2302,-1.3692,-1.4099;.356,1.3918,-1.8999;.3891,1.752,-2.791;.3504,.4055,-1.9994;.3784,-1.5556,1.817;-.3406,-1.76,1.1867;1.1795,-1.5607,1.2617;.2582,1.1168,2.0284;.3097,1.3733,2.9541;.2574,.1267,2.0166; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 618.0224418613 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 3.102e-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" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.4687,-1.2115,-.0275;2.5219,-.2271,.0364;3.3764,-1.5297,-.0313;-2.6344,.8325,-.0291;-2.2135,-1.2179,-.1319;-.2947,-1.5494,-1.4111;2.306,1.4737,.1437;1.7319,1.5786,-.6367;-1.4766,2.0554,.0603;-.8884,1.8822,-.7018;1.6737,1.4627,.8871;-.9386,1.7848,.8289;-1.5248,-1.9318,-.1639;-1.9989,-2.7576,-.302;-3.2636,.0708,-.0798;-3.6967,.0569,.7796;.4501,-1.2805,-1.9873;1.2302,-1.3692,-1.4099;.356,1.3918,-1.8999;.3891,1.752,-2.791;.3504,.4055,-1.9994;.3784,-1.5556,1.817;-.3406,-1.76,1.1867;1.1795,-1.5607,1.2617;.2582,1.1168,2.0284;.3097,1.3733,2.9541;.2574,.1267,2.0166; 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 1937 GEPOL Volume 1036.0424 GEPOL Surface-area 806.8617 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -686.59924444 618.02244186 -1304.62168630 -2178.48891219 873.86722589 -0.06164613 -1368.85754373 682.25829929 2.00636261 45.000083050097 45.000083050097 90.000166100193 -45.100582760684 -4.027030951651 -49.127613712335 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.2444 -530.2165 -530.2099 -530.1990 -530.0184 -529.9182 -529.8762 -529.8663 -529.8106 -30.5502 -30.3177 -30.2209 -30.1629 -29.9802 -29.7741 -29.6594 -29.5046 -29.4022 -16.1989 -16.1410 -16.1206 -16.0137 -15.8106 -15.7145 -15.6697 -15.6561 -15.5866 -13.7362 -13.3366 -12.6032 -12.5003 -12.4295 -11.9327 -11.8980 -11.6235 -11.1142 -10.1716 -10.1516 -10.1197 -10.0893 -9.9632 -9.8865 -9.8370 -9.8270 -9.7443 2.8616 4.1312 4.3303 4.4702 5.0735 6.4616 6.4807 6.6746 6.7297 8.4393 8.5711 8.8962 8.9748 9.3419 9.5235 9.6719 10.0512 10.1876 22.1295 22.3785 22.9828 23.1399 23.4828 23.9591 24.3145 24.3428 24.7051 24.8394 25.1625 25.2907 25.5330 26.2511 26.6885 26.9069 27.3582 27.4161 27.6653 28.0568 28.3386 29.0052 29.1823 29.8540 30.1990 30.5340 30.9672 31.3167 31.6295 31.8891 32.2845 32.9383 33.0230 33.2486 33.3091 33.7793 34.0054 34.6961 34.9827 35.9579 37.2243 38.2029 38.3388 39.9525 40.3300 46.3802 47.5227 47.9299 48.2136 48.3305 48.3916 48.4302 48.4731 48.5042 48.5658 48.5838 48.6273 48.6581 48.6790 48.7819 48.8350 48.9243 48.9783 49.0064 49.0572 49.1913 49.2927 49.4747 49.9376 50.4427 50.9504 52.3753 53.0763 53.2194 54.1120 54.2104 54.5450 54.6421 54.7072 54.8465 55.1610 68.1241 68.7641 69.3423 69.4354 69.8123 70.1323 70.2702 70.3301 70.6964 74.1407 74.3379 74.6564 74.7278 74.8809 75.1812 75.5462 75.9876 76.5014 686.5437 689.2203 691.6648 692.5490 694.6102 695.5930 695.7331 696.0329 696.5589 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.902280 0.463181 0.467526 0.463342 0.472126 0.457273 -0.935414 0.452477 -0.947085 0.456054 0.453394 0.454236 -0.901454 0.467965 -0.918721 0.458503 -0.942467 0.452110 -0.903422 0.467035 0.466245 -0.941698 0.457387 0.452632 -0.902049 0.467372 0.465731 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H 8.9023 0.5368 0.5325 0.5367 0.5279 0.5427 8.9354 0.5475 8.9471 0.5439 0.5466 0.5458 8.9015 0.5320 8.9187 0.5415 8.9425 0.5479 8.9034 0.5330 0.5338 8.9417 0.5426 0.5474 8.9020 0.5326 0.5343 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9023 0.4632 0.4675 0.4633 0.4721 0.4573 -0.9354 0.4525 -0.9471 0.4561 0.4534 0.4542 -0.9015 0.4680 -0.9187 0.4585 -0.9425 0.4521 -0.9034 0.4670 0.4662 -0.9417 0.4574 0.4526 -0.9020 0.4674 0.4657 1.6754 0.8115 