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:-.4889,-2.3445,.3751;-1.2685,-1.9522,-.059;-.3437,-1.771,1.1544;-3.4165,-.7542,-.8913;-.3827,1.8486,-1.6559;.5991,-.7485,-2.0276;2.1708,.9318,-.171;2.9866,1.1963,-.6109;-1.8139,1.2834,.9452;-1.2348,.7425,1.5105;1.8683,.1089,-.6434;-1.2066,1.7518,.3342;-.0902,2.4284,-.9323;.7374,2.0133,-.6192;-2.4608,-.6726,-.7928;-2.3203,.0479,-.1264;1.2383,-1.2126,-1.4594;.6836,-1.6632,-.7847;-.8033,.31,-2.7047;-1.4941,-.0674,-2.1157;-1.1638,.2612,-3.5964;2.4565,-.0303,2.3589;2.4409,.3635,1.4566;2.8473,-.9113,2.2296;-.194,-.5193,2.4252;-.4671,-.7733,3.3142;.7762,-.3371,2.4783; 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 614.4072589885 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 3.251e-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 0.015 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 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:-.4889,-2.3445,.3751;-1.2685,-1.9522,-.059;-.3437,-1.771,1.1544;-3.4165,-.7542,-.8913;-.3827,1.8486,-1.6559;.5991,-.7485,-2.0276;2.1708,.9318,-.171;2.9866,1.1963,-.6109;-1.8139,1.2834,.9452;-1.2348,.7425,1.5105;1.8683,.1089,-.6434;-1.2066,1.7518,.3342;-.0902,2.4284,-.9323;.7374,2.0133,-.6192;-2.4608,-.6726,-.7928;-2.3203,.0479,-.1264;1.2383,-1.2126,-1.4594;.6836,-1.6632,-.7847;-.8033,.31,-2.7047;-1.4941,-.0674,-2.1157;-1.1638,.2612,-3.5964;2.4565,-.0303,2.3589;2.4409,.3635,1.4566;2.8473,-.9113,2.2296;-.194,-.5193,2.4252;-.4671,-.7733,3.3142;.7762,-.3371,2.4783; 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 1944 GEPOL Volume 1038.9793 GEPOL Surface-area 810.9019 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -686.59775151 614.40725899 -1301.00501050 -2171.14945304 870.14444253 -0.06961719 -1368.80700486 682.20925335 2.00643277 44.999990018399 44.999990018399 89.999980036799 -45.091140129579 -4.024125204309 -49.115265333888 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 -530.3389 -530.3205 -530.2845 -530.2554 -530.1564 -529.8639 -529.8419 -529.8327 -529.7902 -30.5635 -30.3872 -30.2790 -30.0134 -29.9518 -29.8922 -29.6137 -29.5424 -29.3612 -16.3569 -16.1591 -16.0344 -15.9307 -15.8204 -15.7648 -15.6439 -15.6269 -15.5553 -13.3671 -13.1324 -12.6425 -12.5377 -12.4161 -12.1296 -11.9923 -11.7651 -11.3322 -10.2135 -10.1666 -10.1003 -10.0674 -10.0095 -9.8713 -9.8245 -9.7458 -9.7221 2.7828 3.8590 4.2744 4.9603 5.0476 5.6405 5.9767 6.9764 7.5121 7.8638 8.4305 8.6684 8.9394 9.2688 9.3358 9.5845 9.8348 9.9421 22.1460 22.8253 22.9610 23.1804 23.3175 23.5495 23.9681 24.6175 24.9838 25.1282 25.2982 25.4089 26.1526 26.3355 26.5264 26.6398 27.2757 27.4984 27.8900 28.2480 28.3302 28.7546 29.6385 29.8050 30.1421 30.5083 30.5555 30.8933 31.1540 31.8857 32.0436 32.3307 32.6196 32.8093 33.4600 33.6611 33.7007 34.5347 35.1369 36.2285 37.6077 38.3345 38.5079 39.2384 40.7356 46.2276 47.6818 47.9631 48.1428 48.2410 48.2523 48.3918 48.4249 48.4681 48.5179 48.5608 48.5977 48.6677 48.7588 48.8052 48.8617 48.9344 48.9596 49.0715 49.1640 49.1807 49.4060 49.5102 50.0464 50.6445 50.9339 51.8492 52.7851 53.0669 53.3815 53.4970 53.8841 54.7041 55.0245 55.2327 56.3013 67.8569 68.3808 68.8992 69.2618 69.2927 69.7273 70.1304 70.4644 70.8262 73.5050 73.9443 74.2668 74.6596 74.7725 74.8403 74.9177 75.4776 75.5972 686.5940 688.4586 691.9693 693.0084 693.5144 695.1209 695.3465 696.0656 696.5237 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 -0.943173 0.449314 0.453010 0.470035 0.447881 0.450757 -0.898785 0.468493 -0.943403 0.453324 0.469090 0.447361 -0.937900 0.451042 -0.899954 0.465261 -0.942477 0.449300 -0.900126 0.468579 0.467963 -0.910829 0.466715 0.459622 -0.898268 0.468333 0.468832 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 8.9432 0.5507 0.5470 0.5300 0.5521 0.5492 8.8988 0.5315 8.9434 0.5467 0.5309 0.5526 8.9379 0.5490 8.9000 0.5347 8.9425 0.5507 8.9001 0.5314 0.5320 8.9108 0.5333 0.5404 8.8983 0.5317 0.5312 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 -0.9432 0.4493 0.4530 0.4700 0.4479 0.4508 -0.8988 0.4685 -0.9434 0.4533 0.4691 0.4474 -0.9379 