Orca 5.0.4 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 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 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 O H H O H H O H H O H H O H H O H H O H H O H H O H 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 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 335.9874 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25;28;31;34;37;40;43;46;49;52;55;58;61/rA:63nOHHHHHOHOHHHOHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;;s28;s28;;s31;s31;;s34;s34;;s37;s37;;s40;s40;;s43;s43;;s46;s46;;s49;s49;;s52;s52;;s55;s55;;s58;s58;;s61;s61;/rC:1.8028,2.4236,.6545;1.6571,1.9824,-.213;2.6502,2.0618,.9937;-1.3575,3.5303,1.4738;-.8267,2.9631,-2.866;-1.873,-3.3517,-.2023;2.86,-1.0513,-2.1562;2.3883,-.1947,-2.0865;1.7938,-3.8865,1.0223;2.331,-3.0883,.8767;2.1705,-1.6362,-2.5083;1.2716,-3.6666,1.8186;-.3619,2.2833,-3.4221;.0549,2.763,-4.1445;-1.9627,2.865,1.8474;-1.3757,2.1149,2.0502;-2.7915,-3.342,.1396;-3.2061,-2.6047,-.3232;-.2055,-3.1622,-.656;.082,-2.9752,-1.5741;.5637,-3.4967,-.1404;1.4787,-.6022,3.8205;2.3268,-.612,3.3656;1.0901,-1.4846,3.6326;-1.5919,4.0286,-1.8439;-.974,4.2394,-1.1206;-2.2702,3.4709,-1.4118;.0171,.865,2.0641;.6771,1.4394,1.6157;.5207,.3738,2.7537;-.501,-.4855,-.2063;-.333,-.1356,.6984;-.3079,-1.448,-.2102;-3.308,2.356,-.4453;-2.8532,2.4817,.4236;-4.1932,2.7134,-.322;2.9035,-1.2882,.5553;2.0252,-.9591,.7798;2.9244,-1.2577,-.4322;1.2451,1.0725,-1.6248;.5989,.4761,-1.184;.7284,1.5468,-2.3153;-2.1314,-2.1101,2.4752;-2.4089,-2.5882,1.6605;-1.9543,-1.2139,2.1739;.4027,-2.2533,-3.1665;.3016,-2.8706,-3.8969;-.2624,-1.5402,-3.3253;-.029,4.4635,.4794;.3043,5.3231,.754;.7198,3.843,.5774;-1.4799,-.3375,-3.6106;-1.0909,.5538,-3.6112;-2.0783,-.338,-2.8363;4.0334,1.0918,1.5776;3.8667,1.0237,2.5228;3.7408,.2317,1.2191;.2928,-2.9822,3.1919;.1734,-3.5571,3.9546;-.6182,-2.6984,2.9227;-3.0018,-.3247,-1.254;-3.2489,.5904,-1.0259;-2.1488,-.44,-.786; 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 1491 RIJ-ON(X) (HFX calculated with O(N)) on functions 1491 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 210 Dim 399 ENuc 2606.6074649202 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 3.072e-02 Time for diagonalization 0.034 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.032 sec Total time needed 0.067 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" 335.9874 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25;28;31;34;37;40;43;46;49;52;55;58;61/rA:63nOHHHHHOHOHHHOHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;;s28;s28;;s31;s31;;s34;s34;;s37;s37;;s40;s40;;s43;s43;;s46;s46;;s49;s49;;s52;s52;;s55;s55;;s58;s58;;s61;s61;/rC:1.8028,2.4236,.6545;1.6571,1.9824,-.213;2.6502,2.0618,.9937;-1.3575,3.5303,1.4738;-.8267,2.9631,-2.866;-1.873,-3.3517,-.2023;2.86,-1.0513,-2.1562;2.3883,-.1947,-2.0865;1.7938,-3.8865,1.0223;2.331,-3.0883,.8767;2.1705,-1.6362,-2.5083;1.2716,-3.6666,1.8186;-.3619,2.2833,-3.4221;.0549,2.763,-4