0.7671 0.8134 0.8034 0.8146 1.6108 0.8165 1.5987 0.8152 0.8166 0.8163 1.6854 0.7657 1.6258 0.7741 1.6044 0.8171 1.6768 0.7671 0.8097 1.6054 0.8138 0.8168 1.6787 0.7667 0.8104 1.6754 0.8115 0.7671 0.8134 0.8034 0.8146 1.6108 0.8165 1.5987 0.8152 0.8166 0.8163 1.6854 0.7657 1.6258 0.7741 1.6044 0.8171 1.6768 0.7671 0.8097 1.6054 0.8138 0.8168 1.6787 0.7667 0.8104 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.6335 0.7642 0.1200 0.1210 0.1746 0.1764 0.6374 0.6191 0.1813 0.1341 0.6807 0.6988 0.6927 0.1180 0.6845 0.6908 0.1311 0.1241 0.1244 0.7635 0.1288 0.7748 0.6967 0.1814 0.7645 0.6249 0.6851 0.6954 0.1798 0.7644 0.6274 0 1 0 2 0 17 0 23 1 6 3 8 3 14 4 12 4 14 5 12 5 16 6 7 6 10 7 18 8 9 8 11 9 18 10 24 11 24 12 13 12 22 14 15 16 17 16 20 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010844220 -686.525353188265 0.09138 -0.04083 0.05054 -0.81113 -0.09590 -0.90703 0.60347 0.01179 0.61526 1.09718 2.78881 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.4667,-1.2183,-.0287;2.5237,-.2355,.0349;3.3729,-1.5397,-.0321;-2.6448,.8347,-.0328;-2.209,-1.2132,-.1312;-.2933,-1.5498,-1.4235;2.312,1.4794,.1455;1.737,1.5801,-.6346;-1.4836,2.0601,.0609;-.8963,1.8875,-.7013;1.6798,1.4643,.8889;-.9459,1.7874,.8286;-1.516,-1.9229,-.1672;-1.989,-2.7533,-.2861;-3.2713,.0705,-.0813;-3.6906,.0439,.7857;.4525,-1.2873,-2.0008;1.2315,-1.3742,-1.4219;.353,1.3916,-1.8974;.3927,1.7577,-2.7858;.3537,.407,-2.0038;.3756,-1.5626,1.8239;-.343,-1.7554,1.1888;1.178,-1.5659,1.2709;.2556,1.1179,2.0267;.3045,1.3802,2.9507;.2605,.1286,2.0213; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 617.2284542397 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 3.126e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.015 sec Total time needed 0.030 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.4667,-1.2183,-.0287;2.5237,-.2355,.0349;3.3729,-1.5397,-.0321;-2.6448,.8347,-.0328;-2.209,-1.2132,-.1312;-.2933,-1.5498,-1.4235;2.312,1.4794,.1455;1.737,1.5801,-.6346;-1.4836,2.0601,.0609;-.8963,1.8875,-.7013;1.6798,1.4643,.8889;-.9459,1.7874,.8286;-1.516,-1.9229,-.1672;-1.989,-2.7533,-.2861;-3.2713,.0705,-.0813;-3.6906,.0439,.7857;.4525,-1.2873,-2.0008;1.2315,-1.3742,-1.4219;.353,1.3916,-1.8974;.3927,1.7577,-2.7858;.3537,.407,-2.0038;.3756,-1.5626,1.8239;-.343,-1.7554,1.1888;1.178,-1.5659,1.2709;.2556,1.1179,2.0267;.3045,1.3802,2.9507;.2605,.1286,2.0213; 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 1946 GEPOL Volume 1037.1913 GEPOL Surface-area 808.6268 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.59899853 617.22845424 -1303.82745277 -2176.89959377 873.07214100 -0.06210988 -1368.86159995 682.26260142 2.00635591 45.000086167505 45.000086167505 90.000172335009 -45.100280759048 -4.026456654474 -49.126737413522 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.2624 -530.2296 -530.2251 -530.2114 -530.0410 -529.9211 -529.8735 -529.8682 -529.8118 -30.5487 -30.3193 -30.2239 -30.1716 -29.9833 -29.7737 -29.6629 -29.5100 -29.4116 -16.1948 -16.1326 -16.1137 -16.0129 -15.8156 -15.7170 -15.6706 -15.6569 -15.5852 -13.7215 -13.3369 -12.5982 -12.5018 -12.4282 -11.9526 -11.9104 -11.6190 -11.1253 -10.1740 -10.1561 -10.1281 -10.0975 -9.9721 -9.8869 -9.8368 -9.8295 -9.7462 2.8504 4.1190 4.3233 4.4623 5.0670 6.4500 6.4760 6.6546 6.7106 8.4178 8.5468 8.8619 8.9405 9.3035 9.5070 9.6376 10.0235 10.1596 22.1305 22.3808 22.9836 23.1495 23.4997 23.9744 24.3063 24.3400 24.7133 24.8586 25.1744 25.3134 25.5546 26.2736 26.6793 26.9184 27.3826 27.4235 27.6685 28.0694 28.3089 28.9696 29.1578 29.8345 30.1864 30.5338 30.9554 31.2647 31.5999 31.8186 32.2323 32.9116 33.0008 33.2234 33.2872 33.7625 33.9430 34.6295 34.9551 