0.4510 -0.9000 0.4653 -0.9425 0.4493 -0.9001 0.4686 0.4680 -0.9108 0.4667 0.4596 -0.8983 0.4683 0.4688 1.5977 0.8175 0.8195 0.7647 0.8199 0.8186 1.6911 0.7650 1.5980 0.8156 0.8071 0.8284 1.6007 0.8191 1.6826 0.8097 1.6014 0.8277 1.6761 0.8014 0.7669 1.6371 0.8049 0.7737 1.6853 0.7654 0.8057 1.5977 0.8175 0.8195 0.7647 0.8199 0.8186 1.6911 0.7650 1.5980 0.8156 0.8071 0.8284 1.6007 0.8191 1.6826 0.8097 1.6014 0.8277 1.6761 0.8014 0.7669 1.6371 0.8049 0.7737 1.6853 0.7654 0.8057 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7078 0.6842 0.1608 0.1090 0.1346 0.7626 0.7092 0.1101 0.6992 0.1182 0.7639 0.6159 0.1236 0.1442 0.6979 0.6765 0.1794 0.1164 0.1856 0.1528 0.6956 0.6268 0.1456 0.6684 0.6507 0.7643 0.6608 0.7738 0.1715 0.7637 0.6325 0 1 0 2 0 17 1 14 2 24 3 14 4 12 4 18 5 16 5 18 6 7 6 10 6 13 6 22 8 9 8 11 8 15 9 24 10 16 11 12 12 13 14 15 14 19 16 17 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010795447 -686.525003012813 -0.32284 0.05752 -0.26532 -0.82614 -0.01658 -0.84272 -0.61677 0.04166 -0.57511 1.05419 2.67954 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:-.4887,-2.3435,.3699;-1.2724,-1.9504,-.0515;-.3517,-1.7816,1.159;-3.4187,-.7541,-.8968;-.38,1.8507,-1.6583;.5984,-.7528,-2.0306;2.1719,.9312,-.168;2.9863,1.202,-.6047;-1.8093,1.2724,.9458;-1.2268,.7412,1.5178;1.872,.1156,-.6515;-1.2028,1.7469,.3394;-.0922,2.4196,-.9244;.7447,2.0097,-.6348;-2.4654,-.6718,-.7918;-2.327,.0548,-.1332;1.2403,-1.2071,-1.4564;.6821,-1.6637,-.7891;-.8055,.3086,-2.7045;-1.5015,-.0599,-2.1168;-1.1621,.2602,-3.5968;2.4542,-.0241,2.3587;2.4429,.3537,1.451;2.8399,-.9001,2.2446;-.19,-.5201,2.4245;-.4606,-.7765,3.3118;.7777,-.3305,2.4784; 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 614.8913946623 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 3.228e-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 0.008 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:-.4887,-2.3435,.3699;-1.2724,-1.9504,-.0515;-.3517,-1.7816,1.159;-3.4187,-.7541,-.8968;-.38,1.8507,-1.6583;.5984,-.7528,-2.0306;2.1719,.9312,-.168;2.9863,1.202,-.6047;-1.8093,1.2724,.9458;-1.2268,.7412,1.5178;1.872,.1156,-.6515;-1.2028,1.7469,.3394;-.0922,2.4196,-.9244;.7447,2.0097,-.6348;-2.4654,-.6718,-.7918;-2.327,.0548,-.1332;1.2403,-1.2071,-1.4564;.6821,-1.6637,-.7891;-.8055,.3086,-2.7045;-1.5015,-.0599,-2.1168;-1.1621,.2602,-3.5968;2.4542,-.0241,2.3587;2.4429,.3537,1.451;2.8399,-.9001,2.2446;-.19,-.5201,2.4245;-.4606,-.7765,3.3118;.7777,-.3305,2.4784; 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 1038.0533 GEPOL Surface-area 809.6813 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -686.59799425 614.89139466 -1301.48938891 -2172.15659895 870.66721004 -0.06891789 -1368.84647811 682.24848386 2.00637526 44.999998912021 44.999998912021 89.999997824043 -45.096821885157 -4.024785373946 -49.121607259103 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 -530.3324 -530.2976 -530.2702 -530.2472 -530.1096 -529.8633 -529.8282 -529.8246 -529.7874 -30.5778 -30.4028 -30.2928 -30.0167 -29.9688 -29.9118 -29.6334 -29.5457 -29.3671 -16.3639 -16.1743 -16.0460 -15.9367 -15.8564 -15.7590 -15.6332 -15.6213 -15.5464 -13.3777 -13.1411 -12.6488 -12.5382 -12.4376 -12.1203 -12.0004 -11.7805 -11.3269 -10.2041 -10.1667 -10.1059 -10.0692 -10.0079 -9.8760 -9.8276 -9.7422 -9.7186 2.8056 3.8855 4.2888 4.9751 5.1085 5.6607 5.9936 6.9834 7.5119 7.8951 8.4696 8.6771 8.9619 9.2815 9.3751 9.5924 9.8557 9.9956 22.1154 22.8253 22.9519 23.1576 23.3370 23.5343 23.9673 24.6225 24.9811 25.1363 25.3091 25.4068 26.1636 26.3309 26.5611 26.6428 27.2840 27.5170 27.9572 28.2768 28.3611 28.7665 29.6361 29.8447 30.1551 30.5253 30.5921 30.8993 31.1597 31.9234 32.1131 32.3388 32.6966 32.8168 33.4754 33.6743 33.7296 34.5758 35.1313 36.2411 37.5984 38.3121 38.4459 39.1926 40.6126 46.2779 47.6899 47.9536 48.1565 48.2305 48.2472 48.3864 48.4141 48.4627 48.5010 48.5552 48.5950 48.6670 48.7469 48.7985 48.8354 48.9375 48.9510 49.0781 49.1340 49.1821 49.3792 49.4610 50.0721 50.6676 50.9444 51.8608 52.7709 53.0613 53.3956 