Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.5789,-1.9565,-.6467;-3.4201,-1.8883,-.18;-2.6706,-2.7274,-1.2198;2.3091,1.2538,.67;1.0013,-1.9508,-.179;-.383,-2.5641,1.6298;-2.5314,1.8241,.638;-2.2863,2.7484,.5258;1.4187,1.625,.3699;.6788,1.2692,1.0254;-2.3574,1.4185,-.2365;1.2065,1.2077,-.5672;1.709,-1.8809,-.8518;2.4739,-1.5666,-.3578;3.6992,.6407,1.1158;4.3978,1.1556,.695;-.3645,-1.861,.9716;-1.1808,-1.9706,.4413;-.3735,.7403,1.8611;-1.1986,1.1306,1.4816;-.4063,-.2122,1.6228;-1.8547,.4811,-1.6786;-2.1468,-.4161,-1.4155;-2.3364,.6814,-2.4883;.8915,.5297,-1.8163;1.1773,-.3876,-1.5909;-.0899,.4962,-1.844;3.8072,.8153,2.0582; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 617.0076350520 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 2.398e-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 0.015 sec Total time needed 0.027 sec 1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 5 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.5789,-1.9565,-.6467;-3.4201,-1.8883,-.18;-2.6706,-2.7274,-1.2198;2.3091,1.2538,.67;1.0013,-1.9508,-.179;-.383,-2.5641,1.6298;-2.5314,1.8241,.638;-2.2863,2.7484,.5258;1.4187,1.625,.3699;.6788,1.2692,1.0254;-2.3574,1.4185,-.2365;1.2065,1.2077,-.5672;1.709,-1.8809,-.8518;2.4739,-1.5666,-.3578;3.6992,.6407,1.1158;4.3978,1.1556,.695;-.3645,-1.861,.9716;-1.1808,-1.9706,.4413;-.3735,.7403,1.8611;-1.1986,1.1306,1.4816;-.4063,-.2122,1.6228;-1.8547,.4811,-1.6786;-2.1468,-.4161,-1.4155;-2.3364,.6814,-2.4883;.8915,.5297,-1.8163;1.1773,-.3876,-1.5909;-.0899,.4962,-1.844;3.8072,.8153,2.0582; 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 2015 GEPOL Volume 1054.2917 GEPOL Surface-area 851.9131 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -687.04468014 617.00763505 -1304.05231520 -2162.61407009 858.56175489 -0.14960228 -1369.66509103 682.62041088 2.00648130 44.999963028498 44.999963028498 89.999926056995 -45.134408540622 -4.026390921129 -49.160799461751 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -531.2874 -531.0702 -530.9551 -530.6319 -530.6215 -530.2790 -530.2726 -530.2219 -530.1900 -31.7977 -31.0704 -30.8329 -30.6085 -30.5558 -30.4246 -30.1091 -29.8544 -29.8506 -17.0812 -16.8976 -16.6374 -16.5280 -16.4492 -16.3180 -16.1418 -16.1364 -15.9480 -15.9369 -13.6069 -13.4229 -13.3493 -12.9149 -12.5938 -12.3587 -12.2854 -12.1136 -11.7341 -10.8318 -10.7550 -10.4577 -10.4201 -10.3045 -10.2190 -10.0769 -10.0324 2.5923 3.3802 4.1051 4.2933 4.7835 5.2080 5.9554 6.0364 6.0749 6.7633 7.4672 7.9008 8.4252 8.7500 9.0358 9.4699 9.5649 10.0981 10.4309 20.7844 21.0656 21.7894 22.5493 22.8426 23.3201 23.6269 23.8716 24.3064 24.3650 24.5934 24.9675 25.4956 25.5777 25.8241 25.9566 26.7173 26.9188 27.4547 27.4962 27.9029 28.1898 28.6124 29.2415 29.3715 29.8638 30.1923 30.3740 31.1192 31.2942 31.5194 31.9304 32.0034 32.1950 32.6224 32.6736 33.0246 33.1572 34.0070 35.0145 35.8100 36.0691 37.4201 37.7726 38.5470 40.0137 46.7774 46.8330 47.0383 47.1602 47.4257 47.7608 47.8640 47.8914 47.9567 47.9708 48.0129 48.1299 48.1930 48.2646 48.2786 48.3087 48.4377 48.5144 48.5881 48.7254 48.8045 48.9509 49.2617 49.5746 49.9762 50.5398 50.7885 