35.9770 37.2275 38.1962 38.3110 39.9495 40.3496 46.3569 47.5184 47.9384 48.2090 48.3271 48.3858 48.4160 48.4690 48.4979 48.5623 48.5826 48.6308 48.6512 48.6743 48.7810 48.8218 48.9250 48.9758 49.0068 49.0494 49.1932 49.3009 49.4669 49.9289 50.4174 50.9120 52.3668 53.0679 53.2563 54.0993 54.2170 54.5192 54.6669 54.7047 54.8280 55.1458 68.0625 68.6966 69.3118 69.3550 69.7568 70.0814 70.2217 70.2752 70.6352 74.1255 74.2260 74.6068 74.6656 74.8244 75.0674 75.4947 75.9329 76.4108 686.5088 689.1842 691.6294 692.4815 694.5244 695.5636 695.6722 695.9573 696.5030 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.901375 0.462551 0.467723 0.463256 0.471920 0.457336 -0.935402 0.452027 -0.946621 0.455940 0.453008 0.454045 -0.900932 0.468190 -0.918518 0.458788 -0.942258 0.451760 -0.902943 0.467118 0.465737 -0.941903 0.457195 0.452150 -0.901621 0.467508 0.465321 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H 8.9014 0.5374 0.5323 0.5367 0.5281 0.5427 8.9354 0.5480 8.9466 0.5441 0.5470 0.5460 8.9009 0.5318 8.9185 0.5412 8.9423 0.5482 8.9029 0.5329 0.5343 8.9419 0.5428 0.5478 8.9016 0.5325 0.5347 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9014 0.4626 0.4677 0.4633 0.4719 0.4573 -0.9354 0.4520 -0.9466 0.4559 0.4530 0.4540 -0.9009 0.4682 -0.9185 0.4588 -0.9423 0.4518 -0.9029 0.4671 0.4657 -0.9419 0.4572 0.4522 -0.9016 0.4675 0.4653 1.6759 0.8122 0.7669 0.8135 0.8036 0.8145 1.6100 0.8167 1.5990 0.8152 0.8168 0.8165 1.6865 0.7654 1.6264 0.7738 1.6043 0.8172 1.6770 0.7670 0.8103 1.6047 0.8141 0.8170 1.6789 0.7665 0.8109 1.6759 0.8122 0.7669 0.8135 0.8036 0.8145 1.6100 0.8167 1.5990 0.8152 0.8168 0.8165 1.6865 0.7654 1.6264 0.7738 1.6043 0.8172 1.6770 0.7670 0.8103 1.6047 0.8141 0.8170 1.6789 0.7665 0.8109 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6368 0.7642 0.1190 0.1198 0.1720 0.1754 0.6384 0.6195 0.1812 0.1336 0.6812 0.6999 0.6939 0.1172 0.6854 0.6914 0.1302 0.1233 0.1240 0.7634 0.1299 0.7745 0.6979 0.1800 0.7646 0.6270 0.6845 0.6969 0.1785 0.7643 0.6292 0 1 0 2 0 17 0 23 1 6 3 8 3 14 4 12 4 14 5 12 5 16 6 7 6 10 7 18 8 9 8 11 9 18 10 24 11 24 12 13 12 22 14 15 16 17 16 20 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010816113 -686.525402435817 0.11112 -0.04586 0.06525 -0.80940 -0.09621 -0.90561 0.62697 0.01071 0.63767 1.10951 2.82015 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.4675,-1.2253,-.0299;2.5248,-.2429,.0352;3.3737,-1.5473,-.0326;-2.6489,.835,-.0317;-2.2043,-1.2118,-.1315;-.2913,-1.5491,-1.4292;2.3128,1.4782,.1457;1.7379,1.578,-.6346;-1.4879,2.0617,.0611;-.9017,1.8891,-.7019;1.6816,1.4631,.89;-.9509,1.7877,.8286;-1.5117,-1.9211,-.1692;-1.9859,-2.7517,-.278;-3.273,.0681,-.0778;-3.6885,.0385,.7893;.4545,-1.2877,-2.0066;1.2344,-1.3751,-1.4291;.3536,1.3941,-1.8985;.3962,1.7617,-2.7864;.3536,.4103,-2.0061;.3728,-1.5616,1.8252;-.3443,-1.7503,1.1874;1.1778,-1.5662,1.276;.2551,1.1212,2.0281;.3007,1.3839,2.9522;.2582,.1323,2.0227; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 616.8657420046 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 3.130e-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" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.4675,-1.2253,-.0299;2.5248,-.2429,.0352;3.3737,-1.5473,-.0326;-2.6489,.835,-.0317;-2.2043,-1.2118,-.1315;-.2913,-1.5491,-1.4292;2.3128,1.4782,.1457;1.7379,1.578,-.6346;-1.4879,2.0617,.0611;-.9017,1.8891,-.7019;1.6816,1.4631,.89;-.9509,1.7877,.8286;-1.5117,-1.9211,-.1692;-1.9859,-2.7517,-.278;-3.273,.0681,-.0778;-3.6885,.0385,.7893;.4545,-1.2877,-2.0066;1.2344,-1.3751,-1.4291;.3536,1.3941,-1.8985;.3962,1.7617,-2.7864;.3536,.4103,-2.0061;.3728,-1.5616,1.8252;-.3443,-1.7503,1.1874;1.1778,-1.5662,1.276;.2551,1.1212,2.0281;.3007,1.3839,2.9522;.2582,.1323,2.0227; 