53.5158 53.9031 54.6791 54.9974 55.1997 56.2703 67.9616 68.6042 68.8915 69.3491 69.3726 69.7472 70.1984 70.5292 70.9307 73.5921 74.0186 74.2373 74.6905 74.7950 74.8734 75.0259 75.5777 75.7170 686.6271 688.5289 691.9808 692.9936 693.5490 695.1804 695.3613 696.1067 696.5583 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 -0.942235 0.449139 0.452774 0.469602 0.447795 0.450685 -0.898912 0.468420 -0.944433 0.453276 0.469700 0.447908 -0.937105 0.450985 -0.900418 0.465667 -0.942426 0.449490 -0.899936 0.468189 0.467790 -0.910905 0.466767 0.459399 -0.898205 0.468088 0.468903 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 8.9422 0.5509 0.5472 0.5304 0.5522 0.5493 8.8989 0.5316 8.9444 0.5467 0.5303 0.5521 8.9371 0.5490 8.9004 0.5343 8.9424 0.5505 8.8999 0.5318 0.5322 8.9109 0.5332 0.5406 8.8982 0.5319 0.5311 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 -0.9422 0.4491 0.4528 0.4696 0.4478 0.4507 -0.8989 0.4684 -0.9444 0.4533 0.4697 0.4479 -0.9371 0.4510 -0.9004 0.4657 -0.9424 0.4495 -0.8999 0.4682 0.4678 -0.9109 0.4668 0.4594 -0.8982 0.4681 0.4689 1.5988 0.8176 0.8195 0.7651 0.8196 0.8184 1.6912 0.7650 1.5970 0.8159 0.8065 0.8278 1.6020 0.8192 1.6817 0.8094 1.6016 0.8275 1.6759 0.8019 0.7671 1.6370 0.8050 0.7736 1.6856 0.7655 0.8058 1.5988 0.8176 0.8195 0.7651 0.8196 0.8184 1.6912 0.7650 1.5970 0.8159 0.8065 0.8278 1.6020 0.8192 1.6817 0.8094 1.6016 0.8275 1.6759 0.8019 0.7671 1.6370 0.8050 0.7736 1.6856 0.7655 0.8058 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.7084 0.6854 0.1606 0.1089 0.1340 0.7629 0.7099 0.1096 0.6996 0.1180 0.7641 0.6153 0.1241 0.1449 0.6973 0.6756 0.1798 0.1173 0.1858 0.1533 0.6956 0.6262 0.1456 0.6685 0.6512 0.7645 0.6605 0.7740 0.1719 0.7639 0.6323 0 1 0 2 0 17 1 14 2 24 3 14 4 12 4 18 5 16 5 18 6 7 6 10 6 13 6 22 8 9 8 11 8 15 9 24 10 16 11 12 12 13 14 15 14 19 16 17 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010795162 -686.525227855852 -0.32473 0.06466 -0.26007 -0.80340 -0.01778 -0.82118 -0.64066 0.04093 -0.59973 1.04959 2.66785 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:-.4926,-2.3469,.3661;-1.274,-1.9467,-.0511;-.3488,-1.7845,1.1533;-3.4244,-.7466,-.8992;-.379,1.8483,-1.6553;.5979,-.7517,-2.0306;2.1753,.9305,-.1696;2.9895,1.1997,-.607;-1.8039,1.2684,.9446;-1.2244,.7358,1.5191;1.8745,.1141,-.6506;-1.1938,1.7393,.3388;-.0892,2.4187,-.9236;.7427,2.002,-.6318;-2.4717,-.6666,-.7931;-2.3286,.0501,-.1248;1.2409,-1.2052,-1.4566;.6809,-1.6585,-.7883;-.8084,.3092,-2.7064;-1.5033,-.0617,-2.1198;-1.1625,.2593,-3.5993;2.4506,-.0154,2.3602;2.4401,.3575,1.4507;2.8368,-.889,2.253;-.1891,-.5212,2.4244;-.4577,-.7795,3.3111;.778,-.3294,2.4775; 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 614.9133300086 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 3.216e-02 Time for diagonalization 0.011 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 0.021 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 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:-.4926,-2.3469,.3661;-1.274,-1.9467,-.0511;-.3488,-1.7845,1.1533;-3.4244,-.7466,-.8992;-.379,1.8483,-1.6553;.5979,-.7517,-2.0306;2.1753,.9305,-.1696;2.9895,1.1997,-.607;-1.8039,1.2684,.9446;-1.2244,.7358,1.5191;1.8745,.1141,-.6506;-1.1938,1.7393,.3388;-.0892,2.4187,-.9236;.7427,2.002,-.6318;-2.4717,-.6666,-.7931;-2.3286,.0501,-.1248;1.2409,-1.2052,-1.4566;.6809,-1.6585,-.7883;-.8084,.3092,-2.7064;-1.5033,-.0617,-2.1198;-1.1625,.2593,-3.5993;2.4506,-.0154,2.3602;2.4401,.3575,1.4507;2.8368,-.889,2.253;-.1891,-.5212,2.4244;-.4577,-.7795,3.3111;.778,-.3294,2.4775; 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 1947 GEPOL Volume 1037.6790 GEPOL Surface-area 809.4877 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -686.59799467 614.91333001 -1301.51132468 -2172.17492237 870.66359769 -0.06908750 -1368.87188183 682.27388716 2.00633779 44.999985961852 44.999985961852 89.999971923704 -45.099417433908 -4.024946763117 -49.124364197025 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 -530.3356 -530.2904 -530.2737 -530.2492 -530.1332 -529.8713 -529.8395 -529.8233 -529.8070 -30.5864 -30.4091 -30.3002 -30.0196 -29.9843 -29.9244 -29.6475 -29.5520 -29.3748 -16.3682 -16.1860 -16.0543 -15.9499 -15.8801 -15.7560 -15.6278 -15.6222 -15.5483 -13.3789 -13.1506 -12.6559 -12.5403 -12.4405 -12.1294 -12.0046 -11.7849 -11.3362 -10.2090 -10.1708 -10.1119 -10.0694 -10.0196 -9.8744 -9.8278 -9.7539 -9.7277 2.8043 3.8895 4.2907 4.9773 5.1250 5.6628 5.9935 6.9848 7.5163 7.9020 8.4826 8.6774 8.9625 9.2833 9.3836 9.5947 9.8651 10.0090 22.1251 22.8213 22.9435 23.1708 23.3377 23.5327 23.9775 24.6293 24.9716 25.1298 25.3022 25.4086 26.1771 26.3356 26.5622 26.6524 27.2940 27.5114 27.9559 28.2885 28.3727 28.7620 29.6116 29.8498 30.1556 30.5214 30.6076 30.8847 31.1481 31.9364 32.1315 32.3534 32.7042 32.8219 33.4780 33.6784 33.7200 34.6005 35.1446 36.2533 37.6074 38.3097 38.4588 39.2020 40.6819 46.2849 47.6939 47.9406 48.1563 48.2259 48.2474 48.3828 48.4036 48.4594 48.4914 48.5518 48.5909 48.6686 48.7356 48.7962 48.8346 48.9382 48.9488 49.0710 49.1252 49.1807 49.3786 49.4698 50.0584 50.6653 50.9314 51.8619 52.7862 53.0567 53.3802 53.5233 53.8969 54.6837 55.0088 55.2099 56.2837 67.9956 68.6749 68.9106 69.3718 69.3976 69.7592 70.2196 70.5078 70.9678 73.5631 74.0464 74.2555 74.7917 74.8148 74.8744 75.0708 75.5302 75.7509 686.6394 688.5374 691.9921 693.0016 693.5562 695.1891 695.3594 696.1343 696.5582 -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 -0.941660 0.448973 0.452794 0.469543 0.447803 0.450611 -0.899119 0.468538 -0.944837 0.453505 0.469998 0.447805 -0.937080 0.451095 -0.901090 0.465790 -0.941907 0.449444 -0.900120 0.468208 0.467855 -0.911702 0.467177 0.459763 -0.898625 0.468077 0.469162 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 8.9417 0.5510 0.5472 0.5305 0.5522 0.5494 8.8991 0.5315 8.9448 0.5465 0.5300 0.5522 8.9371 0.5489 8.9011 0.5342 8.9419 0.5506 8.9001 0.5318 0.5321 8.9117 0.5328 0.5402 8.8986 0.5319 0.5308 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 -0.9417 0.4490 0.4528 0.4695 0.4478 0.4506 -0.8991 0.4685 -0.9448 0.4535 0.4700 0.4478 -0.9371 0.4511 -0.9011 0.4658 -0.9419 0.4494 -0.9001 0.4682 0.4679 -0.9117 0.4672 0.4598 -0.8986 0.4681 0.4692 1.5995 0.8178 0.8193 0.7652 0.8196 0.8184 1.6910 0.7650 1.5966 0.8157 0.8061 0.8280 1.6022 0.8191 1.6804 0.8093 1.6023 0.8274 1.6755 0.8020 0.7670 1.6362 0.8047 0.7732 1.6851 0.7655 0.8056 1.5995 0.8178 0.8193 0.7652 0.8196 0.8184 1.6910 0.7650 1.5966 0.8157 0.8061 0.8280 1.6022 0.8191 1.6804 0.8093 1.6023 0.8274 1.6755 0.8020 0.7670 1.6362 0.8047 0.7732 1.6851 0.7655 0.8056 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.7089 0.6861 0.1603 0.1086 0.1332 0.7629 0.7101 0.1094 0.6999 0.1177 0.7639 0.6149 0.1243 0.1451 0.6965 0.6752 0.1803 0.1180 0.1859 0.1537 0.6953 0.6255 0.1454 0.6688 0.6515 0.7645 0.6599 0.7736 0.1722 0.7639 0.6318 0 1 0 2 0 17 1 14 2 24 3 14 4 12 4 18 5 16 5 18 6 7 6 10 6 13 6 22 8 9 8 11 8 15 9 24 10 16 11 12 12 13 14 15 14 19 16 17 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010800304 -686.525266684674 -0.31636 0.07055 -0.24581 -0.81957 -0.01902 -0.83859 -0.62112 0.03917 -0.58195 1.04992 2.66868 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:-.494,-2.3484,.3622;-1.2759,-1.9472,-.0531;-.3506,-1.787,1.1499;-3.4294,-.7422,-.8999;-.3765,1.8452,-1.6536;.598,-.7496,-2.0306;2.1791,.9288,-.1707;2.9933,1.1977,-.6082;-1.7992,1.2629,.9478;-1.2177,.7279,1.5184;1.8774,.1121,-.651;-1.1912,1.7343,.3399;-.0883,2.414,-.9199;.7456,1.9984,-.6316;-2.4769,-.6638,-.7911;-2.3316,.0575,-.128;1.2416,-1.2037,-1.4579;.6804,-1.6575,-.7908;-.8112,.3074,-2.7078;-1.5072,-.0608,-2.1209;-1.1645,.2579,-3.601;2.4472,-.006,2.3628;2.4378,.3647,1.4523;2.8356,-.8794,2.2603;-.1883,-.5235,2.4249;-.4556,-.7818,3.3121;.7782,-.3275,2.4776; 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 614.9267569134 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 3.211e-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 0.012 sec Total time needed 0.021 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 