Orca 5.0.2 RELEASE 1 2 3 4 5 6 14s9p3d1f 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 5s5p3d1f 5s3p2d1f 5s3p2d1f 5s3p2d1f 3s2p1d 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 S P O O N C C H H H H H H H H 1 2 3 3 4 5 5 6 6 6 6 6 6 6 6 133.06566099999998 AuxInfo=1/0/N:7,6,5,4,3,2,1/CRV:4.1,6.4/rA:15nSP4OO1NCCHHHHHHHH/rB:s1;s2;s2;s2;s1;s3;s5;s5;s6;s6;s6;s7;s7;s7;/rC:-1.2555,-.3911,.7288;.3991,.5663,-.0865;1.3384,-.5071,-.8158;.0331,1.6147,-1.0772;1.2264,.9225,1.2998;-2.4349,-.2395,-.6465;1.6947,-1.7561,-.2214;.7763,1.5515,1.9516;2.2135,1.1261,1.1985;-2.68,.8014,-.8374;-3.3367,-.7624,-.3339;-2.0579,-.7104,-1.5507;1.7084,-1.7121,.8678;2.694,-2.0083,-.5705;.9992,-2.5325,-.5394; Method DFT(GTOs) Exchange WB97X-D3 Correlation WB97X-D3 PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.195728 ScalDFX 0.000000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF Long-range corrected/Screened/Range-Separated Hybrid DFT is turned on Amount of maximum screened exact exchange 0.804272 Range separation parameter mu (erf(mu*r12)/r12) 0.250000 RI-approximation to the Coulomb term is turned on functions 435 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 74 Dim 351 ENuc 518.8629686088 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 20 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-07 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 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 3.000e-11 Eh TCut 1.000e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-07 Eh 1-El. energy change 1.000e-04 Eh TolErr 1.000e-07 Smallest eigenvalue 5.044e-04 Time for diagonalization 0.034 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.015 sec Total time needed 0.051 sec 16 15 8 8 7 6 6 1 1 1 1 1 1 1 1 133.06566099999998 AuxInfo=1/0/N:7,6,5,4,3,2,1/CRV:4.1,6.4/rA:15nSP4OO1NCCHHHHHHHH/rB:s1;s2;s2;s2;s1;s3;s5;s5;s6;s6;s6;s7;s7;s7;/rC:-1.2555,-.3911,.7288;.3991,.5663,-.0865;1.3384,-.5071,-.8158;.0331,1.6147,-1.0772;1.2264,.9225,1.2998;-2.4349,-.2395,-.6465;1.6947,-1.7561,-.2214;.7763,1.5515,1.9516;2.2135,1.1261,1.1985;-2.68,.8014,-.8374;-3.3367,-.7624,-.3339;-2.0579,-.7104,-1.5507;1.7084,-1.7121,.8678;2.694,-2.0083,-.5705;.9992,-2.5325,-.5394; 0 1 wb97x-d3 def2-TZVPP def2/J RIJCOSX DEFGRID2 scfconv7 smallprint printgap noloewdin NOSOSCF MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 133.06566099999998 AuxInfo=1/0/N:7,6,5,4,3,2,1/CRV:4.1,6.4/rA:15nSP4OO1NCCHHHHHHHH/rB:s1;s2;s2;s2;s1;s3;s5;s5;s6;s6;s6;s7;s7;s7;/rC:-1.2555,-.3911,.7288;.3991,.5663,-.0865;1.3384,-.5071,-.8158;.0331,1.6147,-1.0772;1.2264,.9225,1.2998;-2.4349,-.2395,-.6465;1.6947,-1.7561,-.2214;.7763,1.5515,1.9516;2.2135,1.1261,1.1985;-2.68,.8014,-.8374;-3.3367,-.7624,-.3339;-2.0579,-.7104,-1.5507;1.7084,-1.7121,.8678;2.694,-2.0083,-.5705;.9992,-2.5325,-.5394; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM S P O N C H 2.4900 2.1200 1.5200 1.8900 1.8500 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 922 GEPOL Volume 969.6921 GEPOL Surface-area 568.4773 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.0s) Overall time for CPCM initialization 0.0s -1025.94766031 518.86296861 -1544.81062892 -2445.53332466 900.72269574 -0.03417119 -2049.16114675 1023.21348644 2.00267214 37.000021091172 37.000021091172 74.000042182344 -62.576173173579 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 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-2102.6121 -524.3201 -522.5120 -392.6589 -280.9195 -280.2567 -219.1744 -183.8934 -163.4813 -163.3900 -163.2689 -133.6534 -133.6219 -133.5664 -32.2268 -29.8046 -27.3687 -24.5838 -22.4238 -21.0076 -18.5210 -17.0328 -16.4878 -15.6294 -15.3364 -14.8067 -14.2945 -14.0812 -13.2589 -12.4807 -12.0389 -11.8519 -11.2924 -10.6270 -10.4155 -9.4615 2.4323 3.0496 