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 1949 GEPOL Volume 1037.6579 GEPOL Surface-area 809.2716 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.59886722 616.86574200 -1303.46460922 -2176.17116374 872.70655452 -0.06220703 -1368.86583663 682.26696941 2.00634927 45.000086384702 45.000086384702 90.000172769404 -45.100623462965 -4.026236955267 -49.126860418232 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.2667 -530.2375 -530.2365 -530.2192 -530.0402 -529.9140 -529.8664 -529.8658 -529.8215 -30.5490 -30.3230 -30.2253 -30.1759 -29.9874 -29.7707 -29.6632 -29.5167 -29.4153 -16.1959 -16.1379 -16.1175 -16.0179 -15.8228 -15.7214 -15.6712 -15.6600 -15.5875 -13.7128 -13.3346 -12.5954 -12.5011 -12.4246 -11.9571 -11.9119 -11.6175 -11.1282 -10.1762 -10.1580 -10.1328 -10.1023 -9.9752 -9.8844 -9.8350 -9.8293 -9.7508 2.8457 4.1194 4.3176 4.4572 5.0742 6.4449 6.4764 6.6430 6.6991 8.4144 8.5396 8.8484 8.9269 9.2893 9.5000 9.6207 10.0089 10.1527 22.1418 22.3928 22.9888 23.1611 23.5066 23.9741 24.3178 24.3430 24.7196 24.8687 25.1836 25.3227 25.5607 26.2670 26.6786 26.9175 27.3962 27.4242 27.6672 28.0782 28.2936 28.9577 29.1456 29.8168 30.1759 30.5357 30.9533 31.2362 31.5705 31.7966 32.2289 32.8927 33.0034 33.2161 33.2843 33.7445 33.9331 34.5905 34.9452 35.9821 37.2282 38.1977 38.2891 39.9484 40.3527 46.3445 47.5118 47.9433 48.2081 48.3247 48.3833 48.4088 48.4670 48.4938 48.5603 48.5810 48.6340 48.6490 48.6749 48.7808 48.8142 48.9251 48.9715 49.0041 49.0462 49.1931 49.3010 49.4630 49.9332 50.4178 50.9161 52.3635 53.0733 53.2634 54.0897 54.2190 54.5154 54.6710 54.7027 54.8256 55.1440 68.0442 68.6949 69.2902 69.3536 69.7414 70.0602 70.1988 70.2445 70.5955 74.1335 74.1667 74.6026 74.6660 74.8150 75.0255 75.4713 75.8783 76.3822 686.4968 689.1681 691.6155 692.4529 694.4842 695.5576 695.6395 695.9199 696.4736 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.901282 0.462365 0.467851 0.463290 0.471921 0.457391 -0.935501 0.451822 -0.946150 0.455926 0.452827 0.454035 -0.900783 0.468268 -0.918586 0.458760 -0.942091 0.451595 -0.902851 0.467216 0.465608 -0.941897 0.457205 0.451859 -0.901652 0.467595 0.465257 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H 8.9013 0.5376 0.5321 0.5367 0.5281 0.5426 8.9355 0.5482 8.9461 0.5441 0.5472 0.5460 8.9008 0.5317 8.9186 0.5412 8.9421 0.5484 8.9029 0.5328 0.5344 8.9419 0.5428 0.5481 8.9017 0.5324 0.5347 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9013 0.4624 0.4679 0.4633 0.4719 0.4574 -0.9355 0.4518 -0.9461 0.4559 0.4528 0.4540 -0.9008 0.4683 -0.9186 0.4588 -0.9421 0.4516 -0.9029 0.4672 0.4656 -0.9419 0.4572 0.4519 -0.9017 0.4676 0.4653 1.6758 0.8123 0.7668 0.8134 0.8037 0.8143 1.6094 0.8169 1.5995 0.8152 0.8169 0.8165 1.6868 0.7654 1.6263 0.7738 1.6043 0.8173 1.6769 0.7669 0.8105 1.6045 0.8142 0.8172 1.6787 0.7665 0.8109 1.6758 0.8123 0.7668 0.8134 0.8037 0.8143 1.6094 0.8169 1.5995 0.8152 0.8169 0.8165 1.6868 0.7654 1.6263 0.7738 1.6043 0.8173 1.6769 0.7669 0.8105 1.6045 0.8142 0.8172 1.6787 0.7665 0.8109 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.6380 0.7641 0.1186 0.1192 0.1709 0.1752 0.6386 0.6198 0.1810 0.1331 0.6816 0.7002 0.6944 0.1171 0.6861 0.6917 0.1295 0.1230 0.1237 0.7634 0.1305 0.7745 0.6985 0.1793 0.7645 0.6279 0.6840 0.6978 0.1780 0.7643 0.6298 0 1 0 2 0 17 0 23 1 6 3 8 3 14 4 12 4 14 5 12 5 16 6 7 6 10 7 18 8 9 8 11 9 18 10 24 11 24 12 13 12 22 14 15 16 17 16 20 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010803302 -686.525423743025 0.11290 -0.04878 0.06412 -0.80747 -0.09592 -0.90339 0.63603 0.01012 0.64615 1.11254 2.82784 