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:-.494,-2.3484,.3622;-1.2759,-1.9472,-.0531;-.3506,-1.787,1.1499;-3.4294,-.7422,-.8999;-.3765,1.8452,-1.6536;.598,-.7496,-2.0306;2.1791,.9288,-.1707;2.9933,1.1977,-.6082;-1.7992,1.2629,.9478;-1.2177,.7279,1.5184;1.8774,.1121,-.651;-1.1912,1.7343,.3399;-.0883,2.414,-.9199;.7456,1.9984,-.6316;-2.4769,-.6638,-.7911;-2.3316,.0575,-.128;1.2416,-1.2037,-1.4579;.6804,-1.6575,-.7908;-.8112,.3074,-2.7078;-1.5072,-.0608,-2.1209;-1.1645,.2579,-3.601;2.4472,-.006,2.3628;2.4378,.3647,1.4523;2.8356,-.8794,2.2603;-.1883,-.5235,2.4249;-.4556,-.7818,3.3121;.7782,-.3275,2.4776; 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 1037.6301 GEPOL Surface-area 809.6353 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -686.59803081 614.92675691 -1301.52478772 -2172.20149290 870.67670518 -0.06903341 -1368.86611551 682.26808470 2.00634640 44.999988541235 44.999988541235 89.999977082471 -45.099016083078 -4.024982891130 -49.123998974208 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 -530.3323 -530.2787 -530.2683 -530.2480 -530.1221 -529.8754 -529.8418 -529.8159 -529.8101 -30.5836 -30.4028 -30.2984 -30.0163 -29.9850 -29.9203 -29.6457 -29.5514 -29.3738 -16.3688 -16.1843 -16.0546 -15.9482 -15.8826 -15.7546 -15.6246 -15.6191 -15.5449 -13.3783 -13.1517 -12.6526 -12.5333 -12.4447 -12.1292 -11.9976 -11.7848 -11.3342 -10.2051 -10.1693 -10.1105 -10.0677 -10.0144 -9.8737 -9.8264 -9.7562 -9.7269 2.8058 3.8897 4.2925 4.9775 5.1310 5.6630 5.9936 6.9878 7.5210 7.9010 8.4860 8.6751 8.9663 9.2783 9.3931 9.6065 9.8717 10.0182 22.1296 22.8226 22.9435 23.1756 23.3429 23.5325 23.9740 24.6271 24.9629 25.1155 25.3000 25.4054 26.1734 26.3347 26.5680 26.6568 27.2915 27.5079 27.9666 28.2920 28.3807 28.7542 29.5973 29.8574 30.1601 30.5175 30.6222 30.8844 31.1500 31.9473 32.1423 32.3583 32.7078 32.8308 33.4746 33.6893 33.7203 34.6064 35.1436 36.2564 37.5991 38.3182 38.4342 39.2142 40.6754 46.2981 47.6969 47.9396 48.1604 48.2321 48.2555 48.3853 48.4042 48.4605 48.4919 48.5538 48.5945 48.6718 48.7377 48.7986 48.8365 48.9392 48.9485 49.0696 49.1252 49.1852 49.3754 49.4621 50.0620 50.6622 50.9347 51.8674 52.8061 53.0622 53.3728 53.5341 53.8898 54.6797 55.0116 55.2144 56.3021 67.9953 68.6752 68.8940 69.3876 69.4001 69.7501 70.2228 70.5168 71.0269 73.5954 74.0556 74.2405 74.7764 74.8374 74.8666 75.1129 75.5273 75.7805 686.6483 688.5489 692.0034 693.0024 693.5620 695.2026 695.3530 696.1668 696.5637 -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 -0.941123 0.448851 0.452730 0.469352 0.447753 0.450615 -0.899175 0.468565 -0.945575 0.453591 0.470182 0.447920 -0.936742 0.451139 -0.901496 0.465808 -0.941739 0.449450 -0.900016 0.467989 0.467907 -0.911531 0.467216 0.459834 -0.898713 0.468035 0.469174 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 8.9411 0.5511 0.5473 0.5306 0.5522 0.5494 8.8992 0.5314 8.9456 0.5464 0.5298 0.5521 8.9367 0.5489 8.9015 0.5342 8.9417 0.5505 8.9000 0.5320 0.5321 8.9115 0.5328 0.5402 8.8987 0.5320 0.5308 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 -0.9411 0.4489 0.4527 0.4694 0.4478 0.4506 -0.8992 0.4686 -0.9456 0.4536 0.4702 0.4479 -0.9367 0.4511 -0.9015 0.4658 -0.9417 0.4495 -0.9000 0.4680 0.4679 -0.9115 0.4672 0.4598 -0.8987 0.4680 0.4692 1.6000 0.8179 0.8193 0.7653 0.8195 0.8184 1.6911 0.7650 1.5959 0.8159 0.8059 0.8279 1.6028 0.8191 1.6796 0.8093 1.6026 0.8273 1.6754 0.8022 0.7670 1.6366 0.8047 0.7732 1.6850 0.7656 0.8056 1.6000 0.8179 0.8193 0.7653 0.8195 0.8184 1.6911 0.7650 1.5959 0.8159 0.8059 0.8279 1.6028 0.8191 1.6796 0.8093 1.6026 0.8273 1.6754 0.8022 0.7670 1.6366 0.8047 0.7732 1.6850 0.7656 0.8056 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.7093 0.6867 0.1601 0.1084 0.1326 0.7630 0.7104 0.1091 0.7000 0.1176 0.7639 0.6146 0.1245 0.1453 0.6956 0.6747 0.1808 0.1191 0.1860 0.1542 0.6951 0.6249 0.1453 0.6690 0.6518 0.7644 0.6597 0.7735 0.1728 0.7640 0.6312 0 1 0 2 0 17 1 14 2 24 3 14 4 12 4 18 5 16 5 18 6 7 6 10 6 13 6 22 8 9 8 11 8 15 9 24 10 16 11 12 12 13 14 15 14 19 16 17 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010800663 -686.525291858254 -0.31105 0.07740 -0.23365 -0.80948 -0.01947 -0.82895 -0.63161 0.03862 -0.59299 1.04565 2.65783 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:-.498,-2.3501,.3535;-1.2812,-1.9471,-.0579;-.3541,-1.7925,1.1434;-3.4405,-.7303,-.9007;-.3734,1.8395,-1.6499;.5975,-.7468,-2.0322;2.1864,.9249,-.1732;3.0008,1.1952,-.6099;-1.7906,1.2526,.951;-1.2112,.7138,1.5211;1.8835,.1094,-.6555;-1.1804,1.7237,.3442;-.0849,2.4055,-.914;.7522,1.9908,-.6315;-2.4875,-.6572,-.7914;-2.3344,.0598,-.1245;1.2419,-1.2014,-1.4609;.6793,-1.6581,-.797;-.8161,.3051,-2.7101;-1.5145,-.0582,-2.1233;-1.1674,.2553,-3.6042;2.4399,.0146,2.3679;2.4355,.3768,1.4536;2.8353,-.8587,2.2793;-.1874,-.5281,2.4245;-.4525,-.7867,3.3125;.7775,-.3216,2.4773; 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 614.9611022611 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 3.205e-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 0.010 sec Total time needed 0.020 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:-.498,-2.3501,.3535;-1.2812,-1.9471,-.0579;-.3541,-1.7925,1.1434;-3.4405,-.7303,-.9007;-.3734,1.8395,-1.6499;.5975,-.7468,-2.0322;2.1864,.9249,-.1732;3.0008,1.1952,-.6099;-1.7906,1.2526,.951;-1.2112,.7138,1.5211;1.8835,.1094,-.6555;-1.1804,1.7237,.3442;-.0849,2.4055,-.914;.7522,1.9908,-.6315;-2.4875,-.6572,-.7914;-2.3344,.0598,-.1245;1.2419,-1.2014,-1.4609;.6793,-1.6581,-.797;-.8161,.3051,-2.7101;-1.5145,-.0582,-2.1233;-1.1674,.2553,-3.6042;2.4399,.0146,2.3679;2.4355,.3768,1.4536;2.8353,-.8587,2.2793;-.1874,-.5281,2.4245;-.4525,-.7867,3.3125;.7775,-.3216,2.4773; 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 1943 GEPOL Volume 1037.5100 GEPOL Surface-area 809.7757 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -686.59810014 614.96110226 -1301.55920240 -2172.29384209 870.73463969 -0.06885557 -1368.85848359 682.26038345 2.00635786 44.999990219869 44.999990219869 89.999980439737 -45.098189456368 -4.025052406760 -49.123241863128 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 -530.3329 -530.2650 -530.2628 -530.2466 -530.1236 -529.8800 -529.8470 -529.8219 -529.8037 -30.5790 -30.3920 -30.2949 -30.0097 -29.9860 -29.9118 -29.6419 -29.5489 -29.3693 -16.3672 -16.1791 -16.0551 -15.9494 -15.8858 -15.7523 -15.6223 -15.6168 -15.5421 -13.3786 -13.1548 -12.6485 -12.5240 -12.4475 -12.1246 -11.9871 -11.7835 -11.3275 -10.2003 -10.1683 -10.1101 -10.0640 -10.0083 -9.8740 -9.8249 -9.7608 -9.7237 2.8080 3.8880 4.2913 4.9754 5.1314 5.6604 5.9927 6.9861 7.5236 7.9006 8.4939 8.6657 8.9746 9.2723 9.4044 9.6255 9.8871 10.0320 22.1318 22.8220 22.9444 23.1806 23.3522 23.5314 23.9764 24.6203 24.9417 25.0890 25.2959 25.3997 26.1667 26.3295 26.5585 26.6605 27.2859 27.4888 27.9717 28.2944 28.3903 28.7362 29.5740 29.8641 30.1667 30.5112 30.6392 30.8759 31.1516 31.9643 32.1439 32.3641 32.7198 32.8460 33.4673 33.6943 33.7215 34.6221 35.1549 36.2450 37.5823 38.3140 38.4098 39.2129 40.6644 46.3156 47.7037 47.9338 48.1675 48.2425 48.2699 48.3907 48.4078 48.4619 48.4939 48.5561 48.5997 48.6779 48.7406 48.8026 48.8341 48.9394 48.9461 49.0674 49.1216 49.1905 49.3712 49.4540 50.0688 50.6644 50.9461 51.8752 52.8312 53.0678 53.3557 53.5474 53.8790 54.6763 55.0023 55.2164 56.3089 67.9880 68.6649 68.8578 69.3875 69.4334 69.7255 70.2292 70.5284 71.1020 73.6052 74.0460 74.2016 74.8174 74.8478 74.8802 75.1607 75.5413 75.8342 686.6611 688.5569 692.0139 692.9969 693.5725 695.2239 695.3324 696.2144 696.5768 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 -0.940312 0.448679 0.452782 0.469073 0.447732 0.450678 -0.899297 0.468666 -0.946722 0.453889 0.470554 0.448016 -0.936456 0.451291 -0.902327 0.465826 -0.941540 0.449575 -0.900062 0.467785 0.467953 -0.911662 0.467558 0.459967 -0.898959 0.467996 0.469317 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 8.9403 0.5513 0.5472 0.5309 0.5523 0.5493 8.8993 0.5313 8.9467 0.5461 0.5294 0.5520 8.9365 0.5487 8.9023 0.5342 8.9415 0.5504 8.9001 0.5322 0.5320 8.9117 0.5324 0.5400 8.8990 0.5320 0.5307 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 -0.9403 0.4487 0.4528 0.4691 0.4477 0.4507 -0.8993 0.4687 -0.9467 0.4539 0.4706 0.4480 -0.9365 0.4513 -0.9023 0.4658 -0.9415 0.4496 -0.9001 0.4678 0.4680 -0.9117 0.4676 0.4600 -0.8990 0.4680 0.4693 1.6009 0.8180 0.8191 0.7656 0.8194 0.8183 1.6912 0.7649 1.5948 0.8159 0.8054 0.8278 1.6034 0.8190 1.6780 0.8093 1.6030 0.8270 1.6750 0.8025 0.7669 1.6368 0.8044 0.7731 1.6850 0.7656 0.8055 1.6009 0.8180 0.8191 0.7656 0.8194 0.8183 1.6912 0.7649 1.5948 0.8159 0.8054 0.8278 1.6034 0.8190 1.6780 0.8093 1.6030 0.8270 1.6750 0.8025 0.7669 1.6368 0.8044 0.7731 1.6850 0.7656 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 0.7099 0.6875 0.1597 0.1078 0.1316 0.7632 0.7106 0.1087 0.7000 0.1176 0.7637 0.6139 0.1250 0.1456 0.6937 0.6738 0.1819 0.1209 0.1862 0.1549 0.6945 0.6238 0.1453 0.6692 0.6522 0.7643 0.6590 0.7733 0.1738 0.7640 0.6301 0 1 0 2 0 17 1 14 2 24 3 14 4 12 4 18 5 16 5 18 6 7 6 10 6 13 6 22 8 9 8 11 8 15 9 24 10 16 11 12 12 13 14 15 14 19 16 17 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010799457 -686.525321394871 -0.29589 0.08870 -0.20719 -0.80506 -0.01970 -0.82476 -0.62426 0.03886 -0.58540 1.03240 2.62415 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:-.5008,-2.3501,.3498;-1.2834,-1.9473,-.063;-.3546,-1.7925,1.1391;-3.4441,-.7255,-.8991;-.3715,1.8362,-1.6472;.5965,-.7461,-2.0348;2.1899,.9226,-.1746;3.0045,1.1914,-.6119;-1.7879,1.249,.9531;-1.2082,.7084,1.5216;1.8857,.1063,-.6555;-1.1789,1.721,.3458;-.0808,2.402,-.9122;.7547,1.9863,-.6268;-2.4906,-.655,-.7916;-2.3355,.0618,-.1245;1.2404,-1.2017,-1.4635;.6788,-1.6574,-.7983;-.8182,.305,-2.7094;-1.5152,-.0621,-2.1234;-1.1696,.2552,-3.6035;2.4379,.0237,2.3717;2.4329,.3871,1.4578;2.8369,-.8477,2.2811;-.1867,-.5305,2.4229;-.4543,-.7871,3.3109;.7782,-.323,2.4779; 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 615.0093328958 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 3.208e-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 0.010 sec Total time needed 0.020 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:-.5008,-2.3501,.3498;-1.2834,-1.9473,-.063;-.3546,-1.7925,1.1391;-3.4441,-.7255,-.8991;-.3715,1.8362,-1.6472;.5965,-.7461,-2.0348;2.1899,.9226,-.1746;3.0045,1.1914,-.6119;-1.7879,1.249,.9531;-1.2082,.7084,1.5216;1.8857,.1063,-.6555;-1.1789,1.721,.3458;-.0808,2.402,-.9122;.7547,1.9863,-.6268;-2.4906,-.655,-.7916;-2.3355,.0618,-.1245;1.2404,-1.2017,-1.4635;.6788,-1.6574,-.7983;-.8182,.305,-2.7094;-1.5152,-.0621,-2.1234;-1.1696,.2552,-3.6035;2.4379,.0237,2.3717;2.4329,.3871,1.4578;2.8369,-.8477,2.2811;-.1867,-.5305,2.4229;-.4543,-.7871,3.3109;.7782,-.323,2.4779; 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 1943 GEPOL Volume 1037.3491 GEPOL Surface-area 809.8340 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -686.59815452 615.00933290 -1301.60748742 -2172.39071097 870.78322355 -0.06882258 -1368.85879399 682.26063947 2.00635756 44.999990109674 44.999990109674 89.999980219349 -45.098154357637 -4.025100098101 -49.123254455739 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 -530.3363 -530.2683 -530.2621 -530.2449 -530.1332 -529.8807 -529.8445 -529.8201 -529.8033 -30.5793 -30.3917 -30.2951 -30.0079 -29.9858 -29.9113 -29.6417 -29.5470 -29.3665 -16.3651 -16.1784 -16.0559 -15.9453 -15.8864 -15.7550 -15.6278 -15.6242 -15.5497 -13.3793 -13.1587 -12.6500 -12.5255 -12.4438 -12.1221 -11.9865 -11.7780 -11.3239 -10.2020 -10.1684 -10.1096 -10.0600 -10.0134 -9.8726 -9.8233 -9.7613 -9.7227 2.8083 3.8869 4.2921 4.9747 5.1323 5.6591 5.9915 6.9894 7.5297 7.9001 8.4934 8.6688 8.9765 9.2796 9.4042 9.6307 9.8901 10.0263 22.1364 22.8156 22.9454 23.1768 23.3476 23.5339 23.9740 24.6184 24.9420 25.0797 25.2979 25.3980 26.1559 26.3283 26.5622 26.6608 27.2781 27.4960 27.9564 28.2894 28.3886 28.7308 29.5745 29.8627 30.1733 30.5178 30.6462 30.8835 31.1542 31.9596 32.1406 32.3638 32.7058 32.8494 33.4724 33.7023 33.7180 34.6187 35.1574 36.2469 37.5829 38.3218 38.4183 39.2167 40.6724 46.3158 47.6998 47.9373 48.1664 48.2433 48.2706 48.3918 48.4082 48.4646 48.4947 