52.0122 52.5000 52.7259 52.9757 53.6200 53.7799 55.1098 55.4181 64.8767 65.0443 67.8450 68.2359 69.0103 69.2071 70.6820 71.1169 72.0035 72.1777 73.3016 73.5523 73.9183 74.1507 74.4633 75.1381 75.4392 78.2194 79.5935 686.7006 688.3560 688.7093 691.4140 693.3310 694.5350 695.5888 696.6800 698.7221 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.846160 0.488370 0.489320 0.503014 0.463950 0.476535 -0.906847 0.462630 -0.913400 0.500551 0.463914 0.498143 -0.908612 0.456091 -0.857715 0.484118 -0.885399 0.482148 -0.940519 0.465722 0.469683 -0.884831 0.482232 0.476614 -0.937560 0.463139 0.470879 0.483992 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 8.8462 0.5116 0.5107 0.4970 0.5360 0.5235 8.9068 0.5374 8.9134 0.4994 0.5361 0.5019 8.9086 0.5439 8.8577 0.5159 8.8854 0.5179 8.9405 0.5343 0.5303 8.8848 0.5178 0.5234 8.9376 0.5369 0.5291 0.5160 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 -0.8462 0.4884 0.4893 0.5030 0.4640 0.4765 -0.9068 0.4626 -0.9134 0.5006 0.4639 0.4981 -0.9086 0.4561 -0.8577 0.4841 -0.8854 0.4821 -0.9405 0.4657 0.4697 -0.8848 0.4822 0.4766 -0.9376 0.4631 0.4709 0.4840 1.7630 0.7459 0.7453 0.7742 0.8067 0.7580 1.6410 0.7704 1.6624 0.7748 0.8063 0.7786 1.6370 0.7812 1.7208 0.7503 1.7154 0.7845 1.6265 0.8112 0.8027 1.7161 0.7836 0.7580 1.6311 0.8129 0.8015 0.7504 1.7630 0.7459 0.7453 0.7742 0.8067 0.7580 1.6410 0.7704 1.6624 0.7748 0.8063 0.7786 1.6370 0.7812 1.7208 0.7503 1.7154 0.7845 1.6265 0.8112 0.8027 1.7161 0.7836 0.7580 1.6311 0.8129 0.8015 0.7504 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7451 0.7446 0.1269 0.1255 0.5782 0.1943 0.6747 0.1307 0.7566 0.7718 0.6731 0.1679 0.5067 0.5132 0.2668 0.1318 0.2643 0.7706 0.1616 0.7509 0.7509 0.6541 0.1372 0.6434 0.6634 0.6549 0.7568 0.1361 0.6507 0.6637 0 1 0 2 0 17 0 22 3 8 3 14 4 12 4 16 5 16 6 7 6 10 6 19 8 9 8 11 9 18 10 21 11 24 12 13 12 25 14 15 14 27 16 17 16 20 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010677797 -686.977676169805 -1.20511 0.30378 -0.90133 -1.49530 0.07893 -1.41637 0.12319 0.13551 0.25869 1.69866 4.31764 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.5792,-1.9563,-.645;-3.4222,-1.8961,-.1817;-2.6619,-2.7242,-1.2216;2.3096,1.2566,.6683;1.0009,-1.9517,-.1796;-.3826,-2.5611,1.6304;-2.5317,1.8266,.6383;-2.2833,2.7492,.5213;1.418,1.6261,.37;.6802,1.2657,1.0261;-2.3611,1.4154,-.2338;1.2069,1.2083,-.5673;1.7085,-1.881,-.8525;2.4732,-1.5667,-.3587;3.6981,.6408,1.1156;4.3985,1.1527,.695;-.3647,-1.8591,.9714;-1.1798,-1.9727,.4397;-.374,.7424,1.8608;-1.1984,1.1352,1.4826;-.4098,-.2099,1.6224;-1.8558,.4814,-1.6775;-2.1449,-.4175,-1.4162;-2.3378,.6831,-2.4865;.8901,.5296,-1.815;1.1765,-.3873,-1.5898;-.0911,.4955,-1.8413;3.8087,.8107,2.0583; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 617.0679289436 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 2.395e-02 Time for diagonalization 0.016 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.019 sec Total time needed 0.036 sec 1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 5 