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.4715,-1.2344,-.0301;2.526,-.2517,.0335;3.3788,-1.5542,-.032;-2.6495,.8333,-.0272;-2.2038,-1.2128,-.1338;-.2885,-1.5465,-1.4316;2.3088,1.4698,.1453;1.7355,1.5723,-.6359;-1.4916,2.0597,.06;-.9055,1.8894,-.7032;1.6784,1.4578,.8902;-.9549,1.7887,.8283;-1.5111,-1.9216,-.1714;-1.9845,-2.7518,-.277;-3.2747,.0663,-.0726;-3.6802,.0315,.8006;.4577,-1.2839,-2.0075;1.2384,-1.3747,-1.4316;.3565,1.3989,-1.9028;.3998,1.7666,-2.7906;.3575,.4151,-2.0102;.3685,-1.5536,1.8226;-.3473,-1.7433,1.1843;1.1757,-1.5628,1.2767;.2529,1.1272,2.0323;.2973,1.3891,2.957;.2552,.1381,2.0252; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 616.7243676482 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 3.127e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.011 sec Total time needed 0.022 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.4715,-1.2344,-.0301;2.526,-.2517,.0335;3.3788,-1.5542,-.032;-2.6495,.8333,-.0272;-2.2038,-1.2128,-.1338;-.2885,-1.5465,-1.4316;2.3088,1.4698,.1453;1.7355,1.5723,-.6359;-1.4916,2.0597,.06;-.9055,1.8894,-.7032;1.6784,1.4578,.8902;-.9549,1.7887,.8283;-1.5111,-1.9216,-.1714;-1.9845,-2.7518,-.277;-3.2747,.0663,-.0726;-3.6802,.0315,.8006;.4577,-1.2839,-2.0075;1.2384,-1.3747,-1.4316;.3565,1.3989,-1.9028;.3998,1.7666,-2.7906;.3575,.4151,-2.0102;.3685,-1.5536,1.8226;-.3473,-1.7433,1.1843;1.1757,-1.5628,1.2767;.2529,1.1272,2.0323;.2973,1.3891,2.957;.2552,.1381,2.0252; 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 1948 GEPOL Volume 1037.9441 GEPOL Surface-area 809.3559 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -686.59880418 616.72436765 -1303.32317183 -2175.88802350 872.56485167 -0.06220261 -1368.86182670 682.26302251 2.00635500 45.000081235985 45.000081235985 90.000162471969 -45.100304433642 -4.026148108865 -49.126452542507 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.2682 -530.2313 -530.2271 -530.2150 -530.0257 -529.9126 -529.8725 -529.8712 -529.8353 -30.5472 -30.3195 -30.2214 -30.1740 -29.9823 -29.7705 -29.6649 -29.5160 -29.4169 -16.1983 -16.1394 -16.1226 -16.0186 -15.8084 -15.7285 -15.6721 -15.6642 -15.5949 -13.7081 -13.3253 -12.5971 -12.4949 -12.4224 -11.9527 -11.9092 -11.6202 -11.1280 -10.1770 -10.1544 -10.1327 -10.0997 -9.9684 -9.8829 -9.8370 -9.8322 -9.7565 2.8447 4.1193 4.3130 4.4546 5.0737 6.4438 6.4807 6.6350 6.6894 8.4171 8.5447 8.8491 8.9224 9.2903 9.4988 9.6181 10.0035 10.1539 22.1532 22.4123 22.9931 23.1774 23.5088 23.9635 24.3323 24.3493 24.7211 24.8774 25.1805 25.3227 25.5556 26.2465 26.6774 26.9100 27.3986 27.4212 27.6695 28.0957 28.2892 28.9601 29.1382 29.8019 30.1722 30.5412 30.9531 31.2205 31.5434 31.8137 32.2216 32.8842 33.0260 33.2122 33.2956 33.7311 33.9197 34.5723 34.9441 35.9906 37.2276 38.2019 38.2824 39.9484 40.3350 46.3463 47.5077 47.9434 48.2133 48.3237 48.3881 48.4094 48.4659 48.4965 48.5634 48.5812 48.6366 48.6525 48.6764 48.7844 48.8196 48.9185 48.9649 49.0007 49.0449 49.1873 49.2888 49.4629 49.9481 50.4392 50.9261 52.3678 53.0836 53.2574 54.0852 54.2101 54.5311 54.6672 54.7038 54.8344 55.1529 68.0475 68.6908 69.2720 69.3543 69.7552 70.0482 70.1944 70.2436 70.5749 74.1409 74.1655 74.6137 74.6790 74.8152 75.0191 75.4654 75.8497 76.3730 686.4974 689.1651 691.6162 692.4634 694.4680 695.5521 695.6191 695.9198 696.4634 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.901281 0.462360 0.467806 0.463208 0.471750 0.457457 -0.935973 0.451837 -0.945666 0.455942 0.452718 0.454175 -0.900824 0.468254 -0.918377 0.458595 -0.941991 0.451570 -0.902731 0.467173 0.465639 -0.942071 0.457447 0.451785 -0.901701 0.467491 0.465408 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H 8.9013 