.1445;-1.9627,2.865,1.8474;-1.3757,2.1149,2.0502;-2.7915,-3.342,.1396;-3.2061,-2.6047,-.3232;-.2055,-3.1622,-.656;.082,-2.9752,-1.5741;.5637,-3.4967,-.1404;1.4787,-.6022,3.8205;2.3268,-.612,3.3656;1.0901,-1.4846,3.6326;-1.5919,4.0286,-1.8439;-.974,4.2394,-1.1206;-2.2702,3.4709,-1.4118;.0171,.865,2.0641;.6771,1.4394,1.6157;.5207,.3738,2.7537;-.501,-.4855,-.2063;-.333,-.1356,.6984;-.3079,-1.448,-.2102;-3.308,2.356,-.4453;-2.8532,2.4817,.4236;-4.1932,2.7134,-.322;2.9035,-1.2882,.5553;2.0252,-.9591,.7798;2.9244,-1.2577,-.4322;1.2451,1.0725,-1.6248;.5989,.4761,-1.184;.7284,1.5468,-2.3153;-2.1314,-2.1101,2.4752;-2.4089,-2.5882,1.6605;-1.9543,-1.2139,2.1739;.4027,-2.2533,-3.1665;.3016,-2.8706,-3.8969;-.2624,-1.5402,-3.3253;-.029,4.4635,.4794;.3043,5.3231,.754;.7198,3.843,.5774;-1.4799,-.3375,-3.6106;-1.0909,.5538,-3.6112;-2.0783,-.338,-2.8363;4.0334,1.0918,1.5776;3.8667,1.0237,2.5228;3.7408,.2317,1.2191;.2928,-2.9822,3.1919;.1734,-3.5571,3.9546;-.6182,-2.6984,2.9227;-3.0018,-.3247,-1.254;-3.2489,.5904,-1.0259;-2.1488,-.44,-.786; 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 4480 GEPOL Volume 2398.3845 GEPOL Surface-area 1831.0723 Calculating surface distance matrix done! ( 0.2s) Performing Cholesky decomposition & store [fuentiduenya.ccc.uam.es:480602] 3 more processes have sent help message help-mpi-btl-openib.txt / no active ports found Overall time for CPCM initialization 1.3s -1602.09403651 2606.60746492 -4208.70150143 -7407.58072755 3198.87922612 -0.14109126 -3193.96533099 1591.87129448 2.00642184 104.999954162132 104.999954162132 209.999908324263 -105.219137205311 -9.401331307481 -114.620468512792 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 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0.1713 0.1370 0.7051 0.6896 0.1732 0.1137 0.1243 0.7632 0.1540 0.1078 0.6982 0.1699 0.1145 0.7598 0.1653 0.6587 0.6399 0.1531 0.1395 0.7646 0.6628 0.1651 0.1448 0.6982 0.6793 0.1163 0.1367 0.6518 0.6470 0.1550 0.6321 0.6464 0.1463 0.1408 0.6345 0.7645 0.1168 0.7502 0.6423 0.1262 0.6503 0.6478 0.6533 0.7646 0.1743 0.7658 0.6406 0.1660 0.7624 0.6642 0.7028 0.6810 0.1492 0.7672 0.6839 0.7616 0.6233 0.7020 0.6676 0 1 0 2 0 28 0 50 1 39 2 54 3 14 3 48 4 12 4 24 5 16 5 18 6 7 6 10 6 38 7 39 8 9 8 11 8 20 9 36 11 57 12 13 12 41 12 52 14 15 14 34 15 27 16 17 16 43 18 19 18 20 18 32 19 45 21 22 21 23 21 29 23 57 24 25 24 26 25 48 26 33 27 28 27 29 27 31 30 31 30 32 30 40 30 62 33 34 33 35 33 61 36 37 36 38 36 56 39 40 39 41 42 43 42 44 42 59 45 46 45 47 47 51 48 49 48 50 51 52 51 53 53 60 54 55 54 56 57 58 57 59 60 61 60 62 -0.032250099 -1601.915616991995 0.71256 0.19499 0.90755 1.92945 0.24844 2.17789 0.70479 0.30773 1.01252 2.56750 6.52607 Orca 5.0.4 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 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 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 O H H O H H O H H O H H O H H O H H O H H O H H O H 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 