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.5792,-1.9563,-.645;-3.4222,-1.8961,-.1817;-2.6619,-2.7242,-1.2216;2.3096,1.2566,.6683;1.0009,-1.9517,-.1796;-.3826,-2.5611,1.6304;-2.5317,1.8266,.6383;-2.2833,2.7492,.5213;1.418,1.6261,.37;.6802,1.2657,1.0261;-2.3611,1.4154,-.2338;1.2069,1.2083,-.5673;1.7085,-1.881,-.8525;2.4732,-1.5667,-.3587;3.6981,.6408,1.1156;4.3985,1.1527,.695;-.3647,-1.8591,.9714;-1.1798,-1.9727,.4397;-.374,.7424,1.8608;-1.1984,1.1352,1.4826;-.4098,-.2099,1.6224;-1.8558,.4814,-1.6775;-2.1449,-.4175,-1.4162;-2.3378,.6831,-2.4865;.8901,.5296,-1.815;1.1765,-.3873,-1.5898;-.0911,.4955,-1.8413;3.8087,.8107,2.0583; 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 2013 GEPOL Volume 1054.3689 GEPOL Surface-area 851.9621 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -687.04468096 617.06792894 -1304.11260990 -2162.73203463 858.61942473 -0.14958918 -1369.67306260 682.62838165 2.00646955 44.999957960831 44.999957960831 89.999915921663 -45.135432762715 -4.026490409363 -49.161923172078 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -531.2863 -531.0688 -530.9512 -530.6328 -530.6214 -530.2774 -530.2746 -530.2202 -530.1892 -31.7968 -31.0786 -30.8347 -30.6085 -30.5584 -30.4275 -30.1107 -29.8571 -29.8517 -17.0773 -16.8954 -16.6392 -16.5418 -16.4552 -16.3188 -16.1448 -16.1378 -15.9521 -15.9398 -13.6104 -13.4239 -13.3480 -12.9139 -12.5937 -12.3570 -12.2856 -12.1139 -11.7345 -10.8311 -10.7579 -10.4578 -10.4196 -10.3057 -10.2197 -10.0775 -10.0328 2.5948 3.3836 4.1068 4.2970 4.7864 5.2108 5.9586 6.0454 6.0792 6.7657 7.4684 7.9025 8.4261 8.7522 9.0343 9.4738 9.5638 10.1009 10.4353 20.7797 21.0656 21.7896 22.5511 22.8496 23.3149 23.6341 23.8729 24.3069 24.3678 24.5951 24.9725 25.4937 25.5788 25.8184 25.9557 26.7157 26.9203 27.4601 27.4941 27.9018 28.1922 28.6091 29.2456 29.3781 29.8581 30.1877 30.3800 31.1167 31.3030 31.5250 31.9290 32.0037 32.2099 32.6264 32.6796 33.0265 33.1477 34.0066 35.0233 35.8184 36.0692 37.4037 37.7791 38.5431 40.0311 46.7867 46.8378 47.0390 47.1530 47.4282 47.7611 47.8604 47.8896 47.9540 47.9686 48.0131 48.1297 48.1926 48.2649 48.2783 48.3084 48.4370 48.5115 48.5871 48.7229 48.8073 48.9514 49.2623 49.5775 49.9725 50.5380 50.7876 52.0233 52.4946 52.7208 52.9753 53.6204 53.7768 55.1076 55.4185 64.9038 65.0613 67.8469 68.2312 69.0105 69.2040 70.6909 71.1189 72.0386 72.1969 73.3157 73.5636 73.9319 74.1520 74.4586 75.1507 75.4296 78.2197 79.6116 686.7068 688.3617 688.7090 691.4169 693.3267 694.5358 695.5897 696.6835 698.7324 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.846188 0.488477 0.489221 0.502964 0.463948 0.476454 -0.906857 0.462676 -0.913445 0.500537 0.463882 0.498104 -0.908551 0.456077 -0.857821 0.484110 -0.885441 0.482209 -0.940416 0.465808 0.469780 -0.884840 0.482334 0.476624 -0.937631 0.463144 0.470858 0.483985 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 8.8462 0.5115 0.5108 0.4970 0.5361 0.5235 8.9069 0.5373 8.9134 0.4995 0.5361 0.5019 8.9086 0.5439 8.8578 0.5159 8.8854 0.5178 8.9404 0.5342 0.5302 8.8848 0.5177 0.5234 8.9376 0.5369 0.5291 0.5160 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 -0.8462 0.4885 0.4892 0.5030 0.4639 0.4765 -0.9069 0.4627 -0.9134 0.5005 0.4639 0.4981 -0.9086 0.4561 -0.8578 0.4841 -0.8854 0.4822 -0.9404 0.4658 0.4698 -0.8848 0.4823 0.4766 -0.9376 0.4631 0.4709 0.4840 1.7629 0.7458 0.7454 0.7743 0.8067 0.7581 1.6410 0.7703 1.6624 0.7747 0.8064 0.7786 1.6371 0.7812 1.7206 0.7503 1.7154 0.7844 1.6265 0.8111 0.8026 1.7161 0.7834 0.7580 1.6310 0.8129 0.8015 0.7505 1.7629 0.7458 0.7454 0.7743 0.8067 0.7581 1.6410 0.7703 1.6624 0.7747 0.8064 0.7786 1.6371 0.7812 1.7206 0.7503 1.7154 0.7844 1.6265 0.8111 0.8026 1.7161 0.7834 0.7580 1.6310 0.8129 0.8015 0.7505 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.7450 0.7447 0.1269 0.1253 0.5785 0.1941 0.6748 0.1307 0.7567 0.7718 0.6731 0.1680 0.5064 0.5133 0.2670 0.1318 0.2643 0.7706 0.1617 0.7509 0.7509 0.6540 0.1372 0.6433 0.6633 0.6549 0.7567 0.1362 0.6506 0.6637 0 1 0 2 0 17 0 22 3 8 3 14 4 12 4 16 5 16 6 7 6 10 6 19 8 9 8 11 9 18 10 21 11 24 12 13 12 25 14 15 14 27 16 17 16 20 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010679154 -686.977684224530 -1.18976 0.30176 -0.88800 -1.51635 0.07844 -1.43791 0.11543 0.13581 0.25124 1.70858 4.34288 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.5792,-1.9563,-.645;-3.4222,-1.8961,-.1817;-2.6619,-2.7242,-1.2216;2.3096,1.2566,.6683;1.0009,-1.9517,-.1796;-.3826,-2.5611,1.6304;-2.5317,1.8266,.6383;-2.2833,2.7492,.5213;1.418,1.6261,.37;.6802,1.2657,1.0261;-2.3611,1.4154,-.2338;1.2069,1.2083,-.5673;1.7085,-1.881,-.8525;2.4732,-1.5667,-.3587;3.6981,.6408,1.1156;4.3985,1.1527,.695;-.3647,-1.8591,.9714;-1.1798,-1.9727,.4397;-.374,.7424,1.8608;-1.1984,1.1352,1.4826;-.4098,-.2099,1.6224;-1.8558,.4814,-1.6775;-2.1449,-.4175,-1.4162;-2.3378,.6831,-2.4865;.8901,.5296,-1.815;1.1765,-.3873,-1.5898;-.0911,.4955,-1.8413;3.8087,.8107,2.0583; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 617.0679289436 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 2.395e-02 Time for diagonalization 0.018 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.017 sec Total time needed 0.036 sec 1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 5 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.5792,-1.9563,-.645;-3.4222,-1.8961,-.1817;-2.6619,-2.7242,-1.2216;2.3096,1.2566,.6683;1.0009,-1.9517,-.1796;-.3826,-2.5611,1.6304;-2.5317,1.8266,.6383;-2.2833,2.7492,.5213;1.418,1.6261,.37;.6802,1.2657,1.0261;-2.3611,1.4154,-.2338;1.2069,1.2083,-.5673;1.7085,-1.881,-.8525;2.4732,-1.5667,-.3587;3.6981,.6408,1.1156;4.3985,1.1527,.695;-.3647,-1.8591,.9714;-1.1798,-1.9727,.4397;-.374,.7424,1.8608;-1.1984,1.1352,1.4826;-.4098,-.2099,1.6224;-1.8558,.4814,-1.6775;-2.1449,-.4175,-1.4162;-2.3378,.6831,-2.4865;.8901,.5296,-1.815;1.1765,-.3873,-1.5898;-.0911,.4955,-1.8413;3.8087,.8107,2.0583; 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 2013 GEPOL Volume 1054.3689 GEPOL Surface-area 851.9621 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -687.04465456 617.06792894 -1304.11258351 -2162.73065420 858.61807070 -0.14958932 -1369.67137671 682.62672215 2.00647196 44.999957960521 44.999957960521 89.999915921041 -45.135385318009 -4.026488828357 -49.161874146366 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -531.2881 -531.0621 -530.9486 -530.6329 -530.6212 -530.2765 -530.2730 -530.2179 -530.1887 -31.7971 -31.0763 -30.8334 -30.6084 -30.5576 -30.4269 -30.1103 -29.8565 -29.8514 -17.0775 -16.8956 -16.6376 -16.5408 -16.4542 -16.3186 -16.1445 -16.1374 -15.9516 -15.9395 -13.6101 -13.4229 -13.3477 -12.9131 -12.5926 -12.3567 -12.2853 -12.1134 -11.7341 -10.8302 -10.7556 -10.4576 -10.4194 -10.3053 -10.2194 -10.0767 -10.0325 2.5952 3.3841 4.1073 4.2976 4.7866 5.2111 5.9587 6.0468 6.0799 6.7658 7.4687 7.9028 8.4266 8.7527 9.0346 9.4740 9.5641 10.1009 10.4352 20.7798 21.0657 21.7897 22.5515 22.8503 23.3153 23.6341 23.8731 24.3073 24.3682 24.5954 24.9728 25.4942 25.5791 25.8186 25.9565 26.7160 26.9207 27.4607 27.4944 27.9022 28.1925 28.6094 29.2463 29.3783 29.8593 30.1881 30.3813 31.1173 31.3034 31.5258 31.9297 32.0049 32.2111 32.6267 32.6803 33.0269 33.1481 34.0070 35.0237 35.8185 36.0694 37.4039 37.7796 38.5434 40.0313 46.7866 46.8376 47.0394 47.1534 47.4292 47.7625 47.8619 47.8905 47.9544 47.9695 48.0138 48.1300 48.1929 48.2649 48.2787 48.3086 48.4373 48.5120 48.5876 48.7233 48.8079 48.9518 49.2627 49.5778 49.9722 50.5389 50.7881 52.0238 52.4948 52.7217 52.9756 53.6206 53.7771 55.1079 55.4187 64.9058 65.0623 67.8472 68.2316 69.0108 69.2044 70.6911 71.1192 72.0406 72.1979 73.3159 73.5639 73.9320 74.1524 74.4588 75.1511 75.4299 78.2196 79.6114 686.7103 688.3635 688.7097 691.4184 693.3290 694.5363 695.5903 696.6846 698.7318 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.846081 0.488438 0.489198 0.502960 0.463942 0.476455 -0.906829 0.462654 -0.913483 0.500532 0.463891 0.498114 -0.908548 0.456077 -0.857791 0.484096 -0.885448 0.482191 -0.940385 0.465806 0.469766 -0.884853 0.482318 0.476632 -0.937622 0.463139 0.470854 0.483974 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 8.8461 0.5116 0.5108 0.4970 0.5361 0.5235 8.9068 0.5373 8.9135 0.4995 0.5361 0.5019 8.9085 0.5439 8.8578 0.5159 8.8854 0.5178 8.9404 0.5342 0.5302 8.8849 0.5177 0.5234 8.9376 0.5369 0.5291 0.5160 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 -0.8461 0.4884 0.4892 0.5030 0.4639 0.4765 -0.9068 0.4627 -0.9135 0.5005 0.4639 0.4981 -0.9085 0.4561 -0.8578 0.4841 -0.8854 0.4822 -0.9404 0.4658 0.4698 -0.8849 0.4823 0.4766 -0.9376 0.4631 0.4709 0.4840 1.7630 0.7459 0.7454 0.7743 0.8067 0.7581 1.6410 0.7704 1.6624 0.7747 0.8064 0.7785 1.6371 0.7812 1.7206 0.7503 1.7154 0.7844 1.6266 0.8111 0.8026 1.7161 0.7835 0.7580 1.6310 0.8129 0.8015 0.7505 1.7630 0.7459 0.7454 0.7743 0.8067 0.7581 1.6410 0.7704 1.6624 0.7747 0.8064 0.7785 1.6371 0.7812 1.7206 0.7503 1.7154 0.7844 1.6266 0.8111 0.8026 1.7161 0.7835 0.7580 1.6310 0.8129 0.8015 0.7505 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7451 0.7447 0.1270 0.1254 0.5785 0.1941 0.6748 0.1307 0.7567 0.7718 0.6731 0.1680 0.5063 0.5133 0.2670 0.1318 0.2643 0.7706 0.1617 0.7509 0.7509 0.6539 0.1372 0.6433 0.6633 0.6549 0.7567 0.1362 0.6506 0.6637 0 1 0 2 0 17 0 22 3 8 3 14 4 12 4 16 5 16 6 7 6 10 6 19 8 9 8 11 9 18 10 21 11 24 12 13 12 25 14 15 14 27 16 17 16 20 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010679154 -686.977657830786 -1.18976 0.30166 -0.88810 -1.51635 0.07830 -1.43805 0.11543 0.13571 0.25113 1.70873 4.34325