0.5376 0.5322 0.5368 0.5282 0.5425 8.9360 0.5482 8.9457 0.5441 0.5473 0.5458 8.9008 0.5317 8.9184 0.5414 8.9420 0.5484 8.9027 0.5328 0.5344 8.9421 0.5426 0.5482 8.9017 0.5325 0.5346 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9013 0.4624 0.4678 0.4632 0.4718 0.4575 -0.9360 0.4518 -0.9457 0.4559 0.4527 0.4542 -0.9008 0.4683 -0.9184 0.4586 -0.9420 0.4516 -0.9027 0.4672 0.4656 -0.9421 0.4574 0.4518 -0.9017 0.4675 0.4654 1.6757 0.8122 0.7669 0.8133 0.8039 0.8142 1.6086 0.8170 1.6000 0.8151 0.8171 0.8164 1.6866 0.7654 1.6267 0.7740 1.6042 0.8173 1.6770 0.7670 0.8104 1.6041 0.8141 0.8173 1.6786 0.7666 0.8107 1.6757 0.8122 0.7669 0.8133 0.8039 0.8142 1.6086 0.8170 1.6000 0.8151 0.8171 0.8164 1.6866 0.7654 1.6267 0.7740 1.6042 0.8173 1.6770 0.7670 0.8104 1.6041 0.8141 0.8173 1.6786 0.7666 0.8107 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.6384 0.7641 0.1186 0.1189 0.1704 0.1753 0.6385 0.6199 0.1812 0.1325 0.6820 0.6997 0.6943 0.1176 0.6866 0.6916 0.1288 0.1232 0.1237 0.7634 0.1309 0.7747 0.6985 0.1787 0.7646 0.6283 0.6834 0.6981 0.1779 0.7643 0.6296 0 1 0 2 0 17 0 23 1 6 3 8 3 14 4 12 4 14 5 12 5 16 6 7 6 10 7 18 8 9 8 11 9 18 10 24 11 24 12 13 12 22 14 15 16 17 16 20 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010798492 -686.525415313680 0.12576 -0.05065 0.07511 -0.80957 -0.09553 -0.90510 0.64190 0.00897 0.65087 1.11736 2.84009 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.473,-1.2366,-.0307;2.5273,-.2539,.0347;3.3805,-1.556,-.0323;-2.6486,.8324,-.0243;-2.2054,-1.2147,-.1336;-.2872,-1.545,-1.4333;2.3071,1.4666,.145;1.7336,1.5686,-.6363;-1.4924,2.0594,.0597;-.9064,1.8886,-.7035;1.6765,1.4544,.8899;-.9555,1.7887,.8282;-1.511,-1.9218,-.1737;-1.9833,-2.7541,-.2749;-3.2733,.0652,-.0685;-3.6802,.0326,.8026;.4595,-1.2824,-2.0087;1.2395,-1.3737,-1.4318;.3573,1.4003,-1.9043;.4018,1.7687,-2.7919;.3592,.4165,-2.0125;.367,-1.5506,1.8215;-.3484,-1.74,1.1823;1.1743,-1.56,1.2758;.2515,1.129,2.0339;.2962,1.391,2.9586;.2542,.1396,2.0267; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 616.7222006651 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 3.123e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.011 sec Total time needed 0.022 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.473,-1.2366,-.0307;2.5273,-.2539,.0347;3.3805,-1.556,-.0323;-2.6486,.8324,-.0243;-2.2054,-1.2147,-.1336;-.2872,-1.545,-1.4333;2.3071,1.4666,.145;1.7336,1.5686,-.6363;-1.4924,2.0594,.0597;-.9064,1.8886,-.7035;1.6765,1.4544,.8899;-.9555,1.7887,.8282;-1.511,-1.9218,-.1737;-1.9833,-2.7541,-.2749;-3.2733,.0652,-.0685;-3.6802,.0326,.8026;.4595,-1.2824,-2.0087;1.2395,-1.3737,-1.4318;.3573,1.4003,-1.9043;.4018,1.7687,-2.7919;.3592,.4165,-2.0125;.367,-1.5506,1.8215;-.3484,-1.74,1.1823;1.1743,-1.56,1.2758;.2515,1.129,2.0339;.2962,1.391,2.9586;.2542,.1396,2.0267; 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 1946 GEPOL Volume 1038.0961 GEPOL Surface-area 809.3162 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.59881459 616.72220067 -1303.32101525 -2175.88500956 872.56399431 -0.06221544 -1368.86069928 682.26188470 2.00635669 45.000078733458 45.000078733458 90.000157466915 -45.100199551014 -4.026154231412 -49.126353782427 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.2464 -530.2380 -530.2339 -530.2189 -530.0664 -529.9035 -529.8652 -529.8610 -529.8246 -30.5455 -30.3200 -30.2209 -30.1724 -29.9889 -29.7644 -29.6620 -29.5204 -29.4140 -16.1976 -16.1350 -16.1232 -16.0200 -15.8216 -15.7282 -15.6660 -15.6598 -15.5889 -13.7072 -13.3248 -12.5969 -12.5014 -12.4199 -11.9521 -11.9099 -11.6185 -11.1281 -10.1720 -10.1548 -10.1326 -10.0991 -9.9777 -9.8811 -9.8348 -9.8307 -9.7576 