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 335.9874 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25;28;31;34;37;40;43;46;49;52;55;58;61/rA:63nOHHHHHOHOHHHOHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;;s28;s28;;s31;s31;;s34;s34;;s37;s37;;s40;s40;;s43;s43;;s46;s46;;s49;s49;;s52;s52;;s55;s55;;s58;s58;;s61;s61;/rC:1.803,2.4243,.6548;1.6573,1.9837,-.2131;2.6508,2.0629,.9931;-1.3577,3.5293,1.4722;-.8231,2.9635,-2.8641;-1.8756,-3.3556,-.2013;2.8587,-1.0512,-2.1565;2.3876,-.1944,-2.0857;1.7941,-3.8867,1.0209;2.3307,-3.0881,.8748;2.1686,-1.6355,-2.5084;1.2738,-3.6675,1.8187;-.3617,2.2824,-3.4214;.0573,2.7618,-4.1428;-1.9632,2.864,1.845;-1.3758,2.1145,2.0497;-2.7959,-3.3393,.1379;-3.201,-2.5947,-.3207;-.2076,-3.1621,-.6554;.0805,-2.974,-1.573;.5621,-3.4957,-.1397;1.4786,-.6025,3.8188;2.3265,-.6117,3.3632;1.0901,-1.4852,3.6326;-1.5918,4.0275,-1.8439;-.9747,4.2383,-1.12;-2.2702,3.4691,-1.4129;.0168,.8662,2.0635;.6774,1.4404,1.6159;.5201,.3731,2.7522;-.4998,-.4843,-.2062;-.3333,-.1342,.6988;-.3074,-1.4469,-.2097;-3.3093,2.3552,-.4463;-2.8544,2.4805,.4228;-4.1944,2.7129,-.3228;2.9038,-1.2882,.5548;2.0255,-.9597,.78;2.9234,-1.2578,-.4328;1.2461,1.0736,-1.624;.6003,.4762,-1.1837;.729,1.5472,-2.3148;-2.1322,-2.1126,2.4757;-2.4103,-2.5859,1.6582;-1.9539,-1.2149,2.1779;.4023,-2.2542,-3.1653;.3038,-2.8712,-3.8965;-.2619,-1.5408,-3.327;-.0288,4.4635,.4789;.3027,5.323,.7559;.7202,3.8435,.5783;-1.48,-.338,-3.6104;-1.0902,.5529,-3.6107;-2.078,-.338,-2.836;4.0329,1.0924,1.5769;3.8675,1.024,2.5227;3.7404,.2321,1.2189;.2932,-2.9824,3.1906;.1754,-3.5578,3.9531;-.6186,-2.6989,2.9239;-3.0021,-.3269,-1.2516;-3.2483,.5889,-1.0259;-2.1474,-.441,-.7855; 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 1491 RIJ-ON(X) (HFX calculated with O(N)) on functions 1491 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 210 Dim 399 ENuc 2606.7526967513 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 0.033 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.033 sec Total time needed 0.066 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" 335.9874 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25;28;31;34;37;40;43;46;49;52;55;58;61/rA:63nOHHHHHOHOHHHOHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;;s28;s28;;s31;s31;;s34;s34;;s37;s37;;s40;s40;;s43;s43;;s46;s46;;s49;s49;;s52;s52;;s55;s55;;s58;s58;;s61;s61;/rC:1.803,2.4243,.6548;1.6573,1.9837,-.2131;2.6508,2.0629,.9931;-1.3577,3.5293,1.4722;-.8231,2.9635,-2.8641;-1.8756,-3.3556,-.2013;2.8587,-1.0512,-2.1565;2.3876,-.1944,-2.0857;1.7941,-3.8867,1.0209;2.3307,-3.0881,.8748;2.1686,-1.6355,-2.5084;1.2738,-3.6675,1.8187;-.3617,2.2824,-3.4214;.0573,2.7618,-4.1428;-1.9632,2.864,1.845;-1.3758,2.1145,2.0497;-2.7959,-3.3393,.1379;-3.201,-2.5947,-.3207;-.2076,-3.1621,-.6554;.0805,-2.974,-1.573;.5621,-3.4957,-.1397;1.4786,-.6025,3.8188;2.3265,-.6117,3.3632;1.0901,-1.4852,3.6326;-1.5918,4.0275,-1.8439;-.9747,4.2383,-1.12;-2.2702,3.4691,-1.4129;.0168,.8662,2.