3.7401 3.8305 4.1577 4.6513 4.9102 4.9985 5.2957 5.5080 5.7063 6.1730 6.2935 6.7632 7.2041 7.9277 8.1803 8.5549 8.5899 9.2473 9.3931 9.4870 9.6975 10.1487 10.6935 10.9402 11.8245 12.3054 12.4833 12.7663 12.8254 13.1993 13.6670 13.9623 14.2385 14.2817 14.6702 14.8844 15.1723 15.2877 15.5300 15.6456 15.9409 16.5901 16.7483 17.3266 17.7278 18.2812 18.3718 19.4104 19.5829 19.7247 20.4592 21.3294 22.2509 22.4436 22.5561 22.8589 23.4285 24.6178 24.8583 25.2942 25.3686 25.8563 26.5425 26.9411 27.4610 27.8862 28.3866 28.6982 28.9469 29.4085 30.1977 30.4177 30.8653 31.2868 31.5424 31.8430 32.3665 32.4855 33.5739 34.1237 34.7283 34.9661 35.4738 35.8703 37.1013 37.2128 37.5504 38.3070 39.3694 39.8256 39.9573 40.1456 40.4430 41.0548 41.3880 41.8328 41.9241 42.0168 42.3269 42.4650 43.2035 43.9982 44.1576 44.3693 44.7064 45.0121 45.6415 45.7848 46.2636 46.6327 46.9197 47.2214 47.9612 48.6213 48.8131 49.4304 50.3600 50.7528 51.5936 51.7141 52.3162 53.0652 53.5312 53.6891 54.5133 56.0944 57.1600 57.7496 58.4483 58.7609 59.0082 60.2288 61.9034 62.6065 63.0566 63.8327 64.0639 64.3795 65.3765 65.6291 66.5353 67.1545 68.2042 69.2090 69.9149 70.2301 71.4244 71.7686 72.3965 72.9214 74.1240 74.8074 75.6838 76.4443 78.1171 78.8494 78.9980 79.1541 80.0310 81.1233 81.9224 82.0647 82.3789 82.7942 83.1975 83.7995 84.1387 84.4771 84.8255 85.0207 86.0018 86.1940 86.5793 87.1304 87.6014 88.5620 90.0177 91.4675 91.5824 92.6794 92.8925 93.1005 93.5851 93.8358 93.8785 95.8966 96.4465 96.6497 97.2014 97.7441 98.3527 99.8150 100.0929 100.6651 101.0856 101.5671 101.8637 102.2214 102.6346 103.2117 105.2194 106.0983 106.5893 107.1546 107.4929 108.0657 108.3066 109.1726 109.8390 110.4338 111.6373 111.7880 112.3650 112.5043 112.9386 113.9564 114.3285 115.3630 116.0143 116.3842 116.7562 117.5420 117.9697 118.4528 118.8360 119.6692 124.2733 124.8108 125.3896 126.0827 126.6394 126.8109 126.9642 127.4778 127.9177 132.3388 132.5461 134.3897 137.1067 137.4704 138.5264 138.7636 139.6276 140.5591 141.0000 141.0884 142.3016 142.3995 143.3064 143.4293 143.7915 144.0983 144.5407 145.3758 145.8776 146.9431 147.1763 147.5789 147.7263 147.9563 148.5402 150.2575 151.5814 151.8749 152.3379 152.9606 153.7167 154.3415 155.0554 155.1069 155.5634 156.7598 157.8333 161.5995 163.3537 165.2030 167.4753 168.3999 169.5189 172.7303 175.7747 176.0424 176.5050 177.5105 178.5913 181.6870 183.2754 185.4287 186.4239 187.4167 187.7684 188.8592 189.5527 190.4520 190.9717 192.0260 194.8442 197.7172 200.6433 212.5262 225.8874 235.8854 246.6863 254.9221 259.9531 457.5262 525.8988 638.9559 642.6547 887.2705 1193.0795 1198.7413 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 S P O O N C C H H H H H H H H -0.186811 0.790963 -0.364322 -0.673440 -0.345260 -0.237951 -0.099905 0.186365 0.190314 0.121378 0.136191 0.130989 0.105697 0.127381 0.118409 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 S P O O N C C H H H H H H H H 16.1868 14.2090 8.3643 8.6734 7.3453 6.2380 6.0999 0.8136 0.8097 0.8786 0.8638 0.8690 0.8943 0.8726 0.8816 16.0000 15.0000 8.0000 8.0000 7.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.1868 0.7910 -0.3643 -0.6734 -0.3453 -0.2380 -0.0999 0.1864 0.1903 0.1214 0.1362 0.1310 0.1057 0.1274 0.1184 2.2646 5.4405 2.0358 1.9177 3.1134 3.9144 3.8391 1.0113 1.0073 1.0109 0.9980 1.0009 1.0004 0.9924 0.9890 2.2646 5.4405 2.0358 1.9177 3.1134 3.9144 3.8391 1.0113 1.0073 1.0109 0.9980 1.0009 1.0004 0.9924 0.9890 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 1.1258 0.9953 1.1618 1.8649 1.1703 0.8636 0.9539 0.9514 0.9767 0.9630 0.9733 0.9723 0.9775 0.9809 0 1 0 5 1 2 1 3 1 4 2 6 4 7 4 8 5 9 5 10 5 11 6 12 6 13 6 14 -0.004328536 -1025.951988848562 -0.12080 0.59685 0.47605 -4.80393 3.56203 -1.24189 0.28654 1.20097 1.48750 1.99539 5.07189