2.8442 4.1202 4.3110 4.4526 5.0745 6.4434 6.4813 6.6341 6.6894 8.4202 8.5489 8.8508 8.9225 9.2931 9.5003 9.6190 10.0023 10.1570 22.1549 22.4198 22.9915 23.1798 23.5072 23.9615 24.3361 24.3536 24.7208 24.8795 25.1796 25.3232 25.5529 26.2431 26.6688 26.9146 27.3988 27.4209 27.6705 28.0929 28.2902 28.9645 29.1418 29.7953 30.1734 30.5437 30.9544 31.2163 31.5381 31.8242 32.2183 32.8856 33.0323 33.2117 33.2982 33.7321 33.9233 34.5767 34.9372 35.9862 37.2311 38.2115 38.2838 39.9528 40.3330 46.3472 47.5052 47.9452 48.2114 48.3239 48.3828 48.4119 48.4670 48.4954 48.5636 48.5849 48.6371 48.6550 48.6787 48.7853 48.8166 48.9207 48.9654 48.9954 49.0452 49.1884 49.2867 49.4572 49.9542 50.4493 50.9276 52.3714 53.0889 53.2522 54.0887 54.1997 54.5386 54.6616 54.7079 54.8452 55.1573 68.0577 68.7105 69.2692 69.3733 69.7562 70.0571 70.1948 70.2537 70.5737 74.1511 74.1564 74.6153 74.6785 74.8071 75.0122 75.4665 75.8425 76.3920 686.5002 689.1598 691.6209 692.4738 694.4679 695.5602 695.6202 695.9218 696.4684 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.901525 0.462405 0.467852 0.463401 0.471830 0.457377 -0.935959 0.451791 -0.945330 0.455876 0.452650 0.454169 -0.900665 0.468202 -0.918857 0.458687 -0.941852 0.451543 -0.902800 0.467214 0.465686 -0.941845 0.457379 0.451690 -0.901938 0.467532 0.465488 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H 8.9015 0.5376 0.5321 0.5366 0.5282 0.5426 8.9360 0.5482 8.9453 0.5441 0.5473 0.5458 8.9007 0.5318 8.9189 0.5413 8.9419 0.5485 8.9028 0.5328 0.5343 8.9418 0.5426 0.5483 8.9019 0.5325 0.5345 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9015 0.4624 0.4679 0.4634 0.4718 0.4574 -0.9360 0.4518 -0.9453 0.4559 0.4527 0.4542 -0.9007 0.4682 -0.9189 0.4587 -0.9419 0.4515 -0.9028 0.4672 0.4657 -0.9418 0.4574 0.4517 -0.9019 0.4675 0.4655 1.6753 0.8122 0.7668 0.8131 0.8038 0.8143 1.6086 0.8171 1.6004 0.8152 0.8172 0.8164 1.6869 0.7654 1.6260 0.7739 1.6044 0.8174 1.6770 0.7669 0.8103 1.6044 0.8142 0.8173 1.6783 0.7666 0.8105 1.6753 0.8122 0.7668 0.8131 0.8038 0.8143 1.6086 0.8171 1.6004 0.8152 0.8172 0.8164 1.6869 0.7654 1.6260 0.7739 1.6044 0.8174 1.6770 0.7669 0.8103 1.6044 0.8142 0.8173 1.6783 0.7666 0.8105 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6382 0.7641 0.1186 0.1187 0.1705 0.1755 0.6380 0.6199 0.1811 0.1324 0.6822 0.6995 0.6943 0.1179 0.6869 0.6916 0.1286 0.1232 0.1236 0.7634 0.1312 0.7746 0.6986 0.1787 0.7645 0.6283 0.6832 0.6983 0.1780 0.7643 0.6293 0 1 0 2 0 17 0 23 1 6 3 8 3 14 4 12 4 14 5 12 5 16 6 7 6 10 7 18 8 9 8 11 9 18 10 24 11 24 12 13 12 22 14 15 16 17 16 20 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010798475 -686.525420123200 0.12532 -0.05148 0.07383 -0.81096 -0.09516 -0.90612 0.64585 0.00904 0.65489 1.12044 2.84793 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.473,-1.2366,-.0307;2.5273,-.2539,.0347;3.3805,-1.556,-.0323;-2.6486,.8324,-.0243;-2.2054,-1.2147,-.1336;-.2872,-1.545,-1.4333;2.3071,1.4666,.145;1.7336,1.5686,-.6363;-1.4924,2.0594,.0597;-.9064,1.8886,-.7035;1.6765,1.4544,.8899;-.9555,1.7887,.8282;-1.511,-1.9218,-.1737;-1.9833,-2.7541,-.2749;-3.2733,.0652,-.0685;-3.6802,.0326,.8026;.4595,-1.2824,-2.0087;1.2395,-1.3737,-1.4318;.3573,1.4003,-1.9043;.4018,1.7687,-2.7919;.3592,.4165,-2.0125;.367,-1.5506,1.8215;-.3484,-1.74,1.1823;1.1743,-1.56,1.2758;.2515,1.129,2.0339;.2962,1.391,2.9586;.2542,.1396,2.0267; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 616.7222006651 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 3.123e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.009 sec Total time needed 0.019 