0635;.6774,1.4404,1.6159;.5201,.3731,2.7522;-.4998,-.4843,-.2062;-.3333,-.1342,.6988;-.3074,-1.4469,-.2097;-3.3093,2.3552,-.4463;-2.8544,2.4805,.4228;-4.1944,2.7129,-.3228;2.9038,-1.2882,.5548;2.0255,-.9597,.78;2.9234,-1.2578,-.4328;1.2461,1.0736,-1.624;.6003,.4762,-1.1837;.729,1.5472,-2.3148;-2.1322,-2.1126,2.4757;-2.4103,-2.5859,1.6582;-1.9539,-1.2149,2.1779;.4023,-2.2542,-3.1653;.3038,-2.8712,-3.8965;-.2619,-1.5408,-3.327;-.0288,4.4635,.4789;.3027,5.323,.7559;.7202,3.8435,.5783;-1.48,-.338,-3.6104;-1.0902,.5529,-3.6107;-2.078,-.338,-2.836;4.0329,1.0924,1.5769;3.8675,1.024,2.5227;3.7404,.2321,1.2189;.2932,-2.9824,3.1906;.1754,-3.5578,3.9531;-.6186,-2.6989,2.9239;-3.0021,-.3269,-1.2516;-3.2483,.5889,-1.0259;-2.1474,-.441,-.7855; 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 4479 GEPOL Volume 2398.2472 GEPOL Surface-area 1830.6281 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store [fuentiduenya.ccc.uam.es:480984] 3 more processes have sent help message help-mpi-btl-openib.txt / no active ports found Overall time for CPCM initialization 1.3s -1602.09412136 2606.75269675 -4208.84681812 -7407.85717172 3199.01035360 -0.14120866 -3193.96152119 1591.86739982 2.00642436 104.999946545782 104.999946545782 209.999893091564 -105.218677977655 -9.401360739321 -114.620038716976 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 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1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 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 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 O H H O H H O H H O H H O H H O H H O H H O H H O H 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 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 335.9874 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25;28;31;34;37;40;43;46;49;52;55;58;61/rA:63nOHHHHHOHOHHHOHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;;s28;s28;;s31;s31;;s34;s34;;s37;s37;;s40;s40;;s43;s43;;s46;s46;;s49;s49;;s52;s52;;s55;s55;;s58;s58;;s61;s61;/rC:1.803,2.4243,.6548;1.6573,1.9837,-.2131;2.6508,2.0629,.9931;-1.3577,3.5293,1.4722;-.8231,2.9635,-2.8641;-1.8756,-3.3556,-.2013;2.8587,-1.0512,-2.1565;2.3876,-.1944,-2.0857;1.7941,-3.8867,1.0209;2.3307,-3.0881,.8748;2.1686,-1.6355,-2.5084;1.2738,-3.6675,1.8187;-.3617,2.2824,-3.4214;.0573,2.7618,-4.1428;-1.9632,2.864,1.845;-1.3758,2.1145,2.0497;-2.7959,-3.3393,.1379;-3.201,-2.5947,-.3207;-.2076,-3.1621,-.6554;.0805,-2.974,-1.573;.5621,-3.4957,-.1397;1.4786,-.6025,3.8188;2.3265,-.6117,3.3632;1.0901,-1.4852,3.6326;-1.5918,4.0275,-1.8439;-.9747,4.2383,-1.12;-2.2702,3.4691,-1.4129;.0168,.8662,2.0635;.6774,1.4404,1.6159;.5201,.3731,2.7522;-.4998,-.4843,-.2062;-.3333,-.1342,.6988;-.3074,-1.4469,-.2097;-3.3093,2.3552,-.4463;-2.8544,2.4805,.4228;-4.1944,2.7129,-.3228;2.9038,-1.2882,.5548;2.0255,-.9597,.78;2.9234,-1.2578,-.4328;1.2461,1.0736,-1.624;.6003,.4762,-1.1837;.729,1.5472,-2.3148;-2.1322,-2.1126,2.4757;-2.4103,-2.5859,1.6582;-1.9539,-1.2149,2.1779;.4023,-2.2542,-3.1653;.3038,-2.8712,-3.8965;-.2619,-1.5408,-3.327;-.0288,4.4635,.4789;.3027,5.323,.7559;.7202,3.8435,.5783;-1.48,-.338,-3.6104;-1.0902,.5529,-3.6107;-2.078,-.338,-2.836;4.0329,1.0924,1.5769;3.8675,1.024,2.5227;3.7404,.2321,1.2189;.2932,-2.9824,3.1906;.1754,-3.5578,3.9531;-.6186,-2.6989,2.9239;-3.0021,-.3269,-1.2516;-3.2483,.5889,-1.0259;-2.1474,-.441,-.7855; 