48.5540 48.6042 48.6794 48.7403 48.8024 48.8369 48.9383 48.9451 49.0625 49.1222 49.1911 49.3715 49.4591 50.0709 50.6542 50.9511 51.8729 52.8382 53.0711 53.3497 53.5479 53.8699 54.6770 55.0055 55.2209 56.3159 67.9850 68.6508 68.8649 69.3813 69.4325 69.7297 70.2289 70.5235 71.1112 73.6115 74.0658 74.2301 74.8217 74.8571 74.8973 75.1716 75.5249 75.8329 686.6629 688.5516 692.0223 693.0049 693.5741 695.2230 695.3266 696.2182 696.5763 -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 -0.940294 0.448675 0.452852 0.469054 0.447727 0.450700 -0.899264 0.468736 -0.946917 0.454010 0.470577 0.447994 -0.936728 0.451311 -0.902482 0.465810 -0.941558 0.449599 -0.900057 0.467786 0.467948 -0.911654 0.467585 0.460027 -0.898945 0.468037 0.469468 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 8.9403 0.5513 0.5471 0.5309 0.5523 0.5493 8.8993 0.5313 8.9469 0.5460 0.5294 0.5520 8.9367 0.5487 8.9025 0.5342 8.9416 0.5504 8.9001 0.5322 0.5321 8.9117 0.5324 0.5400 8.8989 0.5320 0.5305 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9403 0.4487 0.4529 0.4691 0.4477 0.4507 -0.8993 0.4687 -0.9469 0.4540 0.4706 0.4480 -0.9367 0.4513 -0.9025 0.4658 -0.9416 0.4496 -0.9001 0.4678 0.4679 -0.9117 0.4676 0.4600 -0.8989 0.4680 0.4695 1.6008 0.8180 0.8190 0.7657 0.8195 0.8183 1.6914 0.7648 1.5947 0.8159 0.8053 0.8278 1.6029 0.8190 1.6778 0.8093 1.6029 0.8270 1.6751 0.8025 0.7669 1.6369 0.8044 0.7730 1.6852 0.7656 0.8053 1.6008 0.8180 0.8190 0.7657 0.8195 0.8183 1.6914 0.7648 1.5947 0.8159 0.8053 0.8278 1.6029 0.8190 1.6778 0.8093 1.6029 0.8270 1.6751 0.8025 0.7669 1.6369 0.8044 0.7730 1.6852 0.7656 0.8053 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7099 0.6875 0.1596 0.1078 0.1314 0.7632 0.7106 0.1087 0.6998 0.1177 0.7636 0.6139 0.1253 0.1455 0.6930 0.6739 0.1822 0.1215 0.1861 0.1548 0.6942 0.6235 0.1454 0.6692 0.6521 0.7643 0.6591 0.7733 0.1739 0.7639 0.6298 0 1 0 2 0 17 1 14 2 24 3 14 4 12 4 18 5 16 5 18 6 7 6 10 6 13 6 22 8 9 8 11 8 15 9 24 10 16 11 12 12 13 14 15 14 19 16 17 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010802044 -686.525331215201 -0.29409 0.09081 -0.20327 -0.80305 -0.02041 -0.82346 -0.62086 0.04092 -0.57994 1.02749 2.61167 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:-.5008,-2.3501,.3498;-1.2834,-1.9473,-.063;-.3546,-1.7925,1.1391;-3.4441,-.7255,-.8991;-.3715,1.8362,-1.6472;.5965,-.7461,-2.0348;2.1899,.9226,-.1746;3.0045,1.1914,-.6119;-1.7879,1.249,.9531;-1.2082,.7084,1.5216;1.8857,.1063,-.6555;-1.1789,1.721,.3458;-.0808,2.402,-.9122;.7547,1.9863,-.6268;-2.4906,-.655,-.7916;-2.3355,.0618,-.1245;1.2404,-1.2017,-1.4635;.6788,-1.6574,-.7983;-.8182,.305,-2.7094;-1.5152,-.0621,-2.1234;-1.1696,.2552,-3.6035;2.4379,.0237,2.3717;2.4329,.3871,1.4578;2.8369,-.8477,2.2811;-.1867,-.5305,2.4229;-.4543,-.7871,3.3109;.7782,-.323,2.4779; 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 615.0093328958 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 3.208e-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:-.5008,-2.3501,.3498;-1.2834,-1.9473,-.063;-.3546,-1.7925,1.1391;-3.4441,-.7255,-.8991;-.3715,1.8362,-1.6472;.5965,-.7461,-2.0348;2.1899,.9226,-.1746;3.0045,1.1914,-.6119;-1.7879,1.249,.9531;-1.2082,.7084,1.5216;1.8857,.1063,-.6555;-1.1789,1.721,.3458;-.0808,2.402,-.9122;.7547,1.9863,-.6268;-2.4906,-.655,-.7916;-2.3355,.0618,-.1245;1.2404,-1.2017,-1.4635;.6788,-1.6574,-.7983;-.8182,.305,-2.7094;-1.5152,-.0621,-2.1234;-1.1696,.2552,-3.6035;2.4379,.0237,2.3717;2.4329,.3871,1.4578;2.8369,-.8477,2.2811;-.1867,-.5305,2.4229;-.4543,-.7871,3.3109;.7782,-.323,2.4779; 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 1943 GEPOL Volume 1037.3491 GEPOL Surface-area 809.8340 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -686.59813494 615.00933290 -1301.60746783 -2172.38991003 870.78244219 -0.06883803 -1368.85770803 682.25957309 2.00635911 44.999990131899 44.999990131899 89.999980263798 -45.098173537781 -4.025102460936 -49.123275998717 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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