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.473,-1.2366,-.0307;2.5273,-.2539,.0347;3.3805,-1.556,-.0323;-2.6486,.8324,-.0243;-2.2054,-1.2147,-.1336;-.2872,-1.545,-1.4333;2.3071,1.4666,.145;1.7336,1.5686,-.6363;-1.4924,2.0594,.0597;-.9064,1.8886,-.7035;1.6765,1.4544,.8899;-.9555,1.7887,.8282;-1.511,-1.9218,-.1737;-1.9833,-2.7541,-.2749;-3.2733,.0652,-.0685;-3.6802,.0326,.8026;.4595,-1.2824,-2.0087;1.2395,-1.3737,-1.4318;.3573,1.4003,-1.9043;.4018,1.7687,-2.7919;.3592,.4165,-2.0125;.367,-1.5506,1.8215;-.3484,-1.74,1.1823;1.1743,-1.56,1.2758;.2515,1.129,2.0339;.2962,1.391,2.9586;.2542,.1396,2.0267; 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 1946 GEPOL Volume 1038.0961 GEPOL Surface-area 809.3162 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -686.59884994 616.72220067 -1303.32105061 -2175.88523889 872.56418829 -0.06220896 -1368.86107084 682.26222090 2.00635625 45.000078754079 45.000078754079 90.000157508158 -45.100135843558 -4.026154809004 -49.126290652562 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.2752 -530.2321 -530.2287 -530.2174 -530.0110 -529.9147 -529.8751 -529.8725 -529.8402 -30.5465 -30.3189 -30.2210 -30.1734 -29.9843 -29.7686 -29.6645 -29.5180 -29.4164 -16.1977 -16.1384 -16.1237 -16.0195 -15.8115 -15.7298 -15.6682 -15.6619 -15.5918 -13.7090 -13.3250 -12.5989 -12.4940 -12.4230 -11.9522 -11.9077 -11.6221 -11.1295 -10.1770 -10.1545 -10.1330 -10.0994 -9.9677 -9.8830 -9.8376 -9.8330 -9.7587 2.8438 4.1209 4.3107 4.4524 5.0773 6.4434 6.4794 6.6335 6.6902 8.4189 8.5478 8.8505 8.9228 9.2925 9.4982 9.6195 10.0009 10.1580 22.1554 22.4193 22.9914 23.1793 23.5057 23.9611 24.3358 24.3535 24.7219 24.8785 25.1830 25.3223 25.5521 26.2422 26.6698 26.9138 27.4002 27.4206 27.6701 28.0947 28.2908 28.9632 29.1401 29.7958 30.1733 30.5420 30.9514 31.2158 31.5369 31.8227 32.2268 32.8859 33.0319 33.2114 33.2984 33.7290 33.9257 34.5749 34.9370 35.9889 37.2285 38.2089 38.2833 39.9521 40.3312 46.3463 47.5069 47.9429 48.2123 48.3222 48.3871 48.4099 48.4654 48.4961 48.5632 48.5832 48.6372 48.6535 48.6774 48.7864 48.8198 48.9179 48.9633 48.9974 49.0455 49.1860 49.2846 49.4623 49.9520 50.4472 50.9313 52.3722 53.0879 53.2525 54.0876 54.2005 54.5383 54.6613 54.7072 54.8430 55.1554 68.0574 68.7132 69.2679 69.3754 69.7533 70.0583 70.1945 70.2520 70.5722 74.1493 74.1568 74.6150 74.6773 74.8051 75.0127 75.4692 75.8413 76.3918 686.4963 689.1700 691.6197 692.4720 694.4670 695.5524 695.6152 695.9283 696.4648 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.901510 0.462440 0.467834 0.463319 0.471911 0.457390 -0.936088 0.451825 -0.945389 0.455885 0.452640 0.454230 -0.900879 0.468287 -0.918573 0.458531 -0.941848 0.451539 -0.902776 0.467228 0.465700 -0.941926 0.457424 0.451678 -0.901932 0.467522 0.465539 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H 8.9015 0.5376 0.5322 0.5367 0.5281 0.5426 8.9361 0.5482 8.9454 0.5441 0.5474 0.5458 8.9009 0.5317 8.9186 0.5415 8.9418 0.5485 8.9028 0.5328 0.5343 8.9419 0.5426 0.5483 8.9019 0.5325 0.5345 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9015 0.4624 0.4678 0.4633 0.4719 0.4574 -0.9361 0.4518 -0.9454 0.4559 0.4526 0.4542 -0.9009 0.4683 -0.9186 0.4585 -0.9418 0.4515 -0.9028 0.4672 0.4657 -0.9419 0.4574 0.4517 -0.9019 0.4675 0.4655 1.6754 0.8121 0.7669 0.8132 0.8037 0.8142 1.6084 0.8171 1.6003 0.8152 0.8172 0.8164 1.6866 0.7654 1.6263 0.7740 1.6044 0.8174 1.6770 0.7669 0.8102 1.6043 0.8141 0.8173 1.6784 0.7666 0.8105 1.6754 0.8121 0.7669 0.8132 0.8037 0.8142 1.6084 0.8171 1.6003 0.8152 0.8172 0.8164 1.6866 0.7654 1.6263 0.7740 1.6044 0.8174 1.6770 0.7669 0.8102 1.6043 0.8141 0.8173 1.6784 0.7666 0.8105 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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