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 1491 RIJ-ON(X) (HFX calculated with O(N)) on functions 1491 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 210 Dim 399 ENuc 2606.7526967513 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 0.038 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.130 sec Total time needed 0.169 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" 335.9874 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25;28;31;34;37;40;43;46;49;52;55;58;61/rA:63nOHHHHHOHOHHHOHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;;s28;s28;;s31;s31;;s34;s34;;s37;s37;;s40;s40;;s43;s43;;s46;s46;;s49;s49;;s52;s52;;s55;s55;;s58;s58;;s61;s61;/rC:1.803,2.4243,.6548;1.6573,1.9837,-.2131;2.6508,2.0629,.9931;-1.3577,3.5293,1.4722;-.8231,2.9635,-2.8641;-1.8756,-3.3556,-.2013;2.8587,-1.0512,-2.1565;2.3876,-.1944,-2.0857;1.7941,-3.8867,1.0209;2.3307,-3.0881,.8748;2.1686,-1.6355,-2.5084;1.2738,-3.6675,1.8187;-.3617,2.2824,-3.4214;.0573,2.7618,-4.1428;-1.9632,2.864,1.845;-1.3758,2.1145,2.0497;-2.7959,-3.3393,.1379;-3.201,-2.5947,-.3207;-.2076,-3.1621,-.6554;.0805,-2.974,-1.573;.5621,-3.4957,-.1397;1.4786,-.6025,3.8188;2.3265,-.6117,3.3632;1.0901,-1.4852,3.6326;-1.5918,4.0275,-1.8439;-.9747,4.2383,-1.12;-2.2702,3.4691,-1.4129;.0168,.8662,2.0635;.6774,1.4404,1.6159;.5201,.3731,2.7522;-.4998,-.4843,-.2062;-.3333,-.1342,.6988;-.3074,-1.4469,-.2097;-3.3093,2.3552,-.4463;-2.8544,2.4805,.4228;-4.1944,2.7129,-.3228;2.9038,-1.2882,.5548;2.0255,-.9597,.78;2.9234,-1.2578,-.4328;1.2461,1.0736,-1.624;.6003,.4762,-1.1837;.729,1.5472,-2.3148;-2.1322,-2.1126,2.4757;-2.4103,-2.5859,1.6582;-1.9539,-1.2149,2.1779;.4023,-2.2542,-3.1653;.3038,-2.8712,-3.8965;-.2619,-1.5408,-3.327;-.0288,4.4635,.4789;.3027,5.323,.7559;.7202,3.8435,.5783;-1.48,-.338,-3.6104;-1.0902,.5529,-3.6107;-2.078,-.338,-2.836;4.0329,1.0924,1.5769;3.8675,1.024,2.5227;3.7404,.2321,1.2189;.2932,-2.9824,3.1906;.1754,-3.5578,3.9531;-.6186,-2.6989,2.9239;-3.0021,-.3269,-1.2516;-3.2483,.5889,-1.0259;-2.1474,-.441,-.7855; 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 4479 GEPOL Volume 2398.2472 GEPOL Surface-area 1830.6281 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 1.3s) Overall time for CPCM initialization 1.4s -1602.09413936 2606.75269675 -4208.84683611 -7407.85838405 3199.01154794 -0.14120869 -3193.96278682 1591.86864746 2.00642358 104.999946550259 104.999946550259 209.999893100518 -105.218711912608 -9.401362040408 -114.620073953017 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 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